3
Lattice="12.131760799999997 0.0 0.0 0.0 11.846158849999993 0.0 0.0 0.0 10.0" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="3.0113422220948496 0.0 0.0 0.0 3.007831950652439 0.0 0.0 0.0 -0.12731288244968497" energy=-15.02671003 stress="-4.272793592869783e-05 -0.0 -0.0 -0.0 -4.267812868587329e-05 -0.0 -0.0 -0.0 1.8064425372496363e-06" free_energy=-15.05990798 "energy_our GAP"=-15.5303398951017 "binding_energy_our GAP"=-1.6960087268994224 "energy_GAP Dragoni"=-10380.429809888265 "binding_energy_GAP Dragoni"=0.6434758361701824 "energy_EAM Mendelev"=-5.347862354222251 "binding_energy_EAM Mendelev"=-1.7826207847407503 energy_Finnis-Sinclair=-4.42150157475718 binding_energy_Finnis-Sinclair=-1.4738338582523933 pbc="T T T"
Fe       5.00000000       5.00000000       5.00000000       2.90400000      -1.46884800      -0.84836020       0.00000000
Fe       7.13176080       5.00000000       5.00000000       2.90400000       1.46884800      -0.84836020       0.00000000
Fe       6.06588040       6.84615885       5.00000000       2.90400000       0.00000000       1.69672040       0.00000000
4
Lattice="11.807253430000001 0.0 0.0 0.0 11.844035949999999 0.0 0.0 0.0 12.142609520000002" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="4.960114792019733 0.05248615986081721 0.0 0.05248615986081721 4.946763383337282 0.0 0.0 0.0 4.848845745409125" energy=-21.60544268 stress="-0.013746028536481315 -0.00014545555525809356 -0.0 -0.00014545555525809356 -0.013709027609598235 -0.0 -0.0 -0.0 -0.013437667227505707" free_energy=-21.61401789 "energy_our GAP"=-22.927362757204524 "binding_energy_our GAP"=-2.2510694511666527 "energy_GAP Dragoni"=-13838.48512957841 "binding_energy_GAP Dragoni"=1.1654634043225087 "energy_EAM Mendelev"=-7.652258547705728 "binding_energy_EAM Mendelev"=-1.913064636926432 energy_Finnis-Sinclair=-6.819798926783503 binding_energy_Finnis-Sinclair=-1.7049497316958757 pbc="T T T"
Fe       5.00000000       6.42360976       6.07126970       2.67500000      -3.33851672       0.35302334       0.00000000
Fe       6.60122012       5.00000000       6.07127191       2.67100000       0.73734376      -3.27133017       0.00000000
Fe       6.80721990       6.84400149       7.14260952       2.65700000       1.30058648       1.45915342       2.78090814
Fe       6.80725343       6.84403595       5.00000000       2.65700000       1.30058648       1.45915342      -2.78090814
5
Lattice="11.957578520000002 0.0 0.0 0.0 12.248680259999995 0.0 0.0 0.0 13.706636679999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="4.172779715152906 -0.1435715403167814 0.0 -0.1435715403167814 3.956978981802045 0.0 0.0 0.0 4.831999482954757" energy=-28.54685535 stress="-5.42417726433972e-05 1.8662798852394789e-06 -0.0 1.8662798852394789e-06 -5.143658878186022e-05 -0.0 -0.0 -0.0 -6.281094025061435e-05" free_energy=-28.58554007 "energy_our GAP"=-29.445577880668246 "binding_energy_our GAP"=-2.4083443379991714 "energy_GAP Dragoni"=-17296.801426737056 "binding_energy_GAP Dragoni"=1.4264604515137762 "energy_EAM Mendelev"=-11.2626882716755 "binding_energy_EAM Mendelev"=-2.2525376543351 energy_Finnis-Sinclair=-10.51924921455553 binding_energy_Finnis-Sinclair=-2.1038498429111057 pbc="T T T"
Fe       5.00000000       7.24868026       6.85331834       2.88600000      -1.22601399       1.82556277       0.00000000
Fe       5.65930236       6.13020814       8.70663668       3.04400000       0.04203549       0.05987845       1.35258140
Fe       5.65930236       6.13020814       5.00000000       3.04400000       0.04203549       0.05987845      -1.35258140
Fe       5.02032813       5.00000000       6.85331834       2.89400000      -1.06134814      -1.85001534       0.00000000
Fe       6.95757852       6.14194458       6.85331834       2.88600000       2.20329114      -0.09530433       0.00000000
6
Lattice="13.595193820000002 0.0 0.0 0.0 13.589574040000002 0.0 0.0 0.0 12.71013074" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="2.1245789112986846 0.0 0.0 0.0 2.092365549786889 0.0 0.0 0.0 2.6649524791189165" energy=-36.22894186 stress="-0.003925248189466029 -0.0 -0.0 -0.0 -0.003865732659928226 -0.0 -0.0 -0.0 -0.0049236109038097884" free_energy=-36.23069185 "energy_our GAP"=-36.059267332511425 "binding_energy_our GAP"=-2.5291066506174262 "energy_GAP Dragoni"=-20755.029608589273 "binding_energy_GAP Dragoni"=1.6151443673793437 "energy_EAM Mendelev"=-14.56126700277823 "binding_energy_EAM Mendelev"=-2.4268778337963717 energy_Finnis-Sinclair=-14.1376248210231 binding_energy_Finnis-Sinclair=-2.35627080350385 pbc="T T T"
Fe       6.80795816       6.79478698       7.71013074       2.82500000       0.03934979       0.00000000       1.09771719
Fe       8.59519382       6.79478698       6.35506537       3.12100000       0.46956565       0.00000000       0.00000000
Fe       5.00000000       6.79478698       6.35506545       3.05500000      -1.13135305       0.00000000      -0.00000000
Fe       6.80795808       6.79478698       5.00000000       2.82500000       0.03934979       0.00000000      -1.09771719
Fe       6.64244516       8.58957404       6.35506529       3.09000000       0.29154390       0.76617158      -0.00000000
Fe       6.64244516       5.00000000       6.35506545       3.09000000       0.29154390      -0.76617158       0.00000000
7
Lattice="12.483238980000001 0.0 0.0 0.0 13.516611290000002 0.0 0.0 0.0 13.40829891" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="3.3357338365714226 0.4549374656785861 0.4963747810382129 0.4549374656785861 4.59717568913686 -0.12600199371462134 0.4963747810382129 -0.12600199371462134 4.6312901308253736" energy=-43.17775779 stress="-0.005282492104880426 -0.0007204422440165468 -0.000786062674769995 -0.0007204422440165468 -0.007280120498934696 0.00019953766385654155 -0.000786062674769995 0.00019953766385654155 -0.007334144374252999" free_energy=-43.21964287 "energy_our GAP"=-43.09568436921583 "binding_energy_our GAP"=-2.6757551003249267 "energy_GAP Dragoni"=-24214.074471550666 "binding_energy_GAP Dragoni"=1.6332498631154522 "energy_EAM Mendelev"=-17.54402825220465 "binding_energy_EAM Mendelev"=-2.50628975031495 energy_Finnis-Sinclair=-16.96535227492788 binding_energy_Finnis-Sinclair=-2.4236217535611257 pbc="T T T"
Fe       5.95141848       5.00000000       7.28040318       2.87300000      -0.18053439      -1.02366038       0.39783254
Fe       6.08050430       7.84198570       5.00000000       2.87400000      -0.10070303       0.60895046      -0.91681113
Fe       7.48323898       6.40256104       6.20028821       2.86400000       1.16552540      -0.33650127      -0.34902358
Fe       5.00000000       7.11238493       6.94434892       2.86400000      -1.16246871       0.34117709       0.36398213
Fe       5.51137459       5.66860037       5.17395863       2.87500000      -0.40809609      -0.61464446      -0.81859013
Fe       6.79251025       6.76016748       8.40829891       2.87400000       0.32301895       0.00010087       1.08101304
Fe       6.87228966       8.51661129       6.99893219       2.87300000       0.36325787       1.02457769       0.24159713
8
Lattice="14.56622097 0.0 0.0 0.0 13.23163533 0.0 0.0 0.0 12.43237188" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="2.046910101392716 0.2441502145966937 -0.475810103013193 0.2441502145966937 1.6914941512397375 0.08909835075550622 -0.475810103013193 0.08909835075550622 1.6531877831663915" energy=-49.88036201 stress="-0.002836313868898517 -0.00033830828197290347 0.0006593092648378259 -0.00033830828197290347 -0.0023438295199470186 -0.0001234596906683311 0.0006593092648378259 -0.0001234596906683311 -0.0022907500598575705" free_energy=-49.89686499 "energy_our GAP"=-49.66709482435719 "binding_energy_our GAP"=-2.727615614910171 "energy_GAP Dragoni"=-27672.88543044854 "binding_energy_GAP Dragoni"=1.6760669928576135 "energy_EAM Mendelev"=-20.54844959965464 "binding_energy_EAM Mendelev"=-2.56855619995683 energy_Finnis-Sinclair=-19.99909505629007 binding_energy_Finnis-Sinclair=-2.4998868820362588 pbc="T T T"
Fe       7.35881004       7.04149201       5.00000000       2.67200000       0.51014905       0.13903909      -0.27957555
Fe       6.35980282       5.00000000       5.05075421       2.82700000      -0.08913197      -0.48502245      -0.43552931
Fe       8.29020750       7.12687591       7.43237188       2.83700000      -0.05419049      -0.17173497       0.24977103
Fe       6.18572974       5.95139404       7.18982722       2.79100000      -0.06982729      -0.24870394       0.49276298
Fe       9.56622097       6.74741627       5.59074976       2.87900000       0.70876704       0.19365826      -0.39156487
Fe       8.29020759       5.04927554       6.39814054       2.83700000      -0.04829444      -0.09448734       0.28457669
Fe       5.00000000       6.80930806       5.46641936       2.80800000      -0.87701432       0.01531850      -0.04603862
Fe       6.35980273       8.23163533       6.65946530       2.82600000      -0.08045757       0.65193285       0.12559766
9
Lattice="13.381309380000001 0.0 0.0 0.0 13.29214326 0.0 0.0 0.0 14.48128123" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="0.8031200227053905 -0.12912195691061817 -0.39040941184718675 -0.12912195691061817 0.8018973665504394 0.3716267026446235 -0.39040941184718675 0.3716267026446235 1.287350292447413" energy=-56.91375556 stress="-0.000989198499981008 0.0001590388017725343 0.00048086511811369956 0.0001590388017725343 -0.000987692561142133 -0.00045773055884052013 0.00048086511811369956 -0.00045773055884052013 -0.0015856222510171835" free_energy=-56.92281584 "energy_our GAP"=-56.94424296474313 "binding_energy_our GAP"=-2.846366869059203 "energy_GAP Dragoni"=-31131.365329244323 "binding_energy_GAP Dragoni"=1.7461536606670052 "energy_EAM Mendelev"=-23.87265526420474 "binding_energy_EAM Mendelev"=-2.6525172515783044 energy_Finnis-Sinclair=-23.43337920852203 binding_energy_Finnis-Sinclair=-2.603708800946892 pbc="T T T"
Fe       6.12441173       5.14869660       6.20477803       2.72500000      -0.26204067      -0.31581464      -0.04939397
Fe       7.37828853       5.00000000       8.23995082       2.81000000      -0.11675396       0.22794371      -0.13947663
Fe       5.50611426       8.29214326       8.27915197       2.72200000      -0.22680309       0.54380258      -0.00231384
Fe       5.21096859       6.01772120       8.27650488       2.72500000      -0.30117452      -0.27530454       0.04944861
Fe       6.95147391       6.91656949       5.00000000       2.72900000      -0.02873012       0.34313946      -0.55136674
Fe       8.38130938       5.55676461       6.20212936       2.72200000       0.55511940      -0.19959999       0.00267817
Fe       6.93545193       6.93181503       9.48128123       2.72900000       0.34438215      -0.01240754       0.55143944
Fe       5.00000000       7.26263373       6.24133134       2.81000000       0.23367133      -0.10503361       0.13994563
Fe       7.37332815       7.37602990       7.24064038       2.56600000      -0.19767052      -0.20672542      -0.00096066
10
Lattice="14.09289074 0.0 0.0 0.0 13.26275594 0.0 0.0 0.0 14.55257391" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-3.731868035304111 0.5026034548698237 -0.03646233187035496 0.5026034548698237 -2.8377009210508843 -0.05537934168150805 -0.03646233187035496 -0.05537934168150805 -4.027558198643962" energy=-63.86184905 stress="0.004136869140363879 -0.0005571485118502611 4.041940767283477e-05 -0.0005571485118502611 0.0031456625097197274 6.138938661512143e-05 4.041940767283477e-05 6.138938661512143e-05 0.0044646490887055145" free_energy=-63.88986461 "energy_our GAP"=-63.91208065737854 "binding_energy_our GAP"=-2.910436827603376 "energy_GAP Dragoni"=-34591.14648909188 "binding_energy_GAP Dragoni"=1.6720968897370767 "energy_EAM Mendelev"=-27.61591620435866 "binding_energy_EAM Mendelev"=-2.761591620435866 energy_Finnis-Sinclair=-27.79818720575441 binding_energy_Finnis-Sinclair=-2.7798187205754408 pbc="T T T"
Fe       9.09289074       5.38209027       6.35801294       2.92300000      -0.33167285       0.43106737       0.19686960
Fe       6.85167499       5.63704263       7.33960782       2.46500000       0.19609327       0.40614017      -0.02517482
Fe       7.94358681       7.45806542       5.74350388       2.82400000      -0.18161298      -0.32362369       0.16113430
Fe       7.07457594       6.68807652       9.55257391       2.93200000       0.12803032       0.11114684      -0.45591109
Fe       8.64367793       5.00000000       8.73222296       2.82900000      -0.22723571       0.13231646      -0.18593788
Fe       7.05883512       5.43755580       5.00000000       2.83600000      -0.00466135       0.07610691       0.24546523
Fe       5.52092470       7.11702071       5.89380515       2.92600000       0.48389688       0.01065180       0.28416809
Fe       6.69999122       8.26275594       7.71184989       2.82400000      -0.04556832      -0.40541040      -0.02656497
Fe       5.00000000       6.76976164       8.25869570       2.82600000       0.24711048      -0.13728388      -0.13397038
Fe       8.90087758       7.19376903       7.99787411       2.82100000      -0.26437974      -0.30111157      -0.06007807
11
Lattice="13.886014809999999 0.0 0.0 0.0 14.582436739999999 0.0 0.0 0.0 13.64352633" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-3.828206942604542 -0.15821430795412364 0.2901708247822567 -0.15821430795412364 -4.585798464917311 -0.1418068782834996 0.2901708247822567 -0.1418068782834996 -3.878377885230718" energy=-70.74650143 stress="0.0038578756734783085 0.0001594404740923305 -0.0002924196583058766 0.0001594404740923305 0.004621338555235521 0.000142905886297152 -0.0002924196583058766 0.000142905886297152 0.003908435442575147" free_energy=-70.7579696 "energy_our GAP"=-70.88096141206054 "binding_energy_our GAP"=-2.9629525265982988 "energy_GAP Dragoni"=-38050.715119199085 "binding_energy_GAP Dragoni"=1.6308258717353965 "energy_EAM Mendelev"=-30.85008978379751 "binding_energy_EAM Mendelev"=-2.8045536167088647 energy_Finnis-Sinclair=-31.29725530971261 binding_energy_Finnis-Sinclair=-2.845205028155692 pbc="T T T"
Fe       8.88601481       8.04903914       7.84008296       2.96800000      -0.51231575      -0.04882993      -0.10313319
Fe       7.39580154       7.34224175       6.05234472       2.65600000      -0.24424039       0.03692675       0.28678629
Fe       7.04836129       5.00000000       5.41937190       2.88600000       0.02308770       0.56409711       0.22849064
Fe       5.99854086       9.17235070       5.26833598       2.96700000       0.08843197      -0.27425292       0.42447599
Fe       5.73248032       5.60995014       7.16322093       2.81600000       0.17603334      -0.03591665      -0.21427038
Fe       6.76182461       7.24158690       8.64352633       2.80300000       0.50150320      -0.11205179      -0.36467146
Fe       8.38192061       9.58243674       5.92365562       2.88900000      -0.30342953      -0.52292294       0.10373391
Fe       5.00000000       7.92698823       7.07434623       2.80400000       0.27113055      -0.02167606      -0.56773354
Fe       6.84373734       9.42850308       7.58344115       2.81300000       0.19273106      -0.01350185      -0.22120985
Fe       5.28893500       6.73397237       5.00000000       2.96700000       0.19938908       0.10036178       0.48106405
Fe       8.17640955       5.61066041       7.57174688       2.96900000      -0.39232124       0.32776650      -0.05353246
12
Lattice="14.12467753 0.0 0.0 0.0 14.66311011 0.0 0.0 0.0 14.759125349999994" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-5.3523224079082885 1.3305543656372898 1.2661212271905593 1.3305543656372898 -3.579241730283903 -0.629835533997848 1.2661212271905593 -0.629835533997848 -3.5498210044624217" energy=-78.02664854 stress="0.005612211714530094 -0.0013951612456333754 -0.0013275994683644308 -0.0013951612456333754 0.003753036688924827 0.0006604180564510207 -0.0013275994683644308 0.0006604180564510207 0.0037221873996777276" free_energy=-78.05730331 "energy_our GAP"=-78.04148318530837 "binding_energy_our GAP"=-3.0226856939745526 "energy_GAP Dragoni"=-41510.617904999766 "binding_energy_GAP Dragoni"=1.5685870489446643 "energy_EAM Mendelev"=-34.40480018923523 "binding_energy_EAM Mendelev"=-2.867066682436269 energy_Finnis-Sinclair=-35.16801553679619 binding_energy_Finnis-Sinclair=-2.9306679613996827 pbc="T T T"
Fe       7.25587546       7.69581596       9.75912535       3.00000000       0.25637664      -0.17882509      -0.36976990
Fe       5.79577012       5.68702073       8.73248862       3.01100000       0.40875293       0.04559324      -0.28409161
Fe       8.22594218       5.73597999       8.69734260       2.92100000      -0.42913833       0.23628592       0.12407693
Fe       9.12467753       8.01681514       8.23797233       2.91500000      -0.47231196       0.13970631       0.12138183
Fe       7.36250000       9.66311011       7.93168616       3.00100000       0.24589940      -0.37639334      -0.19559398
Fe       6.75100590       7.43416357       7.47223497       2.46600000       0.59910776      -0.29231946      -0.27730443
Fe       6.93188671       5.00000000       6.69616581       2.91600000      -0.38140202       0.24602784       0.20680064
Fe       8.93463201       6.36829235       6.45219859       2.85100000      -0.30681456       0.16896312       0.16651203
Fe       5.00000000       6.41281115       6.27055277       3.00800000       0.50867753      -0.01760356       0.01010206
Fe       8.38607117       8.69046861       5.95288886       2.92100000      -0.43667854       0.13247267       0.22257963
Fe       5.96829219       8.87016942       5.77562986       3.01200000       0.38887278      -0.31188950       0.04111360
Fe       7.03085196       6.82597442       5.00000000       2.91500000      -0.38134164       0.20798184       0.23419320
13
Lattice="14.20770092 0.0 0.0 0.0 14.08840428 0.0 0.0 0.0 14.565861420000001" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-2.857385193274839 0.00628059001820839 0.007742673626300606 0.00628059001820839 -2.842171206703555 -0.027259296580125488 0.007742673626300606 -0.027259296580125488 -2.9598053665008335" energy=-85.53351097 stress="0.0030127671115246875 -6.622122593888746e-06 -8.16371293289065e-06 -6.622122593888746e-06 0.0029967258026787455 2.8741631479434957e-05 -8.16371293289065e-06 2.8741631479434957e-05 0.003120756797401896" free_energy=-85.59232486 "energy_our GAP"=-85.55366838468964 "binding_energy_our GAP"=-3.1002801760724177 "energy_GAP Dragoni"=-44970.89685985516 "binding_energy_GAP Dragoni"=1.486987348528146 "energy_EAM Mendelev"=-38.61212695192908 "binding_energy_EAM Mendelev"=-2.970163611686852 energy_Finnis-Sinclair=-40.01357007763956 binding_energy_Finnis-Sinclair=-3.0779669290491967 pbc="T T T"
Fe       7.04975398       7.82237827       9.56586142       3.11200000       0.00421339      -0.08835885      -0.18989831
Fe       6.98242689       5.35115633       8.99731366       3.11700000       0.01069602       0.14569911      -0.14355149
Fe       9.09922352       6.68877486       8.59152302       3.11600000      -0.16407008       0.03532065      -0.12205582
Fe       5.00000000       6.83420857       8.44481412       3.11500000       0.17380529       0.02149577      -0.11523274
Fe       8.42504840       8.99852146       7.78823104       3.11600000      -0.12429054      -0.16197451      -0.04709261
Fe       5.89158885       9.08840428       7.69756005       3.11600000       0.11541460      -0.16850624      -0.04017811
Fe       7.10385036       7.04420234       7.28293071       2.65800000       0.00000000      -0.00000000       0.00000000
Fe       8.31611148       5.00000000       6.86830147       3.11600000      -0.11541460       0.16850624       0.04017811
Fe       5.78265213       5.08988322       6.77762999       3.11600000       0.12429054       0.16197451       0.04709261
Fe       9.20770092       7.25419590       6.12104759       3.11500000      -0.17380529      -0.02149577       0.11523274
Fe       5.10847711       7.39962932       5.97433830       3.11600000       0.16407008      -0.03532065       0.12205582
Fe       7.22527344       8.73724834       5.56854776       3.11700000      -0.01069602      -0.14569911       0.14355149
Fe       7.15794724       6.26602650       5.00000000       3.11200000      -0.00421339       0.08835885       0.18989831
14
Lattice="14.949994970000002 0.0 0.0 0.0 14.951709499999998 0.0 0.0 0.0 14.408940130000003" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-0.5463397469653704 0.28725222786301285 0.8944778108641696 0.28725222786301285 -1.0337958139945616 0.41381853690996057 0.8944778108641696 0.41381853690996057 0.12340052583009964" energy=-92.52974479 stress="6.083673843107922e-06 -3.198648596832652e-06 -9.960306368739644e-06 -3.198648596832652e-06 1.151165842801443e-05 -4.608006323493596e-06 -9.960306368739644e-06 -4.608006323493596e-06 -1.3741056831179547e-06" free_energy=-92.53687279 "energy_our GAP"=-92.8790418763484 "binding_energy_our GAP"=-3.15344603874755 "energy_GAP Dragoni"=-48430.18801175855 "binding_energy_GAP Dragoni"=1.4876021018853862 "energy_EAM Mendelev"=-40.57201120565609 "binding_energy_EAM Mendelev"=-2.8980008004040063 energy_Finnis-Sinclair=-40.98012465183352 binding_energy_Finnis-Sinclair=-2.9271517608452515 pbc="T T T"
Fe       6.68717715       6.14890528       9.40894013       3.00000000       0.10776131       0.05559281       0.13470867
Fe       5.98349893       8.43948793       9.16241582       3.00000000       0.11138777       0.03977207       0.13612689
Fe       8.67042539       5.37054375       8.28484584       3.00000000       0.09455147       0.06080410       0.14139905
Fe       7.26306850       9.95170950       7.79179722       3.00000000       0.10457400       0.02971738       0.14501061
Fe       5.00000000       6.72446558       7.80359998       2.99100000      -0.02114711      -0.02242059      -0.15435734
Fe       7.64018694       7.51005548       7.56677598       2.93000000      -0.23272280      -0.10921779      -0.33743644
Fe       6.50980643       5.00000000       7.31048603       2.99100000      -0.06801252       0.02986199      -0.14024701
Fe       9.94999497       6.88276532       6.91422724       3.00000000       0.08630168       0.05118242       0.15071967
Fe       5.32359810       8.86129279       6.89491371       2.99100000      -0.03052647      -0.08744884      -0.12639994
Fe       9.24631630       9.17334797       6.66770293       3.00000000       0.09129673       0.03575532       0.15268661
Fe       8.34321095       5.41236208       5.90868626       2.99100000      -0.12437639       0.01780475      -0.09632593
Fe       6.27230452       6.87725516       5.59158315       3.00900000       0.10249599       0.04774571       0.14750200
Fe       7.15700262       9.27365487       5.49311394       2.99100000      -0.08688569      -0.10218359      -0.08464984
Fe       8.66680905       7.54918929       5.00000000       2.99100000      -0.13469797      -0.04696574      -0.06873699
15
Lattice="14.99988875 0.0 0.0 0.0 14.51403599 0.0 0.0 0.0 14.97685929" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-4.764725680509526 -0.7614670952030266 0.4941334418299895 -0.7614670952030266 -4.083364469367142 -0.4423363152660024 0.4941334418299895 -0.4423363152660024 -4.740367900733415" energy=-100.48918054 stress="0.004679554365395968 0.0007478555762483388 -0.0004853006153664629 0.0007478555762483388 0.004010372749536004 0.00043442938248122514 -0.0004853006153664629 0.00043442938248122514 0.004655631990357901" free_energy=-100.51074939 "energy_our GAP"=-100.25191379132681 "binding_energy_our GAP"=-3.2026896812873096 "energy_GAP Dragoni"=-51889.962832827616 "binding_energy_GAP Dragoni"=1.4558902770841087 "energy_EAM Mendelev"=-44.67968716047198 "binding_energy_EAM Mendelev"=-2.978645810698132 energy_Finnis-Sinclair=-45.76083252817716 binding_energy_Finnis-Sinclair=-3.050722168545144 pbc="T T T"
Fe       7.05520828       7.35908331       9.97685929       2.92700000      -0.00712623      -0.11350017      -0.18792324
Fe       9.20047702       7.83924445       9.24135635       2.93200000      -0.10277605      -0.22050988      -0.10819054
Fe       5.73200850       5.87569540       8.75563850       2.92600000       0.20216708       0.14301532      -0.14314328
Fe       7.39752695       9.51403599       8.70174123       2.95200000      -0.04746486      -0.21348899      -0.31125779
Fe       8.30932577       5.48052613       8.57815642       3.05700000      -0.36872922       0.25066923      -0.12105347
Fe       5.33485081       8.35473738       8.47885618       2.95300000       0.47485000       0.08639881      -0.23095216
Fe       7.41429024       7.32123544       7.40479270       2.79100000       0.17596971       0.14975167      -0.13980438
Fe       9.99988875       6.86286351       7.27164094       2.93200000      -0.12764145       0.02632663       0.00958085
Fe       9.19324255       9.21801877       7.18866154       2.94200000      -0.16400170      -0.04650030      -0.06438721
Fe       6.46942169       5.00000000       6.72289237       2.93000000       0.06293735       0.14724998       0.17184912
Fe       5.00000000       7.00622416       6.61880433       2.95100000       0.48342409       0.16249586      -0.12409007
Fe       6.93534046       9.23709290       6.10204269       3.09600000      -0.47605592      -0.70243063       0.60117792
Fe       8.61496688       5.48127431       5.98892493       2.93400000      -0.03886120       0.03808924       0.25809033
Fe       8.85139672       7.84133528       5.28975317       2.94100000      -0.13445467       0.07229181       0.09757317
Fe       6.73113096       6.83032214       5.00000000       2.94900000       0.06776305       0.22014142       0.29253076
16
Lattice="15.002747540000001 0.0 0.0 0.0 15.01044702 0.0 0.0 0.0 15.066985639999999" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-1.3713670581399973 1.7568611362968678 1.9061826938063042 1.7568611362968678 -1.6187513151313306 -2.0433942530408573 1.9061826938063042 -2.0433942530408573 -1.9671615322228133" energy=-107.88066602 stress="0.0013115123093924504 -0.0016801810955497875 -0.0018229853575953516 -0.0016801810955497875 0.0015480992218957238 0.001954208174899365 -0.0018229853575953516 0.001954208174899365 0.0018813027108677681" free_energy=-107.90541116 "energy_our GAP"=-107.68921617037816 "binding_energy_our GAP"=-3.249804772514157 "energy_GAP Dragoni"=-55350.06022450454 "binding_energy_GAP Dragoni"=1.4079817673914476 "energy_EAM Mendelev"=-47.92589204567621 "binding_energy_EAM Mendelev"=-2.995368252854763 energy_Finnis-Sinclair=-48.96590710039191 binding_energy_Finnis-Sinclair=-3.0603691937744943 pbc="T T T"
Fe       7.81845680       6.85637850      10.06698564       2.91900000       0.25957545      -0.32059940       0.03154455
Fe       7.58966667       9.14487175       9.57188670       2.92000000       0.09917754      -0.10619664      -0.10871395
Fe       5.69364998       7.59301643       9.37616748       2.92000000       0.09739178      -0.10597994      -0.11090542
Fe       9.03164621       5.55272544       8.65094409       2.92200000      -0.07596401       0.03993743       0.40312718
Fe       9.61160456       8.12494134       8.60756903       2.96300000      -0.17720031      -0.06556442      -0.10428835
Fe       6.42126346       5.51370518       8.27824110       2.96300000       0.11006193       0.17070555      -0.07212368
Fe       5.90232957       9.48127557       7.81656161       2.92000000       0.09700680      -0.10068267      -0.11562018
Fe       7.60175577       7.44321309       7.51325774       2.86300000       0.00020182       0.00071964       0.00068597
Fe       8.16702645      10.01044702       7.46188559       2.92000000       0.30054203       0.05645277      -0.28215949
Fe       5.00000000       7.41829333       7.13496440       2.92000000      -0.07984239      -0.25555629      -0.32038270
Fe      10.00274754       6.55185543       6.75532518       2.91700000      -0.08280091       0.10590879       0.11643089
Fe       8.10673075       5.00000000       6.55960596       2.91700000      -0.10082189       0.08938715       0.11422357
Fe       9.38021586       8.70679406       6.04584404       2.92200000      -0.03379659       0.39548579       0.11287650
Fe       6.21318941       6.11464027       5.71892285       2.92200000      -0.39253563       0.10448564       0.07315661
Fe       6.77239930       8.69099274       5.65396338       2.96400000       0.07780749      -0.11481450       0.16597095
Fe       8.31541044       6.88825914       5.00000000       2.91700000      -0.09880312       0.10631110       0.09617754
17
Lattice="15.04263443 0.0 0.0 0.0 15.12836649 0.0 0.0 0.0 15.18417347" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="0.22287188150651485 -0.004245407899839314 0.011366752317193952 -0.004245407899839314 0.25728975726213915 -0.006774032090852778 0.011366752317193952 -0.006774032090852778 0.2135203198133586" energy=-114.97782563 stress="-0.00020889143909295525 3.979099380951346e-06 -1.0653731791116148e-05 3.979099380951346e-06 -0.0002411503294855718 6.34910650170436e-06 -1.0653731791116148e-05 6.34910650170436e-06 -0.00020012648782747735" free_energy=-115.02767532 "energy_our GAP"=-114.97743973601114 "binding_energy_our GAP"=-3.282607569866177 "energy_GAP Dragoni"=-58810.17563946727 "binding_energy_GAP Dragoni"=1.3646493596738765 "energy_EAM Mendelev"=-51.03277397558376 "binding_energy_EAM Mendelev"=-3.001927880916692 energy_Finnis-Sinclair=-51.87325975932936 binding_energy_Finnis-Sinclair=-3.051368221137021 pbc="T T T"
Fe       7.90139304       7.43016516      10.18417347       2.86100000      -0.24106730       0.05570412       0.20328739
Fe       6.57815977       9.14824367       9.49175917       2.86400000       0.19993041       0.07286358       0.21291479
Fe       5.81856737       6.68747831       9.12328274       2.92900000       0.07017614       0.03166467      -0.06835803
Fe       8.06440041       5.37624284       9.05244495       2.86400000       0.02367235      -0.27410562      -0.14001136
Fe       9.76867002       6.97983952       8.82901265       2.86400000       0.23402144       0.20171379      -0.02796018
Fe       8.85090728       9.23996079       8.57445758       2.92900000      -0.05716059      -0.06574413      -0.04577553
Fe       5.00000000       8.60760203       7.83552962       2.86300000      -0.24469861      -0.18358391       0.06267953
Fe       7.46322225       7.52332899       7.51059506       2.90700000       0.00080676       0.00088935      -0.00025146
Fe       6.47341393       5.00000000       7.46834233       2.86100000      -0.05714769      -0.14331374       0.26733761
Fe       6.72843597      10.12836649       7.36038518       2.86100000       0.01917182       0.15264078      -0.27169425
Fe       8.88440866       5.67361725       6.76019952       2.92900000      -0.06205852       0.07439313       0.03181493
Fe      10.04263443       7.83538166       6.73732230       2.86200000       0.21320646      -0.22268810       0.07774116
Fe       5.04158476       6.67049316       6.64051617       2.86300000      -0.20285772       0.20292336      -0.10626372
Fe       8.58663881       9.58870622       6.16120777       2.86400000       0.01448176       0.26637622       0.14506384
Fe       6.29900581       8.49225941       5.58444060       2.92900000       0.05346255      -0.04194381       0.07790545
Fe       6.88784599       5.96760736       5.36644800       2.86300000       0.23537090      -0.09147133      -0.17075232
Fe       8.48549041       7.54729895       5.00000000       2.86100000      -0.19931016      -0.03631837      -0.24767785
18
Lattice="15.25690028 0.0 0.0 0.0 15.325921040000003 0.0 0.0 0.0 15.222262620000002" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="0.6391178943830512 -0.5186256422348462 -1.394448960297783 -0.5186256422348462 3.8604876837738704 -0.8454999064173956 -1.394448960297783 -0.8454999064173956 -0.4876156431136361" energy=-121.92807197 stress="-0.0005450226951657688 0.0004422701160413787 0.0011891488836284984 0.0004422701160413787 -0.0032921209381811495 0.0007210197708559648 0.0011891488836284984 0.0007210197708559648 0.000415825615822143" free_energy=-121.96610987 "energy_our GAP"=-121.68479852710394 "binding_energy_our GAP"=-3.2794953467046293 "energy_GAP Dragoni"=-62268.861745611415 "binding_energy_GAP Dragoni"=1.4055377094018695 "energy_EAM Mendelev"=-53.76573459024988 "binding_energy_EAM Mendelev"=-2.9869852550138822 energy_Finnis-Sinclair=-54.28775130776048 binding_energy_Finnis-Sinclair=-3.015986183764471 pbc="T T T"
Fe       8.65830728       8.16465432      10.22226262       2.80700000      -0.12897849      -0.03535640      -0.13381418
Fe       6.89502133       6.61481460       9.94218338       2.88000000       0.38626329      -0.43824412       0.13228776
Fe       6.66130877       9.22102308       9.52533575       2.88100000       0.29637136       0.52071431      -0.02273930
Fe       5.00000000       7.70047038       9.37118980       2.73000000      -0.98841271       0.01774046       0.63914992
Fe       9.29996509       6.15171186       9.24701208       2.83100000       0.14302710      -0.20419301      -0.23096459
Fe       8.96776834       9.85615035       8.65450911       2.83100000       0.11199443       0.14743845      -0.28816989
Fe       7.57463453       5.00000000       8.25297197       2.84500000      -0.30858916       0.02645088       0.19747618
Fe      10.25690028       7.98397207       8.19632508       2.83500000       0.18241900       0.01064884      -0.01713063
Fe       5.47467464       6.14561704       7.80501501       2.88000000       0.12935330      -0.51678441      -0.25132499
Fe       7.56068363       7.65934973       7.67840557       3.00600000      -0.03918744      -0.00172778       0.01042408
Fe       7.09703075      10.32592104       7.40112239       2.84500000      -0.30223537      -0.01725940       0.20716074
Fe       5.24096197       8.75182553       7.38816738       2.87900000       0.04635831       0.42493754      -0.39770151
Fe       9.37493272       6.28798810       6.77373975       2.89100000      -0.09465079      -0.42760816       0.16206450
Fe       9.13385601       8.97631482       6.34375784       2.89000000      -0.17375973       0.43322337       0.02038347
Fe       7.16459679       5.44631402       6.03396440       2.83000000       0.30366112      -0.15392886       0.00906912
Fe       5.63906400       7.16727718       5.67926532       2.80800000       0.08309421       0.03334380       0.16368669
Fe       6.83240004       9.15075262       5.44146143       2.83000000       0.27693674       0.19476376      -0.05413494
Fe       8.13264558       7.28224555       5.00000000       2.83400000       0.07633482      -0.01415929      -0.14572242
19
Lattice="15.297731410000003 0.0 0.0 0.0 16.12271313 0.0 0.0 0.0 15.43310421" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="1.8127715232861037 0.511454985937354 -0.014201400626336503 0.511454985937354 3.8077311021636504 -0.04744103572205012 -0.014201400626336503 -0.04744103572205012 1.7099099041690682" energy=-129.08333067 stress="-0.0012639473536874121 -0.00035660984724312866 9.901867118793998e-06 -0.00035660984724312866 -0.0026549245662291967 3.3078063499352245e-05 9.901867118793998e-06 3.3078063499352245e-05 -0.0011922275204878587" free_energy=-129.08369954 "energy_our GAP"=-128.6697295249641 "binding_energy_our GAP"=-3.291319789495212 "energy_GAP Dragoni"=-65728.26008887254 "binding_energy_GAP Dragoni"=1.40463585826501 "energy_EAM Mendelev"=-56.57267242809431 "binding_energy_EAM Mendelev"=-2.977509075162858 energy_Finnis-Sinclair=-56.93451082968547 binding_energy_Finnis-Sinclair=-2.9965532015623935 pbc="T T T"
Fe       8.07256697       7.50860320      10.43310421       2.80500000      -0.02375596      -0.07937797      -0.02179025
Fe       6.30661552       8.97471319       9.91463696       2.80500000       0.03597035       0.07563749      -0.02480538
Fe       8.45707413       9.84386115       9.49763497       2.81200000       0.00415128      -0.24392816       0.38255679
Fe      10.05267740       8.11888562       9.31794073       2.80500000      -0.00410372       0.08597975      -0.02012278
Fe       6.29777345       6.52163068       9.23737296       2.81200000      -0.16391438       0.29463688       0.30476909
Fe       8.81983755       5.94543849       8.83564268       2.81200000       0.35471656       0.17416717       0.21989426
Fe       5.00000000       8.15319407       8.13848013       2.80500000       0.00333303      -0.08893109      -0.00307435
Fe       6.38844545      10.27783693       7.95276213       2.81100000      -0.41838441      -0.15310450       0.06230161
Fe       7.07510410       5.00000000       7.76905837       2.70600000      -0.28284043      -1.28286291       0.02682472
Fe       7.76445498       8.06135656       7.70597435       3.04600000       0.00093793       0.00022150       0.00047714
Fe       8.45380597      11.12271313       7.64289032       2.70700000       0.28140841       1.28382739      -0.02560414
Fe       9.95518242       9.46297806       7.38462992       2.81200000       0.31539459      -0.32504051      -0.05400163
Fe      10.29773141       6.94287136       7.29462419       2.80500000      -0.04046167      -0.07511063       0.00607059
Fe       5.89435484       6.55917278       6.65086254       2.81200000      -0.24769017       0.30504566      -0.22957544
Fe       8.41641872       5.98298058       6.24913237       2.81200000       0.27206873       0.18243380      -0.31230149
Fe       5.70741134       9.03047499       6.07285210       2.80500000       0.04069752       0.07536747       0.01553067
Fe       7.88655385       9.89695373       5.83975698       2.81200000      -0.11487146      -0.23275453      -0.37407459
Fe       9.45347333       8.17464742       5.47615599       2.80500000       0.00290273       0.08421893       0.02152423
Fe       7.22516444       7.58746246       5.00000000       2.80500000      -0.01555891      -0.08042572       0.02540096
20
Lattice="15.777670870000001 0.0 0.0 0.0 16.235719210000003 0.0 0.0 0.0 15.009654280000001" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-7.756153657067995 -0.4096008091336974 -0.40725266506117375 -0.4096008091336974 -1.8247257249963715 0.13371445831095172 -0.40725266506117375 0.13371445831095172 -6.797696463488908" energy=-135.84709997 stress="8.469186744982367e-05 4.472559333952803e-06 4.4469192144636745e-06 4.472559333952803e-06 1.9924750858029748e-05 -1.4600699883087448e-06 4.4469192144636745e-06 -1.4600699883087448e-06 7.422617360414301e-05" free_energy=-135.88464883 "energy_our GAP"=-135.97860168142432 "binding_energy_our GAP"=-3.318158845936738 "energy_GAP Dragoni"=-69187.90391895866 "binding_energy_GAP Dragoni"=1.3915498509918507 "energy_EAM Mendelev"=-60.94853612714177 "binding_energy_EAM Mendelev"=-3.0474268063570884 energy_Finnis-Sinclair=-62.55922874544645 binding_energy_Finnis-Sinclair=-3.1279614372723223 pbc="T T T"
Fe       8.36036870       7.53057650       9.73700062       2.80400000      -0.01835755      -0.03923085      -0.32573575
Fe       7.82313944       9.93683569      10.00965428       2.86300000       0.09370156       0.13274813      -0.49245196
Fe       6.20318761       8.26203581       9.09171123       2.76600000       0.29793200      -0.03983461      -0.16771742
Fe      10.04359282       9.35081348       9.44737757       2.86100000      -0.41149620      -0.01113694      -0.39560376
Fe       6.62204712       5.85635663       9.13293759       2.85600000      -0.04528998       0.00699796      -0.08919150
Fe      10.04694997       7.27730224       8.07111409       2.91900000      -0.24850022       0.13735586      -0.06070473
Fe       7.66705490       6.85929109       7.25216189       2.35400000      -0.38026183      -0.59547999      -0.16604561
Fe       5.00000000       6.64425609       7.63297602       2.80900000       0.19978912       0.02777700       0.11911471
Fe       8.19236160       9.01212665       7.57916891       2.60100000       0.65911071       1.53246741       0.32319592
Fe       5.79593125       8.81770358       6.77557077       2.76100000       0.20345959      -0.11926571       0.05880140
Fe       8.92316628      11.23571921       7.96958436       2.96900000      -0.46069946      -1.08764504      -0.21872152
Fe       6.32595742      10.66764558       8.32873967       2.88900000       0.40902937       0.06872790      -0.11135231
Fe      10.77767087       9.50111403       7.23221484       2.86300000      -0.55995297      -0.04583165       0.06962992
Fe       6.40122256       5.00000000       6.68021929       2.83400000       0.12933133       0.00898449       0.09471870
Fe       7.97985017       6.14817164       5.00000000       2.85700000      -0.06937180       0.02429580       0.02651874
Fe       5.75595899       6.82013771       5.32951892       2.81000000       0.21482519       0.02176971       0.01509944
Fe       9.66696349       7.80448383       5.77844770       2.80400000      -0.20997250      -0.06557865       0.22297609
Fe       9.30277300      10.25019376       5.54276489       2.86300000      -0.22784548       0.06409013       0.46246326
Fe       7.52196220       8.54625002       5.10362099       2.76200000       0.15865459      -0.06867892       0.28889095
Fe       7.06806298      10.82346173       6.07652116       2.88900000       0.26591454       0.04746798       0.34611543
21
Lattice="15.772441540000003 0.0 0.0 0.0 16.67836586 0.0 0.0 0.0 14.841536579999996" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-7.288673476709762 -1.5709402959540926 0.6985418371550844 -1.5709402959540926 -9.459900448240813 1.6246183524286708 0.6985418371550844 1.6246183524286708 -6.741397859346584" energy=-143.03489075 stress="0.004100799090876362 0.0008838522617393569 -0.00039301798055546816 0.0008838522617393569 0.005322388399190402 -0.0009140529458411132 -0.00039301798055546816 -0.0009140529458411132 0.003792887457667239" free_energy=-143.08709456 "energy_our GAP"=-143.04411571233112 "binding_energy_our GAP"=-3.330853319595575 "energy_GAP Dragoni"=-72648.1224126797 "binding_energy_GAP Dragoni"=1.352345195129601 "energy_EAM Mendelev"=-64.52195220755956 "binding_energy_EAM Mendelev"=-3.0724739146456934 energy_Finnis-Sinclair=-66.32477842948073 binding_energy_Finnis-Sinclair=-3.158322782356225 pbc="T T T"
Fe       7.52788644      10.22517678       9.84153658       2.86700000      -0.01180836       0.16187950      -0.31997147
Fe       7.98459511       7.75465352       9.62836092       2.80100000       0.09983704       0.18178030      -0.55587977
Fe       9.72907735       9.53614762       9.62336978       2.82800000      -0.07585774       0.08737672      -0.25741902
Fe       6.16107730       6.22062267       8.99674931       2.79500000       0.01806133       0.04662873      -0.09916552
Fe       8.40698044       5.46832513       8.66281963       2.78500000       0.21368036       0.20365535      -0.20805311
Fe       5.94063951       8.68503615       8.65009493       2.81400000       0.38282455      -0.12420223      -0.41215927
Fe       9.92008520       7.41344306       8.20619225       2.77700000      -0.41447324       0.20112848      -0.07027557
Fe       6.38695441      11.07072222       7.94261052       2.82700000       0.26209212      -0.16909969       0.08854960
Fe       8.95044504      11.67836586       7.70411360       2.95700000      -0.25167563      -1.11519595       0.34401603
Fe       8.25168325       9.41395419       7.56260357       2.56100000       0.16859566       0.49908536      -0.09569539
Fe      10.77244154       9.75313265       7.54416905       2.81400000      -0.37678485      -0.05782988       0.11595513
Fe       5.00000000       6.93823810       7.06276308       2.79100000       0.15715341       0.27775402      -0.10314978
Fe       7.55981862       7.25743118       7.01485416       2.31100000      -0.30131938      -0.54846824       0.25324062
Fe       6.62151805       5.00000000       6.94675939       2.86900000       0.44535579       0.84774956      -0.10436270
Fe       9.12424131       5.64082820       6.44844953       2.85700000      -0.38604304       0.20572565       0.18731365
Fe       5.87832360       9.16444912       6.30085211       2.78100000       0.33226563      -0.20943593       0.28518509
Fe       9.84181798       8.03886868       5.96041920       2.78700000      -0.18241209      -0.13916370       0.16920105
Fe       7.37762496      11.15130670       5.82474484       2.80500000      -0.03904622      -0.06262492       0.11373518
Fe       9.62714427      10.49250223       5.62934897       2.82600000      -0.20237306      -0.16331976       0.06524186
Fe       6.27726269       6.85842402       5.12107780       2.85000000       0.19403717      -0.04922830       0.31989118
Fe       7.82411006       8.85931805       5.00000000       2.79600000      -0.03210942      -0.07419509       0.28380220
22
Lattice="15.839720829999997 0.0 0.0 0.0 16.18950497 0.0 0.0 0.0 16.33264257" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-7.8772838127884715 0.15827997684039266 -0.11670300575904896 0.15827997684039266 -7.806559453086792 -0.22679554532308896 -0.11670300575904896 -0.22679554532308896 -7.87367084335742" energy=-150.81777504 stress="0.004778314157509894 -9.601170557787235e-05 7.079135878500518e-05 -9.601170557787235e-05 0.004735413175740681 0.00013757284754906842 7.079135878500518e-05 0.00013757284754906842 0.004776122551444486" free_energy=-150.87007756 "energy_our GAP"=-150.7605911102663 "binding_energy_our GAP"=-3.3719829032412623 "energy_GAP Dragoni"=-76107.70941927546 "binding_energy_GAP Dragoni"=1.345408559131556 "energy_EAM Mendelev"=-68.42593910043465 "binding_energy_EAM Mendelev"=-3.1102699591106657 energy_Finnis-Sinclair=-70.74703596498573 binding_energy_Finnis-Sinclair=-3.215774362044806 pbc="T T T"
Fe       7.46822980       7.81499353      11.33264257       2.77800000       0.03179489       0.02514966      -0.16214995
Fe       9.04461073       6.28678290      10.56923795       2.77900000      -0.04424482       0.10249405      -0.12449000
Fe       5.44592437       8.05642151      10.21229220       2.77900000       0.12255308       0.01702832      -0.11611823
Fe       6.53922679       5.68507312      10.13918531       2.83000000       0.23554528       0.40306182      -0.33617369
Fe       9.40465627       8.72359941       9.97348001       2.76800000      -0.45425109      -0.19367787      -0.55290642
Fe       7.23981960       9.78814864       9.75875469       2.76800000       0.21177178      -0.51785882      -0.48651406
Fe       7.45817051       7.28894500       8.82605569       2.42200000      -0.14919020      -0.25324555       0.21163375
Fe       9.26334002      10.94807711       8.76750987       2.77900000      -0.07982049      -0.14707212      -0.01916594
Fe       8.59868612       5.00000000       8.68548308       2.77800000      -0.02851154       0.15389520      -0.04122559
Fe      10.08469708       7.03020338       8.38104661       2.76800000      -0.66613397       0.33098223      -0.06384654
Fe       5.00000000       6.76963874       8.32853732       2.78000000       0.14313146       0.08258091      -0.01528981
Fe      10.83972083       9.41986635       8.00410525       2.78000000      -0.14313146      -0.08258091       0.01528981
Fe       5.75502375       9.15930171       7.95159596       2.76800000       0.66613397      -0.33098223       0.06384654
Fe       7.24103471      11.18950497       7.64715949       2.77800000       0.02851154      -0.15389520       0.04122559
Fe       6.57638081       5.24142798       7.56513270       2.77900000       0.07982049       0.14707212       0.01916594
Fe       8.38155044       8.90055997       7.50658688       2.42200000       0.14919020       0.25324555      -0.21163375
Fe       8.59990123       6.40135645       6.57388799       2.76800000      -0.21177178       0.51785882       0.48651406
Fe       6.43506456       7.46590568       6.35916256       2.76800000       0.45425109       0.19367787       0.55290642
Fe       9.30049392      10.50443197       6.19345726       2.83000000      -0.23554528      -0.40306182       0.33617369
Fe      10.39379634       8.13308358       6.12035025       2.77900000      -0.12255308      -0.01702832       0.11611823
Fe       6.79511022       9.90272207       5.76340462       2.77900000       0.04424482      -0.10249405       0.12449000
Fe       8.37149103       8.37451144       5.00000000       2.77800000      -0.03179489      -0.02514966       0.16214995
23
Lattice="16.258162589999998 0.0 0.0 0.0 15.19172553 0.0 0.0 0.0 16.27413583" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-7.824038840619932 0.10373073578125602 0.5778560444799692 0.10373073578125602 -8.58406833545859 -0.09748790917600927 0.5778560444799692 -0.09748790917600927 -7.786158682133918" energy=-157.6214216 stress="0.004780926004384747 -6.338529016188725e-05 -0.00035310241246531114 -6.338529016188725e-05 0.0052453465996799556 5.9570573406784295e-05 -0.00035310241246531114 5.9570573406784295e-05 0.004757779105648026" free_energy=-157.6836543 "energy_our GAP"=-157.6443523658449 "binding_energy_our GAP"=-3.3733310386413864 "energy_GAP Dragoni"=-79567.36207261201 "binding_energy_GAP Dragoni"=1.3362209027504832 "energy_EAM Mendelev"=-71.44153923203972 "binding_energy_EAM Mendelev"=-3.1061538796539008 energy_Finnis-Sinclair=-73.73429128744785 binding_energy_Finnis-Sinclair=-3.2058387516281672 pbc="T T T"
Fe       8.19577210       6.91816033      11.27413583       2.79100000       0.00292296       0.02554418      -0.07298683
Fe       6.94836320       8.83708440      10.85595477       2.76300000       0.25568580      -0.00388815      -0.20549919
Fe       5.77553639       6.56470858      10.35577502       2.81300000       0.20510528       0.14733358      -0.43671228
Fe       7.83003526       5.00000000      10.00919661       2.76500000       0.20645651       0.18562857      -0.17414592
Fe       9.32450004       8.73850451       9.89796667       2.77800000      -0.46353645      -0.13217114      -0.53518471
Fe       9.84905564       6.45561007       9.39418325       2.77800000      -0.51894694       0.13004454      -0.48079867
Fe       5.33063062       8.83062598       9.16864622       2.76900000       0.16868805      -0.26909148       0.03464461
Fe       7.34315617       7.24839629       8.88990030       2.39000000      -0.24204819      -0.05874260      -0.00299915
Fe       7.64423406       9.93864089       8.71288057       2.75000000       0.28771954      -0.48082979       0.07715150
Fe       6.20934387       5.00641919       8.32472975       2.77100000       0.05267956       0.26360858       0.15839973
Fe      11.25816259       8.27645378       8.30769037       2.79000000      -0.07348497      -0.02506407       0.00119361
Fe      10.00251900      10.19172553       7.89748569       2.76500000      -0.18007766      -0.18560526       0.20047864
Fe       5.00000000       6.95321753       7.78773232       2.75900000       0.09727093       0.09395182      -0.26328737
Fe       8.72146572       5.25047111       7.67830703       2.75000000       0.06770653       0.48153301       0.28865362
Fe       8.90357287       7.94050394       7.37837152       2.39000000       0.00255852       0.05778337      -0.24490705
Fe      10.88419142       6.35464089       7.05072753       2.76300000      -0.21330029       0.00412187       0.25012743
Fe       6.43052398       8.87820278       6.97435551       2.55500000       0.50995198      -0.62234471       0.24738062
Fe       7.02162073       6.30571832       6.40666605       2.55500000       0.22715247       0.62355780       0.51654887
Fe       8.37181466      10.17951338       6.22274269       2.77100000       0.15764541      -0.26373319       0.05878729
Fe      10.41860974       8.62409796       5.85817062       2.81300000      -0.44096596      -0.14739684       0.19246243
Fe       9.25052791       6.35530682       5.37882633       2.76900000       0.02976659       0.26936835       0.16955817
Fe       5.42658791       7.58964545       5.34793667       2.84900000       0.13022810      -0.00004456       0.13242109
Fe       7.87789689       8.22968056       5.00000000       2.75900000      -0.26917779      -0.09356390       0.08871354
24
Lattice="16.70251286 0.0 0.0 0.0 16.33395312 0.0 0.0 0.0 16.280442620000002" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-1.1760793231523785 -0.5447822309533932 0.4209593222392168 -0.5447822309533932 -3.14908365375346 -1.8692650199979506 0.4209593222392168 -1.8692650199979506 -2.9676804192977957" energy=-164.75000181 stress="0.0005827507016884315 0.00026994116902295524 -0.0002085865600966832 0.00026994116902295524 0.0015603800464593575 0.0009262262167194895 -0.0002085865600966832 0.0009262262167194895 0.001470494219809302" free_energy=-164.79772672 "energy_our GAP"=-165.22780235229044 "binding_energy_our GAP"=-3.40372052654429 "energy_GAP Dragoni"=-83028.80966669822 "binding_energy_GAP Dragoni"=1.2530096864993538 "energy_EAM Mendelev"=-74.3463434842837 "binding_energy_EAM Mendelev"=-3.097764311845154 energy_Finnis-Sinclair=-75.92879860901476 binding_energy_Finnis-Sinclair=-3.1636999420422818 pbc="T T T"
Fe       9.09579079       8.23852226      11.28044262       2.77500000       0.05091455      -0.17638817       0.09709572
Fe      11.13924540       7.30930819      10.60462259       2.86000000       0.13565908      -0.10864227       0.03810601
Fe       8.93316023       6.00722636      10.40549109       2.88300000      -0.07274504       0.12208930      -0.12759527
Fe       7.04473110       7.86901347      10.13224146       2.74900000      -0.14363787       0.32816802      -0.03417480
Fe      10.71816541       9.52215591       9.86016684       2.82300000       0.27513163      -0.28182540      -0.39307771
Fe       8.41721889       9.87261550       9.74946461       2.58400000       0.00131107       0.00898312       0.00733567
Fe       6.10985152      10.05705245       9.48212287       2.82300000      -0.30169219      -0.39731986      -0.24653083
Fe      11.07483543       5.64381098       9.03325226       2.86000000       0.13815548      -0.03761318       0.10649580
Fe       9.31570949       7.63954205       8.65971700       2.72500000       0.21627853      -0.04756323       0.04185381
Fe       6.98213356       6.25038161       8.60508785       2.74900000      -0.15536294       0.02099186      -0.32467376
Fe      11.70251286       7.95585513       8.22662231       2.93900000      -0.82088933       0.16207019      -0.13834658
Fe       8.97054692       5.00000000       8.22494813       2.77500000       0.05353373      -0.08692912       0.17960701
Fe       7.73196581      11.33395312       8.05549449       2.77500000      -0.05353373       0.08692912      -0.17960701
Fe       5.00000000       8.37809812       8.05382031       2.93900000       0.82088933      -0.16207019       0.13834658
Fe       9.72037918      10.08357151       7.67535477       2.74900000       0.15536294      -0.02099186       0.32467376
Fe       7.38680337       8.69441095       7.62072549       2.72500000      -0.21627853       0.04756323      -0.04185381
Fe       5.62767743      10.69014214       7.24719036       2.86000000      -0.13815548       0.03761318      -0.10649580
Fe      10.59266122       6.27690080       6.79831988       2.82300000       0.30169219       0.39731986       0.24653083
Fe       8.28529397       6.46133775       6.53097801       2.58400000      -0.00131107      -0.00898312      -0.00733567
Fe       5.98434745       6.81179721       6.42027591       2.82300000      -0.27513163       0.28182540       0.39307771
Fe       9.65778163       8.46493965       6.14820116       2.74900000       0.14363787      -0.32816802       0.03417480
Fe       7.76935250      10.32672676       5.87495153       2.88300000       0.07274504      -0.12208930       0.12759527
Fe       5.56326733       9.02464493       5.67582003       2.86000000      -0.13565908       0.10864227      -0.03810601
Fe       7.60672207       8.09543098       5.00000000       2.77500000      -0.05091455       0.17638817      -0.09709572
25
Lattice="14.859488830000002 0.0 0.0 0.0 16.102990440000003 0.0 0.0 0.0 17.719295340000006" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-4.695074545336816 -1.1609100936621997 -0.07262149994975445 -1.1609100936621997 -6.355955615819515 0.26279205737498584 -0.07262149994975445 0.26279205737498584 -4.994052677662696" energy=-171.90232989 stress="4.736174465091783e-05 1.1710725120075351e-05 7.325721676140439e-07 1.1710725120075351e-05 6.411594618619965e-05 -2.650924963490767e-06 7.325721676140439e-07 -2.650924963490767e-06 5.037769803412675e-05" free_energy=-171.94382943 "energy_our GAP"=-172.60312148923254 "binding_energy_our GAP"=-3.4233536214348232 "energy_GAP Dragoni"=-86488.30960072446 "binding_energy_GAP Dragoni"=1.2543617699466267 "energy_EAM Mendelev"=-77.9702981368596 "binding_energy_EAM Mendelev"=-3.118811925474384 energy_Finnis-Sinclair=-79.79688850327568 binding_energy_Finnis-Sinclair=-3.1918755401310275 pbc="T T T"
Fe       8.32763255       8.53762793      12.71929534       2.92200000      -0.00859823      -0.00908102      -0.18318485
Fe       5.99663819       8.13005381      12.56372363       2.87100000       0.14139016      -0.03358388      -0.12179882
Fe       6.89486669      10.30640647      12.05762045       2.87600000       0.04695733      -0.17682730      -0.07902275
Fe       7.52758216       6.43467756      11.62884553       2.90800000      -0.15626001       0.27096000      -0.14886825
Fe       9.68099581       7.57588812      11.11947701       2.86500000       0.05879887      -0.08630487      -0.19979938
Fe       9.01248114       9.97239611      10.81570610       2.91200000      -0.36579280      -0.15132719      -0.06601745
Fe       5.00000000       6.91712009      10.85879969       2.85000000       0.14978494       0.20730042      -0.10052950
Fe       5.07732377       9.39939980      10.59988320       2.94600000       0.15450927      -0.06898168      -0.04525673
Fe       7.27325663       8.35735580      10.10795145       2.81700000       0.11745118       0.02822385       0.19736539
Fe       6.75373605      11.10299044       9.88345448       2.84600000      -0.03849656      -0.18443874       0.04444021
Fe       9.85948883       8.31701854       8.80046151       2.79100000      -0.30755227       0.05276831       0.17207678
Fe       6.57024452       5.91085440       9.42130863       2.67600000      -0.04052914       0.01282018      -0.15719272
Fe       8.90701808       6.26537727       9.23429309       2.75100000      -0.10119353       0.03989015       0.36107093
Fe       5.06490100       7.71749430       8.62848065       2.71500000      -0.05307327      -0.10777467       0.21775372
Fe       8.28929045      10.05075160       8.46177942       2.62300000       0.05445837       0.16097805      -0.29645761
Fe       5.84694754       9.77626013       8.15780413       2.73500000       0.11118326       0.02961656       0.19800881
Fe       7.48297643       7.71826578       7.69352395       2.75300000       0.00620163      -0.18928822      -0.50464025
Fe       7.81638613       5.00000000       7.48301689       2.84100000       0.26087915       0.38534103      -0.02261987
Fe       5.55606066       5.88176086       7.18646127       2.86200000       0.23146620       0.31463357      -0.11360012
Fe       9.53502000       9.10634821       6.55066426       2.82200000      -0.02103779      -0.34083413       0.18970455
Fe       9.42155236       6.67281153       6.64508961       2.90400000      -0.36906188       0.17082074       0.09724140
Fe       7.26088723       9.98984939       6.24987618       2.84800000      -0.05984516      -0.34356376       0.02225070
Fe       5.76536524       8.04281229       5.98412124       2.94000000       0.13699983       0.07105370       0.42520745
Fe       7.21707531       6.03487528       5.47728867       2.88200000       0.16046034       0.31845184      -0.03347698
Fe       8.07856109       8.12741735       5.00000000       2.88000000      -0.10909991      -0.37085295       0.14734534
26
Lattice="17.086211839999997 0.0 0.0 0.0 16.48474609 0.0 0.0 0.0 15.394458340000012" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-6.338732548608597 -0.464440032457879 -0.3972781803723257 -0.464440032457879 -6.091506409643648 -0.3007729194815406 -0.3972781803723257 -0.3007729194815406 -9.113973720817262" energy=-179.39124717 stress="0.0003187128331363553 2.3352144522816894e-05 1.997523218383989e-05 2.3352144522816894e-05 0.00030628224980275536 1.51229269516501e-05 1.997523218383989e-05 1.51229269516501e-05 0.00045825255497324507" free_energy=-179.47494941 "energy_our GAP"=-180.08007238876698 "binding_energy_our GAP"=-3.445385392202713 "energy_GAP Dragoni"=-89947.11930002116 "binding_energy_GAP Dragoni"=1.282157336572709 "energy_EAM Mendelev"=-82.30144964517602 "binding_energy_EAM Mendelev"=-3.1654403709683083 energy_Finnis-Sinclair=-85.09874094491376 binding_energy_Finnis-Sinclair=-3.2730284978812985 pbc="T T T"
Fe       9.63661071       9.34569278       7.28377891       2.23800000       0.50365710       0.35652688      -0.12919598
Fe       8.41714762      10.65002043       5.60565034       2.77400000      -0.11553340      -0.16571730       0.26710509
Fe       6.56447351       9.24786616       5.00000000       2.78300000       0.06712315       0.02312257       0.40110751
Fe      10.61456946      11.48474609       6.52338239       2.89100000      -0.02862020      -0.04479551       0.02571995
Fe      10.77549706      10.84502988       8.86470979       2.87500000      -0.13535165      -0.19078115      -0.21537574
Fe      10.11223903       5.59765529       8.51405301       2.91500000      -0.40408551       0.60862303      -0.29766415
Fe       5.10132104       9.05425943       8.76445140       2.81300000       0.02385273       0.06977911      -0.35795967
Fe       8.62464672       7.23893212       7.95944573       2.42500000       0.42519690      -0.40933327       0.10857979
Fe      10.98726956       7.39633370       6.64389052       2.78900000      -0.30386176       0.05070323       0.15297683
Fe       8.78231542       8.17836585       5.41166603       2.52400000      -0.11540628      -0.24716596       0.16618911
Fe       5.98300318       6.74728006       8.20573257       2.82100000       0.25597197       0.18465018      -0.06094196
Fe       7.65004964       5.00000000       7.45400583       2.81200000       0.18561558       0.07937929       0.30870535
Fe       7.04321978       8.04497545       9.91380821       2.75700000       0.30268495       0.09934196      -0.26606299
Fe      10.79672443       9.48447786       5.11958716       2.87600000      -0.14569137      -0.01580894       0.29286347
Fe       7.23314445       9.02350005       7.47047476       2.42500000      -0.27296511       0.50470423      -0.14180971
Fe       9.29862340       5.85485352       5.95029232       2.81100000      -0.14014869       0.03566038       0.37767435
Fe      12.08621184       9.64547652       7.17460410       2.89100000      -0.06250925      -0.01384212       0.00172156
Fe       7.67890190       5.68006492       9.71338356       2.80300000       0.09785881      -0.14249052      -0.21984223
Fe       8.94833196       9.41578736       9.54609682       2.52300000      -0.31758147      -0.05803697      -0.05848999
Fe       6.89924368       6.85406465       5.99877520       2.75900000       0.25972396       0.30661328       0.12619880
Fe      11.02252641       8.16191155       8.92153975       2.77400000      -0.26133881      -0.11037895      -0.17023052
Fe       5.00000000       8.32303021       6.52286554       2.80200000      -0.04092051       0.19398663       0.19401950
Fe       8.44905407      11.41026955       7.88648827       2.78800000      -0.09556027      -0.32688494      -0.05978253
Fe       6.81168807      10.58753759       9.42065179       2.81200000      -0.12176274      -0.22837742      -0.30698432
Fe       9.43799884       7.11782839      10.39445834       2.78100000      -0.08431255      -0.04089285      -0.38882239
Fe       5.98213679      10.83512217       6.86767007       2.91600000       0.52396442      -0.51858487       0.25030090
27
Lattice="16.981750119999997 0.0 0.0 0.0 16.07076814 0.0 0.0 0.0 17.022181780000004" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-7.384848696383461 -0.681572728277884 -0.9938093957788837 -0.681572728277884 -7.6144776023550245 0.6123195053979232 -0.9938093957788837 0.6123195053979232 -7.398127313472681" energy=-186.5654914 stress="7.224587383019189e-05 6.667816682199337e-06 9.722423731424856e-06 6.667816682199337e-06 7.449233027779805e-05 -5.9903133496029605e-06 9.722423731424856e-06 -5.9903133496029605e-06 7.23757783596289e-05" free_energy=-186.65201143 "energy_our GAP"=-187.4029902971147 "binding_energy_our GAP"=-3.4600802543512517 "energy_GAP Dragoni"=-93407.05417069574 "binding_energy_GAP Dragoni"=1.266220958341819 "energy_EAM Mendelev"=-85.63272555883816 "binding_energy_EAM Mendelev"=-3.171582428105117 energy_Finnis-Sinclair=-88.49331808206774 binding_energy_Finnis-Sinclair=-3.2775302993358424 pbc="T T T"
Fe       8.78318526       8.16607273      12.02218178       2.82600000      -0.25099684      -0.09152689      -0.31481817
Fe       7.20548068       9.89909453      11.69637785       2.82200000      -0.06373223      -0.13957647      -0.34357017
Fe       9.42565535      10.36048928      11.02242092       2.82700000      -0.24250369      -0.05893786      -0.32898051
Fe       6.65468337       7.39662453      11.07024330       2.90600000       0.32239137       0.38391402      -0.22664177
Fe       9.12848879       6.41655511      10.37054834       2.75200000      -0.13205226       0.09512703      -0.04507354
Fe      10.61674002       8.30692219      10.39287524       2.80300000      -0.17105533       0.04829260      -0.00278494
Fe       5.55593664       9.63628784      10.07081369       2.81400000       0.46887181      -0.07122716       0.14461490
Fe       7.98383112       8.67637839       9.51770776       2.59900000       0.03095186       0.19230865       0.43770468
Fe       7.72770150      11.07076814       9.39570635       2.90600000       0.06027227      -0.51672876       0.17833671
Fe      11.37676672       6.23503021       9.27365822       2.83100000      -0.22149731       0.07314669      -0.35363780
Fe       7.40401463       6.03596187       8.81388584       2.61200000       0.44045221       0.15544022       0.08798868
Fe       5.53447616       7.58908432       8.87862468       2.76000000      -0.17554640       0.34504729       0.01535498
Fe      10.17172803       9.99616069       8.73708181       2.75100000      -0.16571291      -0.02759944       0.00849717
Fe       9.59670887       5.00000000       8.29942824       2.86900000       0.12882816       0.33261603       0.01232991
Fe       9.52225811       7.59195228       8.12524674       2.39900000       0.52058596      -0.40341540      -0.56860290
Fe      11.98175012       8.31357495       8.32918752       2.83100000      -0.29939367      -0.19155222      -0.23715593
Fe       6.21729685       9.92521053       7.81355874       2.76000000      -0.30394492      -0.09906705       0.21953170
Fe       7.32938229       7.83308997       7.25100129       2.22400000      -0.44237917      -0.02634907      -0.34016763
Fe       8.52795367       9.88278568       7.05601657       2.61300000       0.32383900      -0.21358848       0.26341142
Fe       5.82997320       5.88330719       6.95565454       2.89500000       0.23706450       0.16664281      -0.15631862
Fe       8.37953715       5.78516532       6.40472816       2.81400000       0.05171822       0.14218796       0.16954705
Fe      10.79447678       9.09491587       6.42634112       2.86800000      -0.04495930      -0.22355235       0.27109173
Fe       5.00000000       8.18544157       6.53305307       2.88200000       0.41482847      -0.09170058       0.06917223
Fe      10.96795342       6.49547366       6.63447303       2.96300000      -0.55047152       0.42051857       0.59968472
Fe       8.98852804       7.88351222       5.44657518       2.81300000       0.02379979       0.01742951       0.22401969
Fe       6.84411801       9.36828676       5.36710510       2.89500000       0.10079786      -0.30731137       0.05650754
Fe       6.64800625       7.00554860       5.00000000       2.89600000      -0.06015594       0.08946172       0.15995888
28
Lattice="16.402754469999998 0.0 0.0 0.0 16.811741570000002 0.0 0.0 0.0 16.61676675" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-4.578966971992301 0.26069892445784315 0.0892996447049286 0.26069892445784315 -4.783435417679425 0.42688847103770144 0.0892996447049286 0.42688847103770144 -5.299837857269502" energy=-193.62750863 stress="0.0024857407406253425 -0.00014152317357294945 -4.847725836944132e-05 -0.00014152317357294945 0.0025967386029653893 -0.00023174092991982823 -4.847725836944132e-05 -0.00023174092991982823 0.0028770731392262746" free_energy=-193.71937619 "energy_our GAP"=-194.14274623247607 "binding_energy_our GAP"=-3.4528982701682382 "energy_GAP Dragoni"=-96866.57184369452 "binding_energy_GAP Dragoni"=1.2663228098349464 "energy_EAM Mendelev"=-88.58048808666301 "binding_energy_EAM Mendelev"=-3.1635888602379647 energy_Finnis-Sinclair=-91.18827723673571 binding_energy_Finnis-Sinclair=-3.2567241870262755 pbc="T T T"
Fe       8.05665526       8.86418449      11.61676675       2.86100000      -0.04677775       0.25948236      -0.38162751
Fe       7.14858441       6.41101700      11.40417646       2.91900000      -0.18933404       0.14911699      -0.13205804
Fe      10.50249878       9.56893872      11.21666007       2.82200000      -0.20863051       0.04441039      -0.10464422
Fe       5.72075243       8.42807485      11.08327818       2.79600000       0.21679337      -0.13389394       0.19561008
Fe       8.87392533      11.16937782      10.88978651       2.79200000      -0.08869378      -0.13140121       0.08897058
Fe       9.58551993       7.27951411      10.86023201       2.79900000       0.09201989       0.08677989      -0.14467415
Fe       6.85354923      10.24886018       9.92495784       2.72800000       0.06789294      -0.30351837       0.00929718
Fe       8.80996846       5.26890521       9.82583196       2.77300000       0.06426080      -0.24527338       0.03516558
Fe       5.00000000       6.64355995       9.74929088       2.78800000       0.03958400       0.06646620      -0.19621838
Fe      11.40275447       8.36006691       9.45277659       2.76700000       0.22525749       0.10147509       0.17981289
Fe       7.42651923       7.46803336       9.36554317       2.52000000       0.06289277      -0.25115686       0.07533421
Fe       6.56196531       5.00000000       9.36045111       2.81600000      -0.00288724       0.34401731      -0.15685162
Fe       8.98324122       9.29896101       9.11264106       2.50700000       0.26387688      -0.12657120       0.02479343
Fe      10.73910028      10.79175739       8.99230797       2.91600000      -0.29241245      -0.07324059       0.02140604
Fe       8.46864790      11.81174157       8.68669040       2.77800000       0.26727502       0.02788454      -0.07483827
Fe       5.47497913       8.68524917       8.55631601       2.71400000       0.19250135      -0.12185027      -0.11916334
Fe       9.85469642       6.88571075       8.46263082       2.47000000      -0.65787600       0.40156377       0.11270857
Fe       6.98610514      10.32002958       7.49112642       2.62600000      -0.03455790      -0.00774681       0.27111351
Fe       8.03478193       5.63137193       7.44483796       2.80200000       0.26962796      -0.08998284       0.07431522
Fe       5.92082115       6.52143995       7.37794469       2.84100000      -0.08922680       0.41553845       0.13661349
Fe      10.70434303       8.78884805       7.20381838       2.80000000      -0.03476646      -0.15890503      -0.09383199
Fe       8.02317424       8.17962845       7.11440687       2.50300000       0.15651562       0.13885998      -0.21119632
Fe       9.32303376      10.60011283       6.77023448       2.83600000      -0.31705707      -0.25422232       0.04227455
Fe       5.68641332       8.61281616       6.11895353       2.81500000       0.17707190      -0.36312353      -0.14626571
Fe       9.81917522       6.67360810       6.11039305       2.80400000      -0.07683806      -0.04955672      -0.28205180
Fe       7.46897384       9.85083316       5.20622960       2.80400000       0.16185310       0.11177938      -0.05742125
Fe       9.50833688       8.72523749       5.02364640       2.83400000      -0.07499487       0.12179381       0.09156927
Fe       7.53973810       7.27525930       5.00000000       2.97600000      -0.14337018       0.04127491       0.74185799
29
Lattice="17.12526168999999 0.0 0.0 0.0 16.921272240000004 0.0 0.0 0.0 16.456495599999993" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-2.524702322470432 -0.7842015084821321 0.028847896974581358 -0.7842015084821321 -2.7854798969898384 0.231797707050475 0.028847896974581358 0.231797707050475 -2.3998091174911265" energy=-201.2088232 stress="0.0001219126265258258 3.786746056106226e-05 -1.3930049727511292e-06 3.786746056106226e-05 0.00013450503346653254 -1.1193029387138091e-05 -1.3930049727511292e-06 -1.1193029387138091e-05 0.0001158817932989776" free_energy=-201.30594684 "energy_our GAP"=-202.1555857882862 "binding_energy_our GAP"=-3.490111030427115 "energy_GAP Dragoni"=-100326.1721080493 "binding_energy_GAP Dragoni"=1.2635696592938075 "energy_EAM Mendelev"=-92.75752854377625 "binding_energy_EAM Mendelev"=-3.198535467026767 energy_Finnis-Sinclair=-96.01949447944233 binding_energy_Finnis-Sinclair=-3.3110170510152526 pbc="T T T"
Fe       8.95476443      11.12270255      10.97905851       2.89900000       0.12876996       0.01259546      -0.10967116
Fe      10.79350414       9.54385085      10.30871301       2.82000000      -0.00610638      -0.14043861      -0.07801140
Fe      10.61376885       6.95624574      10.99003972       2.91800000      -0.02307569      -0.02425852      -0.25414099
Fe       7.66247045      11.92127224       8.80016345       2.89700000       0.16290156      -0.00888786      -0.06009786
Fe       7.30863223       8.09879249       9.22746762       2.20900000      -0.99505136      -0.36806472       0.46733344
Fe      11.08664001       7.48070255       6.72175255       2.86200000      -0.02225024       0.03473806       0.06650985
Fe       8.72836030       8.65031850      11.25725361       2.73800000      -0.14353356       0.04127661      -0.50153007
Fe       7.99193218       6.36570755      10.80794228       2.82100000       0.13300394       0.03038320      -0.06433732
Fe       7.27533496       8.99218773       5.41390441       2.92000000       0.20244174      -0.15916329       0.10260057
Fe       7.49718999       5.92751344       8.32520559       2.69500000       0.26323374       0.08790662      -0.14324677
Fe       9.34037293       7.09812243       5.00000000       2.87200000      -0.17703928       0.10528103      -0.23359630
Fe       5.88705497       7.66126552       7.29155267       2.81900000       0.13063569      -0.00401395      -0.08157837
Fe       6.76896290      10.23672995      10.33286003       2.76300000      -0.09679107       0.10081782       0.09456787
Fe       5.54468431       6.59054305       9.72487116       2.85600000       0.17517050       0.19996061      -0.02808795
Fe      10.76343046       9.63303095       7.72198572       2.69500000      -0.05464314      -0.30355396      -0.05238326
Fe       8.53880057       8.14432447       7.05532680       2.44000000      -0.24179243       0.20459691      -0.06599697
Fe      10.07972459      11.71398271       8.90985307       2.85700000      -0.17540001      -0.19770034       0.03787542
Fe       6.29790231       8.11565764      11.45649560       2.89800000      -0.01200510      -0.15310727      -0.08773295
Fe       7.30459059       6.30686228       5.90281064       2.83000000       0.05804839       0.14999102      -0.11049024
Fe       9.48878357       5.66587440       7.01956209       2.86200000      -0.02870155       0.03411500       0.04962057
Fe       8.69805139      10.83023635       6.78200559       2.81900000      -0.02911817      -0.13017391      -0.06345824
Fe       6.59073461       9.96954376       7.66819944       2.74000000       0.33539786      -0.24017215       0.31740362
Fe       5.00000000       8.91477328       9.28128658       2.89800000       0.02053760      -0.16307650      -0.03857935
Fe      12.12526169       8.03669862       8.99474628       2.83200000      -0.06556579      -0.16902919       0.05489589
Fe       8.76147959       9.74146915       8.96559688       2.20900000       0.29436325       1.09706909       0.22744327
Fe       9.97922107       9.33700396       5.40291057       2.83000000      -0.15090335      -0.09882098      -0.05076157
Fe       9.45980801       5.00000000       9.48262667       2.83100000       0.15180132       0.09791936       0.01233944
Fe      11.45552506       5.81894315       8.51111428       2.86400000       0.18812210      -0.10106815       0.30265312
Fe       9.70637739       7.43227803       9.00148103       2.43300000      -0.02245053       0.06487861       0.29045771
30
Lattice="16.99043768 0.0 0.0 0.0 16.708052979999994 0.0 0.0 0.0 16.901330570000002" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-2.6648825165196217 -0.8553009589114287 0.6749091624202013 -0.8553009589114287 -3.383651493582521 0.5738680027625871 0.6749091624202013 0.5738680027625871 -3.2111432162049622" energy=-208.35812684 stress="0.00012652653107544335 4.0609018478569976e-05 -3.2044157512649686e-05 4.0609018478569976e-05 0.00016065311817587097 -2.724680252680417e-05 -3.2044157512649686e-05 -2.724680252680417e-05 0.00015246256051222988" free_energy=-208.46242989 "energy_our GAP"=-209.36084662514833 "binding_energy_our GAP"=-3.497923649370466 "energy_GAP Dragoni"=-103786.50903620258 "binding_energy_GAP Dragoni"=1.2364445921725746 "energy_EAM Mendelev"=-96.02370433635892 "binding_energy_EAM Mendelev"=-3.200790144545297 energy_Finnis-Sinclair=-99.17491051689099 binding_energy_Finnis-Sinclair=-3.305830350563033 pbc="T T T"
Fe       8.24920176       5.33128324       6.92542557       2.94100000       0.25168235       0.27653185       0.16157077
Fe       9.13319956       7.09688970       8.12055888       2.48500000      -0.20347564      -0.45806813      -0.32511176
Fe       5.96316479       8.22659088      10.81311553       2.89300000       0.14943859       0.15043630      -0.17532127
Fe      10.42165297       6.56643329      10.29777704       2.84500000       0.00399867       0.07240585       0.25777543
Fe       9.36996021       9.90568414       5.00000000       2.89100000      -0.06181389      -0.11093004       0.24019971
Fe       6.11373109       9.97353313       7.19928845       2.84100000      -0.25072377      -0.07454730      -0.05959383
Fe      10.78965649       8.74634365       6.72156466       2.74400000       0.01115004      -0.34577070       0.11167929
Fe       8.79104705       7.44617233       5.46184130       2.82100000       0.14198704      -0.02365740       0.02460727
Fe       5.73377452      10.32162073       9.66038386       2.92400000       0.01040177       0.01011525       0.07298928
Fe       9.79745489       9.08711433       9.32537172       2.64900000       0.13887147       0.05130119       0.10901778
Fe      11.71950540       7.40257810       8.42792436       2.85700000      -0.02452789       0.06978955      -0.04862507
Fe      10.61678813       5.11936203       8.34969114       2.83700000      -0.04623083       0.08621817      -0.13763100
Fe      10.10441001      11.00287003       7.36841820       2.78800000      -0.04401102       0.22406593       0.12365343
Fe       8.48755408       9.21403905       7.09993094       2.23000000       0.07995363       0.53535769      -0.79463313
Fe       7.89812743      11.42988472       6.26493238       2.90800000       0.12134991      -0.23437878      -0.07101945
Fe      10.71126949       6.31838235       6.30863599       2.88200000      -0.02542275      -0.04691250       0.30918364
Fe       9.88794152      11.70805298       9.64990949       2.87500000       0.18037298      -0.27881801       0.05779744
Fe       8.10920211       9.90882649      10.89835442       2.86500000       0.24541927      -0.05380491      -0.00815210
Fe       7.86789901      11.01030942       8.67578635       2.64200000       0.16108314       0.07903463       0.04482081
Fe       9.74127820       8.34549549      11.90133057       2.87100000       0.23837159      -0.00140093      -0.13407501
Fe      11.89026081      10.10045334       8.85202011       2.92400000      -0.26693460      -0.17040072       0.29183684
Fe       8.50998315       5.00000000       9.39617368       2.79800000       0.02920624       0.21747285      -0.22772139
Fe       7.36714692       8.62645338       8.93774528       2.16100000      -0.84480061       0.07383177       0.52722779
Fe       7.05485419       9.22323360       5.07366979       2.92800000       0.05625671       0.07768126       0.01191361
Fe      10.79020339      10.34679003      11.30867181       2.84700000      -0.22596460      -0.00891895      -0.14340373
Fe       6.74109074       7.44463840       6.79583397       2.79300000      -0.03750559       0.08613852       0.18550307
Fe       5.00000000       8.25551571       8.51208965       2.91700000       0.00526146      -0.13542246      -0.09758407
Fe       8.12525488       7.15007747      10.59305055       2.61700000       0.34723893       0.12190799       0.08008112
Fe       6.56242769       6.33120460       8.90302306       2.83400000       0.09741193      -0.22800593      -0.06835218
Fe      11.99043768       8.43965802      10.63151753       2.84700000      -0.23804453       0.03874796      -0.31863330
31
Lattice="16.915583220000002 0.0 0.0 0.0 16.925280620000002 0.0 0.0 0.0 17.07567308" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-3.319139835446854 -0.2868532958260571 0.4763208520315462 -0.2868532958260571 -3.0063834716743565 0.09596268379510177 0.4763208520315462 0.09596268379510177 -1.8182499408657011" energy=-215.79926308 stress="0.0017656179432873674 0.0001525917410266083 -0.0002533790936215863 0.0001525917410266083 0.0015992470534993842 -5.104739323880665e-05 -0.0002533790936215863 -5.104739323880665e-05 0.0009672188820395001" free_energy=-215.91151232 "energy_our GAP"=-216.30994231559652 "binding_energy_our GAP"=-3.496968836562184 "energy_GAP Dragoni"=-107245.51929184409 "binding_energy_GAP Dragoni"=1.2538654168574794 "energy_EAM Mendelev"=-99.35079914070671 "binding_energy_EAM Mendelev"=-3.204864488409894 energy_Finnis-Sinclair=-102.5781683194926 binding_energy_Finnis-Sinclair=-3.3089731715965356 pbc="T T T"
Fe       7.30075245       7.20834901      12.07567308       2.84300000      -0.19341707       0.02441157      -0.06821893
Fe       7.77985027       9.56002408      11.61378926       2.80900000      -0.06113569      -0.22515070       0.08902489
Fe       9.63724460       7.91599765      11.40775903       2.81100000       0.20403314      -0.02479111      -0.01559946
Fe       8.82733690       5.64132365      11.22294362       2.87200000       0.11711942       0.10826391      -0.01760053
Fe       5.98736792      10.99423075      10.85390188       2.86300000       0.00440511      -0.08857210       0.04222241
Fe       5.76071304       8.46383462      10.67750280       2.88400000       0.28916553       0.23968367       0.02824395
Fe       8.13554665      11.89551223      10.65140101       2.83700000       0.04312991       0.12817826      -0.12552208
Fe       9.89876377      10.24139445      10.61799736       2.74300000      -0.17710354       0.17229740       0.31576059
Fe      11.72438393       8.52904626      10.27685905       2.86000000      -0.00928469      -0.21330360      -0.33710975
Fe       6.40159486       5.97054700      10.11723930       2.93300000      -0.00445124      -0.11414813       0.06411649
Fe       8.03568978       7.49184524       9.59717950       2.58500000      -0.03458431      -0.34426070       0.03142774
Fe      10.52999078       6.50397525       9.56691806       2.88900000      -0.02121683       0.25683442       0.25321832
Fe       7.55463604       9.84576157       9.16140278       2.58000000      -0.23617471       0.09342318       0.01050772
Fe      11.70590243      10.57643409       9.09749974       2.87400000       0.05287458       0.11314423      -0.05424654
Fe       8.50485719       5.00000000       9.03340490       2.87400000       0.02031201       0.10619499      -0.13324493
Fe       5.00000000      10.20630739       8.92129035       2.88000000      -0.02089322      -0.12857397      -0.10007435
Fe       9.46870276      11.65297576       8.64707214       2.87500000       0.12630528      -0.28548927       0.11401152
Fe       9.80857431       8.87594470       8.60591282       2.58500000       0.30515314       0.30998536      -0.05823988
Fe       6.83756683      11.92528062       8.51660048       2.94400000       0.02171478       0.06128829      -0.01737723
Fe       5.68910444       7.92939645       8.39646219       2.77400000      -0.01691601       0.47961641      -0.09932175
Fe      11.91558322       8.39459168       7.73873835       2.99400000      -0.36154340      -0.30763590       0.33155270
Fe       6.88209396       6.00900965       7.59140442       2.89300000       0.42593825      -0.07260660      -0.13810252
Fe       9.55279182       6.53792477       7.44401644       2.81500000      -0.33869718      -0.21821277       0.02506930
Fe       7.83081954       8.28982514       7.26481554       2.42800000      -0.14175360      -0.10916174      -0.23474541
Fe      10.94611131      10.48002304       6.88785670       2.88800000      -0.13992955       0.00410042      -0.12688273
Fe       6.16463895      10.11281157       6.82028606       2.88400000      -0.26302366      -0.33097543       0.16046622
Fe       8.51113951      10.58518969       6.79971831       2.78000000       0.38415191      -0.16885323      -0.08489211
Fe       9.97422880       8.43921915       5.99721343       2.90400000      -0.07802828       0.46770920      -0.06950702
Fe       5.88966272       7.76623894       5.94534407       2.94400000      -0.06456774       0.06298750       0.12067956
Fe       8.08517274       6.71603010       5.47187544       2.94900000       0.06382584      -0.02675764       0.13364634
Fe       7.74810017       9.11513299       5.00000000       2.94800000       0.10459180       0.03037408      -0.03926253
32
Lattice="17.15930589 0.0 0.0 0.0 16.62649169 0.0 0.0 0.0 16.668787979999998" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-0.6347968160817564 -0.20763080093224526 -1.4225895552883778 -0.20763080093224526 -0.5387204326657123 -0.016878553310159274 -1.4225895552883778 -0.016878553310159274 -0.9767239290507657" energy=-223.33148812 stress="2.8980431618591247e-05 9.478986150988031e-06 6.49455987867577e-05 9.478986150988031e-06 2.4594248529431547e-05 7.705579921541694e-07 6.49455987867577e-05 7.705579921541694e-07 4.459045842544353e-05" free_energy=-223.44163869 "energy_our GAP"=-224.24925206990224 "binding_energy_our GAP"=-3.527017889049967 "energy_GAP Dragoni"=-110705.81386880421 "binding_energy_GAP Dragoni"=1.2300623987935069 "energy_EAM Mendelev"=-103.2036782936784 "binding_energy_EAM Mendelev"=-3.22511494667745 energy_Finnis-Sinclair=-107.0224107237476 binding_energy_Finnis-Sinclair=-3.3444503351171124 pbc="T T T"
Fe       6.22245971       6.98402727       7.48655538       2.76400000       0.12197554       0.15137831       0.25389658
Fe       5.24269790       9.08129283       8.22949646       2.86500000       0.14773085       0.13731826      -0.00587459
Fe       9.98585874       8.15891609       7.07087932       2.34000000       0.89424666       0.16704584      -0.79100569
Fe       5.00000000       7.00595400       9.67612445       2.90900000       0.05681574       0.04180396      -0.03975436
Fe       8.05252570       9.28107013      11.50020453       2.86400000       0.02731904       0.11886570      -0.12861623
Fe      12.15930589       7.03654116       7.01083814       2.90400000      -0.04719903       0.04681565       0.00479586
Fe      11.83878897       9.21600766       8.26302547       2.86000000      -0.13307218       0.10959478       0.02374082
Fe       9.32694180       9.35664606       9.16566580       2.34000000      -0.07225066      -0.06601511      -0.09573766
Fe       7.74970790       9.25173829       7.32714864       2.33800000       0.07907668      -0.04861366       0.10729800
Fe       9.49513906       5.11878446       9.44259309       2.91200000       0.00320941       0.03087662       0.02318355
Fe       6.70780834       7.12660948      11.66878798       2.90900000       0.04280497       0.04834216      -0.05363023
Fe       8.00916742      11.08136344       5.76226498       2.81900000      -0.24248581      -0.01024512      -0.21317503
Fe       6.18106470      11.09244933       7.30150121       2.81900000      -0.12160668      -0.00324447      -0.24809454
Fe       6.87790856      10.56000990       9.59188333       2.73500000       0.14148104      -0.08904733      -0.11825783
Fe       8.58041852       7.04231665       8.33953709       2.08800000       0.03176394      -1.53212255       0.06404529
Fe       6.35324775       8.85758542       5.65395809       2.92800000      -0.05187123       0.08866312       0.00029308
Fe      10.78392877       9.15222156      10.82161299       2.92700000      -0.00761329       0.09306743       0.03075485
Fe       5.42476917       9.03122914      10.92189787       2.86700000       0.07372482       0.00132477      -0.06799703
Fe       9.05796669       7.17844555      10.79740936       2.76400000      -0.24898335       0.12195927      -0.16976995
Fe       9.01064867      11.28902640      10.58055054       2.81500000       0.22269786       0.02070547       0.18558965
Fe      10.15964038      10.50494071       6.79759150       2.73500000      -0.15381022      -0.07625508       0.12562147
Fe      10.82948175      11.26061404       9.03348729       2.82300000       0.13949731      -0.00331668       0.24660464
Fe      10.93764109       7.14949027       9.19543680       2.75800000      -0.12621695       0.11991610      -0.31062483
Fe      10.11698048       5.66878472       7.10100026       2.76700000       0.16306109      -0.00855760      -0.13953935
Fe       8.49870255      11.62649169       8.15249249       2.84000000      -0.00570820      -0.02982031      -0.00169554
Fe      11.66123543       8.92362921       5.58708568       2.86600000      -0.08687981      -0.00157613       0.07663478
Fe       7.74467329       5.00000000       7.39877598       2.91200000      -0.01880418       0.03323214      -0.01256339
Fe       8.09460895       6.95986363       5.87808704       2.75800000       0.27965077       0.14495968       0.17383731
Fe       7.12980507       8.20489068       9.51209894       2.34600000      -0.90548065       0.20989810       0.77214905
Fe      10.43964823       6.92301652       5.00798079       2.90400000      -0.01322698       0.05385962       0.04951973
Fe       9.03151645       9.03691133       5.00000000       2.86200000      -0.03086089       0.12106252       0.12507281
Fe       7.09374602       5.71350260       9.69040660       2.77200000      -0.15898557       0.00812451       0.13329878
33
Lattice="16.824465359999998 0.0 0.0 0.0 16.21476042 0.0 0.0 0.0 16.88638326" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="0.2348653756640027 -1.9607850270028608 0.06646969849297038 -1.9607850270028608 -1.1364941926751875 1.5703309287671965 0.06646969849297038 1.5703309287671965 -1.4460209067037404" energy=-230.64572861 stress="-1.1322503252445414e-05 9.452646982476803e-05 -3.2044032682467167e-06 9.452646982476803e-05 5.478865991451621e-05 -7.570327042934717e-05 -3.2044032682467167e-06 -7.570327042934717e-05 6.971047295911211e-05" free_energy=-230.7474296 "energy_our GAP"=-231.56457953464593 "binding_energy_our GAP"=-3.536337232612368 "energy_GAP Dragoni"=-114166.47544582462 "binding_energy_GAP Dragoni"=1.1965807739366028 "energy_EAM Mendelev"=-106.5034213950101 "binding_energy_EAM Mendelev"=-3.227376405909397 energy_Finnis-Sinclair=-110.0068598251155 binding_energy_Finnis-Sinclair=-3.333541206821682 pbc="T T T"
Fe       7.41498443      10.17077315      11.72429320       2.99400000       0.02356576      -0.21734672      -0.33966485
Fe       7.12553341       6.24644692      10.41563192       2.65600000      -0.55891834       0.19317100      -0.19428037
Fe      11.16803822      10.41358703       8.83718624       2.88800000      -0.18881718       0.22308475       0.02625798
Fe       8.70295265      11.12772735       9.55746912       2.86700000      -0.10151208      -0.00793017       0.05377259
Fe      11.05673512       9.07216454       6.64132520       2.87500000       0.10004113       0.03556495       0.13749746
Fe      10.28015523       7.45519751       5.00000000       2.88400000       0.08829693      -0.46915025      -0.22948553
Fe       7.26633582       8.90204872       9.84916182       2.57000000      -0.03586540       0.04164841       0.09555658
Fe       5.00000000       9.53182674      10.59243949       2.87400000       0.15281002       0.01347159      -0.02059902
Fe      10.83053444       5.61348401       8.80372157       2.92000000       0.21239717      -0.07227980       0.06604290
Fe       9.08996099       7.24173447       9.55468615       2.12700000       0.49082292      -0.42441671       0.53131246
Fe       7.31219139      10.33828554       7.53033860       2.70400000      -0.46324899       0.01730087       0.22980976
Fe       6.27704403       8.78347064       5.85047807       2.82500000      -0.23700853       0.02482720       0.10035731
Fe      11.82446536       6.73370162       6.78374152       2.88800000      -0.03594359      -0.26793858      -0.04285440
Fe       6.03102083       5.19035987       8.51900744       2.87400000      -0.01055017       0.12820682       0.07653275
Fe       7.21920839       7.50460050       7.83835211       2.60000000      -0.00785305      -0.10042594      -0.12720061
Fe       9.18891646       9.09898313       8.29267892       2.16600000       0.60422561       0.59260561      -0.26060556
Fe       8.47169982       5.09230234       8.66335209       2.74900000      -0.18083041      -0.25312202      -0.52414955
Fe       9.80846201       5.00000000       6.20984550       2.93900000       0.12528035       0.00446624      -0.04793537
Fe      11.34901273       7.99506583       8.83047113       2.70500000      -0.02405621      -0.01012759       0.06072659
Fe       9.46471655       6.95489993       7.15586707       2.35400000       0.24757428       0.36654018       0.11490192
Fe       5.34761195       6.72101381       6.73866244       2.87300000       0.28419009       0.20678289       0.07814552
Fe       7.39666545       5.17485400       6.49976761       2.81700000       0.06502903       0.10674312       0.13501266
Fe       6.11454341       7.90163698      11.88296768       2.87200000       0.09223400       0.18946227      -0.10876018
Fe       8.71193831       9.16046455       5.93506019       2.72800000      -0.22813666      -0.10587960      -0.26098500
Fe       9.88395068       9.31293620      10.67149080       2.81500000      -0.17168756       0.01384831       0.00101176
Fe       5.29746324       9.22288715       8.10754313       2.87000000      -0.03495239       0.08827089      -0.04826422
Fe       9.29898218       5.33542228      10.99394256       2.89200000       0.21272222       0.12913677      -0.04364377
Fe      10.97777267       7.08863018      11.03535132       2.89100000      -0.13923554      -0.10485990       0.10440175
Fe       7.86726480       7.04193519       5.21262503       2.86100000      -0.19555723      -0.11269649      -0.03982476
Fe       8.52990943       7.70464589      11.88638326       2.89300000      -0.04022188       0.10931307       0.03704324
Fe       6.29056090      11.21476042       9.53526387       2.85700000       0.06381598      -0.20583419       0.19617191
Fe       9.60068794      11.17073264       7.14634255       2.87900000       0.01858817      -0.03585002       0.13573457
Fe       5.19361223       7.31095774       9.47040697       2.87600000      -0.12719842      -0.09658693       0.10796349
34
Lattice="16.912226489999995 0.0 0.0 0.0 17.259796449999996 0.0 0.0 0.0 17.838488489999996" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-5.056430229992454 -0.7349910252569218 0.1351938965356843 -0.7349910252569218 -3.1372662887727345 0.34838685733094193 0.1351938965356843 0.34838685733094193 -3.7943285729023843" energy=-238.02356786 stress="0.00022394221419911011 3.255172327627564e-05 -5.987548361060195e-06 3.255172327627564e-05 0.00013894513071152162 -1.542956605349562e-05 -5.987548361060195e-06 -1.542956605349562e-05 0.00016804549916947585" free_energy=-238.12166066 "energy_our GAP"=-238.83852198105325 "binding_energy_our GAP"=-3.5438911730729705 "energy_GAP Dragoni"=-117626.89078474243 "binding_energy_GAP Dragoni"=1.172310953559645 "energy_EAM Mendelev"=-109.5686362519539 "binding_energy_EAM Mendelev"=-3.2226069485868796 energy_Finnis-Sinclair=-112.9954117070895 binding_energy_Finnis-Sinclair=-3.3233944619732205 pbc="T T T"
Fe       5.94306783      10.62276014       6.26188748       2.81400000       0.19126464      -0.09912648      -0.03896043
Fe       6.14170992      10.41025339      10.75462483       2.91400000       0.19310394      -0.02462126       0.05553932
Fe       5.67624762       9.34356865       8.38129948       2.67000000       0.10595169       0.54394036      -0.10041266
Fe       9.85107349      11.15437406       5.99185767       2.80900000      -0.35365420      -0.12838476       0.15642958
Fe       9.68886222       8.82845572      12.19143455       2.82500000      -0.03970628       0.27241922      -0.21890478
Fe       6.69489800      11.46006162       8.54493839       2.70300000       0.03012390       0.15568612      -0.01156016
Fe       9.13618808      11.87991984       8.42225263       2.74500000      -0.07821041       0.08635364      -0.07281411
Fe       9.64656877       7.81474025       8.04586615       2.15300000       0.12073683       0.06518747       0.17167752
Fe       8.64763975       7.26753422      10.34344483       2.62200000      -0.00591129      -0.51867355       0.31957148
Fe       6.76354421       6.09249484      11.77156801       2.85400000       0.24360085      -0.04092257      -0.03752493
Fe      10.61239262      10.07884292       8.11556312       2.68900000      -0.01130706       0.31164085       0.11864781
Fe       6.58876461       5.84452072       6.87857468       2.87000000       0.06996157      -0.01224518       0.08095662
Fe       6.69642701       5.61424509       9.44736634       2.77700000       0.10333457       0.02316474       0.25942818
Fe       7.91153616      12.25979645      10.41681126       2.86400000      -0.05899574      -0.09063805      -0.19248247
Fe      11.91222649       8.03715358       8.07952632       2.83600000       0.00587063       0.16189396      -0.07941862
Fe      10.79785336       6.13739611       9.30809875       2.80100000      -0.23443437      -0.03590449       0.39911372
Fe      10.75574185       8.67990778      10.09670839       2.60200000       0.32504342      -0.57324689      -0.00597940
Fe       7.74731953      12.14086824       6.43961831       2.81100000       0.06129578      -0.30831251       0.02800928
Fe       8.86127467       6.57146629      12.83848849       2.82800000       0.01841263      -0.08696933      -0.27254021
Fe       8.16773160      10.71712477      12.14549770       2.81400000      -0.03790816      -0.15984454       0.21777290
Fe       8.34826847       7.38300895       6.01916979       2.85800000       0.04621398       0.02528961       0.05688485
Fe       8.68992523       5.56962076       8.16751153       2.87000000       0.09231033       0.11872555      -0.00989275
Fe       8.26741042       9.61369453       9.77492722       2.63400000       0.12284776       0.11788715       0.05482657
Fe       8.92788875       5.00000000      10.90035097       2.99200000       0.04809360       0.53059217      -0.49981492
Fe       8.15809145       9.75804990       7.35345010       2.59800000      -0.18782250       0.19247380      -0.68365084
Fe       7.95429942       9.83179592       5.00000000       2.95000000       0.17180089      -0.12112040       0.60312779
Fe       7.38712618       7.69686594       8.31902796       2.16900000      -0.54542751      -0.49396636      -0.30011227
Fe      10.32698657       8.85504848       6.00384823       2.85800000      -0.24362302       0.02440421      -0.18678940
Fe       7.36677044       8.43608348      12.18445637       2.76500000      -0.22931619       0.42817430      -0.07442219
Fe       6.04953293       7.95285850      10.28612306       2.64000000       0.14899545      -0.33706554       0.32975249
Fe      10.87200200       6.71134020      11.57430900       2.85100000      -0.30169726      -0.03294004      -0.00391352
Fe       6.14699938       8.22496911       6.24421963       2.80200000       0.10577483       0.19006351      -0.05570449
Fe       5.00000000       6.99778444       8.26043341       2.86700000       0.13763113      -0.00558867      -0.08394128
Fe      10.06758590      11.03371982      10.59173211       2.88300000      -0.01435444      -0.17832602       0.07710133
35
Lattice="16.906871750000004 0.0 0.0 0.0 18.340939049999996 0.0 0.0 0.0 16.95164623" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-2.58388540986325 0.13071714620405336 -0.4862259217090274 0.13071714620405336 0.36943365070132655 -0.03186618419862583 -0.4862259217090274 -0.03186618419862583 -0.14364918761449716" energy=-245.70255364 stress="2.4316894588404672e-05 -1.2301764826750867e-06 4.575862551495297e-06 -1.2301764826750867e-06 -3.476732794427255e-06 2.998920304804388e-07 4.575862551495297e-06 2.998920304804388e-07 1.3518796691206842e-06" free_energy=-245.81908774 "energy_our GAP"=-246.61240885536296 "binding_energy_our GAP"=-3.565297586304464 "energy_GAP Dragoni"=-121086.72668477756 "binding_energy_GAP Dragoni"=1.1659833767089367 "energy_EAM Mendelev"=-113.6048999748634 "binding_energy_EAM Mendelev"=-3.245854284996097 energy_Finnis-Sinclair=-117.3996848469483 binding_energy_Finnis-Sinclair=-3.3542767099128086 pbc="T T T"
Fe       7.74442125       8.51572919      11.95164623       2.80500000      -0.13595772       0.23585332       0.45741178
Fe       8.98199026      10.54910321      11.41179154       2.84400000       0.05898721      -0.36897247       0.02739711
Fe       8.07767477       6.42100372      11.04927696       2.88600000      -0.04569729       0.01947803      -0.14759357
Fe       6.64459986      10.47115724      11.04102818       2.82300000      -0.08578088      -0.34989718       0.02623225
Fe       9.99073865       8.04146723      10.96083507       2.93500000      -0.03610104       0.07601387       0.11206451
Fe       7.77347637      12.69759185      10.94254807       2.84000000       0.06064467       0.10268361      -0.33996333
Fe       5.99228975       7.89372892      10.35905192       2.93800000       0.19601184      -0.01724830       0.12444174
Fe      10.00567136      12.45816063      10.17370842       2.86800000      -0.28096260       0.10959203      -0.05887786
Fe       5.88485230      12.30731035       9.54351297       2.86800000       0.29319373       0.15204700       0.02841305
Fe      10.50751975      10.11468218       9.67315918       2.69600000       0.09864981       0.53011148       0.03711825
Fe       8.15621456       8.63705507       9.45565406       2.70500000      -0.01464298      -0.06478007      -0.03544812
Fe       7.10269662       6.19565591       8.89598322       2.75300000      -0.07446630      -0.16372573       0.05403753
Fe       8.11729240      11.08097750       9.04589585       2.63000000       0.02138540       0.44263866      -0.15951206
Fe       9.57492148       6.28203887       9.22417468       2.75200000      -0.05579237      -0.17356510       0.09556235
Fe       5.71736627       9.93403630       8.94503213       2.69500000      -0.10521259       0.43348259       0.06853589
Fe      10.90011841       8.06824973       8.45466639       2.74800000      -0.00585237      -0.48389847       0.14492101
Fe       8.12401336      13.34093905       8.43833553       2.99500000      -0.04038717      -0.46479159       0.20158844
Fe      10.31910505      12.05633845       7.86079024       2.79800000       0.03010229      -0.05590556       0.19694995
Fe       5.88317452       7.85866865       7.72097124       2.74300000       0.05729197      -0.51406005       0.17558872
Fe      11.90687175      10.18023923       7.58401499       2.88900000      -0.20522703      -0.11269530      -0.00956833
Fe       9.52684840       9.75252125       7.51667907       2.25400000       0.98416784       0.39035942      -0.20165550
Fe       6.28192567      11.88767392       7.24920634       2.80500000      -0.07163292      -0.06482563       0.17791428
Fe       8.61178762       5.00000000       7.37854056       2.83200000       0.00048360       0.17265708      -0.04548064
Fe       8.52721157       7.53996750       7.28444070       2.58200000       0.07958389      -0.30248500      -0.52357766
Fe       7.32656872       9.66018219       7.19392905       2.25900000      -0.93485674       0.33042732      -0.51698570
Fe      10.62343701       6.13651656       6.89984883       2.80400000      -0.16919821       0.04469285      -0.18862391
Fe       5.00000000       9.88034227       6.54841690       2.88700000       0.20286163      -0.06587169       0.03379817
Fe       6.73145731       5.97264292       6.35187667       2.81300000       0.22449869       0.07599952      -0.09522654
Fe       8.49836031      11.66701376       6.32052526       2.78600000      -0.00471197       0.05267991       0.00043691
Fe      10.84219938       8.34267257       6.00036233       2.82900000      -0.08602169      -0.16608650      -0.06267164
Fe      10.66700493      10.80468681       5.58988890       2.90200000       0.05524678       0.05585552      -0.00634835
Fe       6.62359714       8.16264314       5.38073500       2.83500000       0.13250412      -0.16670084      -0.03790466
Fe       8.76832543       9.24231866       5.17812704       2.79100000      -0.01685459       0.22851523       0.05390828
Fe       6.71355146      10.63348002       5.00000000       2.90300000      -0.04945543       0.05588793      -0.02468497
Fe       8.86891444       6.64130160       5.15291321       2.94000000      -0.07680155       0.02653413       0.43780265
36
Lattice="18.297365799999994 0.0 0.0 0.0 16.021088909999996 0.0 0.0 0.0 17.122486079999998" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-5.362189279815779 -0.1640418793480766 -0.1529510748350139 -0.1640418793480766 -4.138079319205733 1.512506564154724 -0.1529510748350139 1.512506564154724 -2.187070027739311" energy=-253.33700689 stress="5.7208586625258046e-05 1.750144124934169e-06 1.6318175949256743e-06 1.750144124934169e-06 4.4148696892531765e-05 -1.613676024500382e-05 1.6318175949256743e-06 -1.613676024500382e-05 2.33336009992039e-05" free_energy=-253.41482613 "energy_our GAP"=-253.66716691500795 "binding_energy_our GAP"=-3.5655389539490763 "energy_GAP Dragoni"=-124546.64495631075 "binding_energy_GAP Dragoni"=1.1577192347376695 "energy_EAM Mendelev"=-116.7920476343639 "binding_energy_EAM Mendelev"=-3.244223545398997 energy_Finnis-Sinclair=-120.8216314388936 binding_energy_Finnis-Sinclair=-3.3561564288581556 pbc="T T T"
Fe      10.73887829       6.79184983      12.12248608       2.90700000       0.19187175      -0.03313463       0.08710466
Fe       6.64365553       6.95248550      11.72641993       2.90500000      -0.18905444      -0.03086304       0.04119044
Fe       8.75819294       8.15071340      11.75027099       2.86700000       0.01826033       0.27948870      -0.06921335
Fe       6.56902170       9.14407487      10.44910131       2.84100000       0.23135509       0.21354345      -0.02635966
Fe       8.70308225       5.64392669      11.32647486       2.85400000      -0.02087718      -0.00523555       0.22919735
Fe      11.22206339       8.97859056      10.90892445       2.84500000      -0.22214799       0.23019954      -0.07433036
Fe       6.59810908       5.16606767      10.06326070       2.91500000      -0.07786865       0.01680685      -0.04315718
Fe       9.00152274       9.31314475       9.64200852       2.39700000       0.03105745       0.06362421      -0.25595653
Fe      12.45408462       7.11860363      10.13922196       2.82800000      -0.10412181      -0.08563903      -0.39336245
Fe      10.05934796       7.15289611       9.81578419       2.36000000       0.32959539      -0.37950771       0.44179076
Fe      10.86069851      10.81253099       9.35603364       2.86300000       0.21672197      -0.04562430      -0.10303054
Fe      10.96698530       5.00000000      10.47797360       2.91800000       0.13581575       0.00872784      -0.00386289
Fe       7.78800554       7.23094147       9.59353390       2.35900000      -0.44126571      -0.34920012       0.35775695
Fe       5.37749613       7.37429132       9.44047456       2.82600000       0.16552362      -0.07759029      -0.36108782
Fe      11.15134836       8.55211205       8.21569073       2.59300000       0.50963585       0.36698367       0.02355187
Fe       5.11524508       9.80868880       8.16601993       2.97200000       0.63445647      -0.37518195       0.11410478
Fe      13.14299634       9.51769608       8.95842661       2.97300000      -0.68659436      -0.29908692       0.00904093
Fe      11.69724065      10.86011906       7.14664031       2.87100000       0.07704627      -0.09939328       0.35131054
Fe       7.33936092      10.93883417       9.00089612       2.86300000      -0.16227661      -0.04991324      -0.14422523
Fe       6.92440655       5.96940467       7.77211011       2.69000000      -0.22662940       0.18023599      -0.29082180
Fe      11.17327001       5.83460635       8.17856022       2.69700000       0.29798767       0.12552811      -0.20656402
Fe       9.16346206       7.47197317       7.41431039       2.51800000      -0.01287544       0.12128672       0.02304278
Fe       9.24917275      10.27766712       7.48464777       2.66200000       0.00062548      -0.13838632      -0.12489195
Fe       5.00000000       7.37843795       7.09171452       2.86100000       0.17719718       0.29707870       0.02259270
Fe       8.92858395       5.11693097       8.93224710       2.75900000      -0.03254076       0.01183326      -0.09770136
Fe       7.13223502       8.68242227       7.81505352       2.59200000      -0.48304693       0.42501401      -0.06592197
Fe       6.97295339      11.02108891       6.66816585       2.86900000      -0.16547075      -0.08933473       0.32895731
Fe      13.29736580       7.09807734       7.91630126       2.86500000      -0.17914188       0.30807782      -0.00901962
Fe       7.07643710       7.13955140       5.73730193       2.79600000       0.15673101      -0.16037892       0.16567093
Fe       9.15577436       5.29356527       6.50838186       2.88900000       0.03201076       0.27556591       0.08414352
Fe       8.16133769       9.25168774       5.53080746       2.78700000       0.09568568      -0.18229369      -0.05894678
Fe       9.39408453       7.15417829       5.00000000       2.78900000       0.02558694      -0.01962941      -0.37963714
Fe      10.61930125       9.18610091       5.77565054       2.79200000      -0.04794467      -0.20837105      -0.09019652
Fe      13.01511797       9.01805405       6.50675925       2.85800000      -0.10404156      -0.05747980       0.18559342
Fe      11.51542104       7.01077207       6.17363241       2.79300000      -0.22135024      -0.16579137       0.11886639
Fe       5.67451883       9.26744676       5.78337825       2.85400000       0.05008374      -0.07195943       0.21437184
37
Lattice="18.21482567999999 0.0 0.0 0.0 16.616581499999995 0.0 0.0 0.0 17.009312759999993" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-3.6902075434953443 0.24298971023280394 1.0331084754782307 0.24298971023280394 -1.731636035816434 0.024000839738748714 1.0331084754782307 0.024000839738748714 -0.645712040862624" energy=-260.71774464 stress="0.00016576844060262549 -1.09153820951823e-05 -4.6408441513066924e-05 -1.09153820951823e-05 7.778711683969668e-05 -1.0781458033868223e-06 -4.6408441513066924e-05 -1.0781458033868223e-06 2.9006140394680764e-05" free_energy=-260.8032416 "energy_our GAP"=-261.37458461535834 "binding_energy_our GAP"=-3.5834067244427743 "energy_GAP Dragoni"=-128006.03915695011 "binding_energy_GAP Dragoni"=1.1640658813544178 "energy_EAM Mendelev"=-120.6391262300641 "binding_energy_EAM Mendelev"=-3.2605169251368675 energy_Finnis-Sinclair=-124.9769936877017 binding_energy_Finnis-Sinclair=-3.3777565861540997 pbc="T T T"
Fe       9.73915106       7.78914576      11.98920744       2.86800000       0.05415126       0.04094629       0.04673393
Fe       7.36649127       8.13459784       5.70759688       2.86100000      -0.22711761       0.06364445      -0.05544073
Fe       8.52657858       8.71693987      10.04082299       2.33300000      -0.41545757       0.11407601       1.13532099
Fe       6.72767294       5.56290688       8.79272908       2.80800000       0.06826005       0.08588868      -0.09785704
Fe       6.60630293      10.24535464      10.41028158       2.83400000      -0.04264035       0.08487537      -0.19457894
Fe       8.46943084       7.27796639       7.94964939       2.56800000       0.10455166       0.03087027       0.35409569
Fe       5.90088406       7.43971788       7.43003826       2.84100000       0.01414155       0.02748731       0.00562004
Fe      10.54390117       5.54121052       7.30742006       2.75800000      -0.10755108      -0.04081505       0.34055853
Fe       9.32609993       9.40101475       6.08391701       2.58200000      -0.21234457      -0.26092464      -0.13912142
Fe      10.41554638       7.16713437       9.54213172       2.49600000      -0.18186641       0.07422282      -0.21559376
Fe       9.08511816       5.02220492       9.11420194       2.82200000      -0.01097381      -0.18972488      -0.15395459
Fe      11.17788885      11.36059535       9.08920681       2.89800000      -0.04154544       0.16714824      -0.09956195
Fe       6.31541828       7.83289702       9.74426309       2.68100000      -0.27837831      -0.09109862      -0.48322182
Fe      10.87927872       7.90508266       7.25332285       2.37500000       0.49140965      -0.32873043      -0.78327505
Fe       6.50886932      11.61658150       8.03600926       2.94200000       0.29206147      -0.46542352       0.10845310
Fe       9.55714580       6.89581455       5.49906102       2.84800000      -0.03735302       0.13563162      -0.05218905
Fe       8.69669508      10.21157663      11.99721875       2.88200000      -0.05486078      -0.11494650      -0.06661398
Fe      12.24225953       6.54764616       5.82302544       2.89500000      -0.15258436      -0.08089613       0.04954135
Fe       5.00000000       9.58661130       8.72473389       2.82700000       0.21905229       0.15251030      -0.11082932
Fe       7.40702052      10.84591737       5.80879423       2.83700000      -0.03142552      -0.08643188       0.09104444
Fe       7.83503364       5.51623360       6.63594886       2.85300000       0.14062885       0.24650224      -0.02157180
Fe      13.21482568       8.62172672       6.69572930       2.91100000       0.06067544       0.11646008       0.09420355
Fe      11.59590500       5.00000000       9.46996112       2.87200000      -0.03365013       0.19647352       0.10216517
Fe      12.74103532       6.73959505       8.29627202       2.82200000      -0.17010229      -0.25604004       0.11604437
Fe       9.84968777       9.49667824       8.43608802       2.15400000       0.60935199       0.83164757       0.18405832
Fe       8.05492171       6.47966528      10.70106037       2.71000000       0.22741244      -0.47793468      -0.11221817
Fe      12.24134765       7.29262804      10.83955628       2.94500000      -0.14006949      -0.09525340       0.05684796
Fe       5.48180075       9.65947567       6.41394612       2.83400000       0.16106312      -0.09014115       0.04353209
Fe      11.49825980      10.37168518       6.85535990       2.84300000      -0.00369264      -0.07791406      -0.10002018
Fe       7.42697347       9.51419475       7.96137108       2.57600000      -0.18860134       0.20122661      -0.00980564
Fe       7.14781087       8.37823197      12.00931276       2.86300000       0.12454178       0.08107213      -0.00198905
Fe      10.71954863       9.62517483      10.74856907       2.77000000      -0.01270055      -0.05947487       0.14010563
Fe      12.27983680       9.05726831       8.96374641       2.77200000      -0.04605854       0.04374117      -0.13283067
Fe       8.72571555      11.20599192       9.73971878       2.76600000      -0.03361698      -0.05233280      -0.06622880
Fe       9.12872232      11.55926491       7.37493137       2.88400000      -0.13730494       0.00798444       0.04320173
Fe      10.20119567       5.51205431      11.34871075       2.84900000       0.17895413       0.07673861      -0.01659073
Fe      11.42229819       8.66563191       5.00000000       2.90300000      -0.18635994      -0.01106508       0.00196580
38
Lattice="18.24092732 0.0 0.0 0.0 17.16495077999999 0.0 0.0 0.0 17.975909209999994" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="0.08083969991726453 0.387942698540298 -0.9991091188022512 0.387942698540298 0.46707646596463365 0.07853594565518689 -0.9991091188022512 0.07853594565518689 0.9098320761856531" energy=-267.85248211 stress="-3.6891251084719363e-06 -1.7703790975202826e-05 4.559441140985098e-05 -1.7703790975202826e-05 -2.1315065740347622e-05 -3.583993128755559e-06 4.559441140985098e-05 -3.583993128755559e-06 -4.15202476034033e-05" free_energy=-267.93551344 "energy_our GAP"=-268.6256509983564 "binding_energy_our GAP"=-3.588324840769637 "energy_GAP Dragoni"=-131466.34488435133 "binding_energy_GAP Dragoni"=1.1460909475740664 "energy_EAM Mendelev"=-123.9624494719828 "binding_energy_EAM Mendelev"=-3.2621697229469158 energy_Finnis-Sinclair=-128.3846438071064 binding_energy_Finnis-Sinclair=-3.378543258081747 pbc="T T T"
Fe       9.59442765       7.25740687       5.63595149       2.81800000       0.02024247      -0.09794777      -0.15911059
Fe       7.70414612      12.16495078       8.54943829       2.85600000       0.17946803      -0.10181302      -0.20222408
Fe       7.20092580       6.75015588       6.07371591       2.80900000       0.32253183      -0.04566704       0.11157103
Fe       8.18820652       9.76134434       8.22382830       2.34900000      -0.74614078       1.00617473      -0.66137904
Fe       6.20026417       9.29430537      11.53422566       2.90200000      -0.22985748       0.09573159       0.02076351
Fe       9.61890423       9.14944040       9.77910253       2.04700000       0.20011037       0.84370978       1.02799591
Fe       9.33342408       7.03503845      10.61242517       2.31400000      -0.12430796      -0.43240329       0.40810651
Fe      11.20602921       8.52398211      11.57253816       2.76600000      -0.07052580      -0.11967363      -0.13831870
Fe       9.85970669       6.98772642      12.97590921       2.90500000       0.01329071       0.08387356       0.10899878
Fe      11.97468823      10.59570657       6.93397406       2.93900000      -0.13404722       0.03478877      -0.10260593
Fe      12.79232530       5.94400922       9.03969110       2.88100000      -0.10768114      -0.21650525      -0.27264994
Fe       9.22918024      11.28521761       6.55482669       2.84800000       0.18795209      -0.05455973       0.04892229
Fe       8.11063465       9.09472842       5.91655441       2.68500000       0.32610200      -0.26183773      -0.24028412
Fe      11.95342962       9.92570661       9.42592502       2.81700000      -0.02103633      -0.08272751       0.04126295
Fe      13.24092732       7.95838863      10.30844487       2.90300000       0.05938722       0.09415905       0.16104361
Fe      11.58522861       6.08539201      11.17726555       2.87800000       0.02533821       0.35529875       0.14670069
Fe      10.30390736      10.82214245      11.29541532       2.88900000       0.15913445      -0.04658915      -0.04572259
Fe      10.23026475       5.23542543       9.14132003       2.82400000       0.10284172      -0.06598360       0.07514039
Fe       6.26025778       8.64370236       7.40117481       2.72100000      -0.18398768      -0.33283711       0.06560989
Fe      11.93059508       8.16822108       5.63487860       2.86100000      -0.00052792       0.11948836       0.08680702
Fe      11.18860545       6.35805510       7.16428632       2.77900000      -0.11678683       0.15918552      -0.29868965
Fe       7.85506418       5.41226964       9.75262346       2.83900000      -0.20600844       0.00837437      -0.13925791
Fe       5.96009202      10.38669676       9.13922037       2.85300000       0.07099018      -0.09360703       0.13463363
Fe       7.38547766       6.86405228      11.95554704       2.97100000       0.16005357       0.02556615      -0.14581005
Fe       7.23427119       8.12351428       9.87834316       2.41300000       0.14412694      -0.17733723      -0.09209254
Fe      12.92552633       8.31919663       7.81839160       2.85500000      -0.17306208      -0.09910575      -0.22654371
Fe       9.44262091       5.00000000      11.69778810       2.87800000      -0.14930362      -0.20492056      -0.19566247
Fe       8.68372568       5.16620964       7.21679971       2.82900000      -0.13698384       0.12004727       0.18636551
Fe      10.02905250      11.33985378       8.83600571       2.78000000      -0.09302182       0.05028868       0.00942781
Fe       6.28258618       6.42668699       8.28257593       2.83400000       0.17276811      -0.20080489      -0.11927135
Fe      11.10857239       7.56027295       9.18703995       2.32100000       0.80467903      -0.47089317      -0.01225620
Fe       5.00000000       8.21403173       9.46197368       2.86500000      -0.37783316       0.03215974       0.28089549
Fe      10.41580143       9.04051267       7.33761891       2.52000000      -0.24616295      -0.20928514       0.03287414
Fe       8.74194078       7.29839688       8.03995492       2.52200000      -0.09251861       0.36247723      -0.05049359
Fe      10.24969563       9.75098821       5.00000000       2.85500000       0.20302401       0.02613290       0.11565221
Fe       7.93337452      10.73383876      10.52458042       2.71400000      -0.05198108       0.07664937      -0.15211637
Fe       6.74110936      10.99169754       6.69868323       2.85100000      -0.02401474       0.02088627       0.05999878
Fe       8.64323019       8.95470723      12.06632995       2.77300000       0.13374850      -0.20049348       0.13171865
39
Lattice="17.966844080000005 0.0 0.0 0.0 16.701822689999997 0.0 0.0 0.0 18.016417719999996" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-0.734286371549284 0.07055300024523967 0.5075573906883016 0.07055300024523967 -0.7701893779840164 0.9098745758228367 0.5075573906883016 0.9098745758228367 -1.8341743579961602" energy=-275.56871798 stress="6.773928578848478e-06 -6.508645716471062e-07 -4.682311489637235e-06 -6.508645716471062e-07 7.105140502122599e-06 -8.393762476252457e-06 -4.682311489637235e-06 -8.393762476252457e-06 1.692060016857787e-05" free_energy=-275.67013812 "energy_our GAP"=-276.28526049675054 "binding_energy_our GAP"=-3.6034662105001507 "energy_GAP Dragoni"=-134926.10690406992 "binding_energy_GAP Dragoni"=1.1429790279012195 "energy_EAM Mendelev"=-127.9032020116756 "binding_energy_EAM Mendelev"=-3.2795692823506566 energy_Finnis-Sinclair=-132.7050895211359 binding_energy_Finnis-Sinclair=-3.402694603106049 pbc="T T T"
Fe      10.05950383       7.37662371      12.90324761       2.89000000       0.03819688      -0.17922310       0.12254906
Fe       8.99998014       9.56167674      13.01641772       2.87300000      -0.00429106       0.26281799      -0.00408560
Fe       7.48863369       7.71446893      12.47231354       2.84500000       0.14577252      -0.15801413      -0.05884019
Fe       6.42786658       5.76352643      11.16958976       2.89400000      -0.02400945      -0.23291488       0.08353816
Fe      11.37960781       9.23220854      11.81011755       2.83300000      -0.06985695       0.26994881      -0.22106074
Fe       7.17224294       9.91650515      11.09345488       2.81200000       0.01452292      -0.07412772       0.06643746
Fe       9.26489381       8.55763438      10.92187824       2.31000000       0.08606262       0.21330364       0.74211452
Fe       9.44090158      10.90211788      10.95589599       2.76700000       0.16610351       0.14881889      -0.28891796
Fe       8.87250159       6.02469006      11.22694586       2.75900000      -0.07769398       0.28561328      -0.16904712
Fe       5.36459185       7.96270951      11.24795310       2.88800000      -0.10076938       0.15798771      -0.09695999
Fe      11.26750458       7.03003342      10.71283180       2.78900000      -0.16002921       0.01937260      -0.02758877
Fe      11.86824031      11.13294783      10.42984344       2.83300000       0.02476241      -0.12164523      -0.04078393
Fe       7.31862605       7.69485801       9.97649244       2.31300000      -0.64649012      -0.14211795       0.42405954
Fe       7.30623628      11.58230899       9.28166009       2.82800000      -0.03362233      -0.05506079       0.08859357
Fe      12.96684408       8.70059701       9.75661214       2.92200000      -0.08437419       0.07616432      -0.14669457
Fe      10.86354608       9.27344736       9.19699943       2.50200000      -0.15291077       0.08015106      -0.14115898
Fe       9.35955674       7.19573135       9.10943161       2.03500000       0.37551656      -1.23782659       0.26871835
Fe       5.46213210       6.58442048       8.95894950       2.83800000       0.04378246       0.29249215      -0.17052385
Fe      10.06589395      11.68811819       8.79404671       2.79500000       0.01548757       0.15411392       0.06350173
Fe       5.75822314       9.26254316       9.16140938       2.76300000       0.03788851       0.08587724      -0.34233856
Fe       7.62030161       5.40974695       8.97205067       2.79300000       0.05895817       0.11588748       0.08682574
Fe       8.44163675       9.70645619       8.67215464       2.51700000       0.28568790      -0.35367448      -0.26172893
Fe      10.20000183       5.00000000       9.39798199       2.89300000      -0.03839552       0.03006709       0.06262622
Fe      11.58853268       6.76443600       8.28978276       2.74200000       0.05205707       0.01475484      -0.05904979
Fe      12.45880782      10.81429405       8.13507014       2.82500000       0.07001488      -0.13533791       0.20096330
Fe       7.39852739       7.72790640       7.52659641       2.50100000       0.11172310       0.18538563       0.00912493
Fe       8.32237406      11.70182269       7.06625163       2.78400000      -0.04716683      -0.11898897       0.21473028
Fe       5.00000000       8.05412537       7.12723676       2.84200000       0.11602952      -0.10384456      -0.03816342
Fe      12.25912380       8.69710553       7.00096116       2.84000000       0.01723499       0.01069205       0.18550532
Fe       9.83400950       8.17739897       7.20160365       2.33200000       0.59278952       0.00514816      -1.24294633
Fe      10.47079964      10.45054145       6.79250949       2.68000000       0.03297668       0.34599730       0.34348447
Fe       9.27640404       5.73247537       7.19006326       2.73900000      -0.03023428       0.03859938      -0.10445542
Fe       6.55400651       5.84086834       6.64518492       2.93500000       0.07232552       0.14499757      -0.03767908
Fe       6.48735706      10.08043162       7.04402704       2.79800000      -0.16206563       0.13617604       0.03082707
Fe      11.16978842       6.58139712       5.86513168       2.85300000      -0.09591000       0.16747612       0.08885296
Fe       8.46413868       9.54933731       5.80829169       2.68600000      -0.45328801       0.09777111       0.12131887
Fe       8.66559529       7.10757876       5.29124217       2.84300000      -0.10479402      -0.04366190       0.08831599
Fe       6.51186837       8.19231702       5.27838803       2.82900000      -0.07454193      -0.20715352       0.08212084
Fe      10.67549891       8.75807172       5.00000000       2.83600000       0.00255037      -0.17602266       0.07781487
40
Lattice="17.163666040000003 0.0 0.0 0.0 17.933108219999998 0.0 0.0 0.0 18.50301659" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-1.437457244835839 0.5296439207617148 0.48649675007467263 0.5296439207617148 -1.4297897534873938 -0.01109791890453519 0.48649675007467263 -0.01109791890453519 -0.20092289232294355" energy=-282.82239344 stress="1.3113560469699747e-05 -4.8318081162203915e-06 -4.438187343196564e-06 -4.8318081162203915e-06 1.3043611876925973e-05 1.0124351953095234e-07 -4.438187343196564e-06 1.0124351953095234e-07 1.83296895103464e-06" free_energy=-282.93788518 "energy_our GAP"=-283.69365370699796 "binding_energy_our GAP"=-3.611570104540471 "energy_GAP Dragoni"=-138386.76676601524 "binding_energy_GAP Dragoni"=1.1175766485439453 "energy_EAM Mendelev"=-131.3006996174564 "binding_energy_EAM Mendelev"=-3.2825174904364096 energy_Finnis-Sinclair=-136.0441198304434 binding_energy_Finnis-Sinclair=-3.401102995761085 pbc="T T T"
Fe       9.58235797       8.22386756      13.50301659       2.82600000      -0.05330231       0.20181335      -0.14084524
Fe       7.61440038      10.08476098      13.14257075       2.92000000       0.22158660      -0.16025376      -0.07578537
Fe      10.28682714      10.41707152      12.92834011       2.83300000      -0.17062588      -0.10756512       0.00474764
Fe       7.46167842       7.27971532      12.79402977       2.83600000       0.06332927       0.25458474       0.08924382
Fe       8.98424034      11.89399248      11.57377506       2.81200000      -0.01629669      -0.26717444       0.09764204
Fe       9.56391760       6.60672245      11.65975410       2.61100000       0.22030231       0.15428029      -0.18642455
Fe       7.82843209       5.00000000      11.22400355       2.87700000      -0.00158706      -0.14829927      -0.05268938
Fe       6.06304811       8.78956256      11.52692584       2.78700000       0.02309413      -0.09202567       0.00605035
Fe       5.68600430       6.22755370      11.32859090       2.86300000      -0.11751752       0.00210075       0.21347239
Fe      11.18550110       8.40255135      11.49599129       2.79000000       0.12470320      -0.00366990       0.14181158
Fe       8.77762389       9.19405421      11.39812929       2.48500000       0.16694029       0.03091341       0.06593998
Fe       6.82459951      11.05901780      10.88321409       2.71600000       0.16540622       0.13534848      -0.11120212
Fe      10.95036614      10.59788555      10.58450353       2.72900000       0.05362200      -0.30818221       0.34312436
Fe       7.69283508       7.21929431      10.40435165       2.29400000      -0.35969687      -0.51271049       0.42703033
Fe      11.41132635       6.31180093      10.24711762       2.83100000      -0.00391302       0.31899037      -0.16016184
Fe       7.79537747      12.93310822       9.59687807       2.87200000       0.01430620       0.01527175      -0.03340945
Fe      10.19819182      12.70811324       9.49995465       2.84900000      -0.06399189      -0.05312649       0.01423978
Fe       9.24510512       5.74305426       9.10537848       2.82400000       0.27631453      -0.19266481      -0.06913811
Fe       8.85728920      10.67458010       9.42690227       2.35900000       0.46271712       1.09010053       0.03065834
Fe       5.00000000      10.08055452       9.48816997       2.88200000      -0.04712436      -0.05578457       0.00778124
Fe       7.21113629       9.19906208       9.37850187       2.05000000      -1.05903899       0.22195767       0.06072590
Fe       6.59098115       5.36202495       9.16805138       2.78400000      -0.06824674      -0.01468782      -0.01073545
Fe       5.34254750       7.59955855       9.33826608       2.74400000       0.43727645       0.03746146      -0.04018984
Fe       9.80791561       8.25016114       9.24232651       2.64600000      -0.05649536       0.09088162       0.05352707
Fe      12.16366604       8.65024120       9.16168026       2.86500000      -0.19641991      -0.10388867       0.10648116
Fe       6.75355509      11.23381503       8.14538863       2.71300000       0.15285281       0.10608773       0.15597658
Fe       7.63051709       7.36224354       8.09510034       2.28600000      -0.40913648      -0.49014344      -0.44356342
Fe      10.92378968      10.68589168       8.19335209       2.73800000      -0.18462677      -0.09026887      -0.38481384
Fe      11.37887196       6.55113669       7.94394646       2.83000000       0.00205229       0.15864637       0.07063050
Fe       8.89571009      12.11563406       7.43668353       2.80300000       0.03136831      -0.24725240      -0.11648028
Fe       9.42255385       6.93046659       6.64654734       2.64500000       0.24265984       0.09489164       0.27392297
Fe       8.66274426       9.44162883       7.29726227       2.49000000       0.07729054       0.07595768      -0.07766579
Fe       7.72286687       5.25894740       7.01913209       2.86800000      -0.00015134      -0.17098513       0.01302045
Fe       5.94170069       9.06037764       7.26386666       2.78600000       0.02346961      -0.12874376      -0.04343201
Fe       5.56719067       6.47213019       7.19176406       2.85900000      -0.16078911       0.07248421      -0.19689220
Fe      11.02990378       8.71717727       6.85326488       2.79600000       0.18151527      -0.25602995       0.01430728
Fe       7.24018246       7.69522687       5.75861678       2.81400000       0.09815467       0.27475481      -0.10028207
Fe       7.41365996      10.54975971       5.74180780       2.91400000       0.22731041      -0.20025476       0.03960955
Fe      10.12840441      10.81729216       5.85647830       2.82700000      -0.17229142       0.06806053      -0.13831067
Fe       9.26323124       8.76513432       5.00000000       2.81600000      -0.12502035       0.19912414       0.15207831
41
Lattice="17.917451430000003 0.0 0.0 0.0 18.042771110000004 0.0 0.0 0.0 17.460361829999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-5.756523760855225 -1.2795991846716739 -0.10867223148265295 -1.2795991846716739 -3.899417882897496 0.10222374031020064 -0.10867223148265295 0.10222374031020064 -2.7228817604494813" energy=-290.17729393 stress="6.211389475294484e-05 1.3807098239240517e-05 1.1725923194796879e-06 1.3807098239240517e-05 4.2075398632604986e-05 -1.1030119757443412e-06 1.1725923194796879e-06 -1.1030119757443412e-06 2.9380368798850474e-05" free_energy=-290.26830968 "energy_our GAP"=-291.13913780126677 "binding_energy_our GAP"=-3.620183342384223 "energy_GAP Dragoni"=-141846.3185291263 "binding_energy_GAP Dragoni"=1.120440210479046 "energy_EAM Mendelev"=-134.6916618854993 "binding_energy_EAM Mendelev"=-3.2851624850121777 energy_Finnis-Sinclair=-139.1733097029544 binding_energy_Finnis-Sinclair=-3.394470968364742 pbc="T T T"
Fe       6.86736749       8.98930057      12.33803362       2.78300000       0.26332860       0.13392364      -0.04624255
Fe       8.67392822       7.40845685      12.08184648       2.72700000       0.02993087      -0.12386435       0.18593582
Fe      10.42306557       5.81622249      11.44162279       2.81000000      -0.14532297       0.02465505      -0.06222279
Fe       8.87580060      12.00996376      10.56165890       2.70800000      -0.48334335      -0.09804071       0.15759091
Fe       9.04079270      10.15987645      12.46036183       2.85000000      -0.09522939      -0.10064290      -0.06430091
Fe      10.78287544       8.33458848      11.53536971       2.71100000      -0.39596596      -0.23336381       0.21702418
Fe      10.95251851      12.78706634       9.52699514       2.84200000       0.02479316       0.13096623       0.00471473
Fe       6.74998961       7.10201674      10.71704152       2.64300000       0.32980476       0.02749509       0.33109267
Fe       5.66965458       9.18584201      10.15387228       2.64900000       0.13781580       0.35997778       0.25764221
Fe       6.77377015      11.06200275      11.10890930       2.72500000      -0.10113092       0.14289222       0.09957990
Fe       8.50624509       9.30169196      10.33845789       2.50500000      -0.14592411      -0.02992083       0.15638346
Fe      12.84061289       9.14660835      10.48740868       2.84000000       0.11485191      -0.04639089       0.05641410
Fe      10.87614710      10.66846347      10.88108416       2.70300000      -0.03449803      -0.01546414      -0.06229408
Fe       8.18216683       5.13047674      10.78144482       2.79600000       0.31591521       0.08583553      -0.07397956
Fe       5.00000000      11.28910916       9.10666272       2.79000000       0.24386750       0.15026632      -0.04852110
Fe      10.77826682       8.83987247       9.18231778       2.28800000       0.58221311      -0.10379854       0.00874361
Fe       9.97671792       5.00000000       9.00243271       2.88600000      -0.25752038       0.36162000       0.09661455
Fe       7.09685335       5.66926472       8.73527416       2.80500000       0.20363202      -0.03352002      -0.27042841
Fe       6.73005373      12.93442590       9.54989336       2.80900000      -0.05621592      -0.12101893      -0.05475455
Fe       5.05909908       7.14586573       8.96186629       2.83500000       0.07805514      -0.01465727      -0.24582666
Fe      11.96666292       6.84368920       9.97370236       2.83600000      -0.21689402      -0.12900950      -0.23962700
Fe       7.35512972      10.66734365       8.67279430       2.45800000      -0.27501302      -0.03530185      -0.20106691
Fe       9.75000058      10.82455087       8.65620583       2.28900000       0.26917701       0.51079180      -0.15212691
Fe       9.05387308       8.80881061       7.43358297       2.34700000       0.37833330       0.09017553      -0.45543837
Fe       9.21426466       7.07442900       9.62983615       2.45900000      -0.13742711      -0.28314196      -0.10842346
Fe       8.74743112       6.41021961       7.11230390       2.71500000       0.15016031      -0.06051526       0.02205713
Fe      12.26690253      10.83975964       8.79623073       2.75400000       0.06431182       0.00216139      -0.09177273
Fe       8.75254561      13.04277111       8.32838053       2.83800000      -0.17918468      -0.19800866      -0.22198100
Fe       7.21113793       8.15923120       8.56962955       2.28300000      -0.41294510      -0.30849705      -0.35585574
Fe       5.18278471       9.35251058       7.73614530       2.80600000       0.18621501       0.08188653      -0.30412098
Fe      12.91745143       8.56141233       8.08646324       2.90500000       0.09882150      -0.04859685       0.15935336
Fe      11.08565744       6.93718147       7.73567778       2.66400000      -0.24637073       0.41358020      -0.11772475
Fe       7.08541624       9.62171368       6.24609893       2.71300000       0.01131712       0.14574701      -0.01252170
Fe      11.04036667      12.19000871       7.12828423       2.90500000      -0.01694803       0.15636507       0.10257477
Fe       8.14994608       7.69524214       5.04953572       2.84000000      -0.04736969       0.10779344       0.49161294
Fe       8.76231873      11.42601997       6.54413976       2.66000000       0.22023344      -0.45109608       0.09344659
Fe       6.33691498      12.00410531       7.10120407       2.88700000       0.11429603      -0.30066000       0.30615072
Fe       6.37332679       7.20639504       6.64640292       2.88500000       0.03842879       0.10609865       0.34694410
Fe      11.15465396       9.72624487       6.76710339       2.70000000      -0.27908135      -0.18621850      -0.15017676
Fe      10.48685481       7.65947259       5.55734510       2.87500000      -0.11218058      -0.15444883       0.14417183
Fe       9.39959445       9.73991384       5.00000000       2.87900000      -0.21693705       0.04394543       0.10135936
42
Lattice="17.255206509999997 0.0 0.0 0.0 18.309540979999994 0.0 0.0 0.0 17.993999699999996" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-0.3693494176200462 -1.2712019684967502 0.7243629435134294 -1.2712019684967502 -4.508363115589128 2.0441570727041016 0.7243629435134294 2.0441570727041016 -1.6641904076188823" energy=-297.75001687 stress="3.359398664369776e-06 1.1562152236842827e-05 -6.588405961590724e-06 1.1562152236842827e-05 4.1005585243901224e-05 -1.859252570114647e-05 -6.588405961590724e-06 -1.859252570114647e-05 1.5136558407581028e-05" free_energy=-297.85617514 "energy_our GAP"=-298.37867299449437 "binding_energy_our GAP"=-3.6234828807820545 "energy_GAP Dragoni"=-145306.47401156233 "binding_energy_GAP Dragoni"=1.1087931426791329 "energy_EAM Mendelev"=-137.9386825266272 "binding_energy_EAM Mendelev"=-3.284254345872076 energy_Finnis-Sinclair=-142.4310894846447 binding_energy_Finnis-Sinclair=-3.3912164163010643 pbc="T T T"
Fe       8.39306231       7.02263661      12.99399970       2.90100000       0.12633913      -0.05005623      -0.19360423
Fe       7.11671968       8.76860587      11.94917106       2.68400000      -0.05202847      -0.08996102       0.15143433
Fe       8.41432575      10.75674775      12.07508088       2.82700000      -0.16433181       0.19271056       0.02263835
Fe       9.85421860       8.72712477      11.82862367       2.76700000       0.13442977       0.16194983      -0.03736446
Fe       6.11116053       6.57628602      11.53959968       2.88600000       0.24237472       0.04979272      -0.00066901
Fe       8.06346270       5.00000000      11.65278303       2.86500000      -0.11379918      -0.12307338       0.06478922
Fe      10.23542850       6.16311345      11.58703607       2.79500000      -0.03397160       0.23599895       0.25506415
Fe      11.99889676       7.75130055      11.05368532       2.85100000       0.17143007      -0.07143241      -0.13564936
Fe      10.36590737      11.39504532      10.82347650       2.85600000      -0.05509225      -0.09665198       0.13477219
Fe       8.18282389       7.18847164      10.55397951       2.21500000      -0.58583267      -0.47975293       0.40779450
Fe       6.33299762      10.44881658      10.39190580       2.79300000       0.03697187       0.33560365      -0.14233427
Fe       8.10952598      11.98696592       9.95008623       2.65700000      -0.15476720       0.09135422      -0.03908348
Fe       8.61662310       9.47631311       9.95192532       2.35400000       0.22435647      -0.06927248       0.05467826
Fe      11.39074398       9.66170457       9.61520385       2.59400000      -0.15847553      -0.02646737      -0.10424594
Fe      11.72622341       5.77311367       9.63698103       2.85800000       0.20940296      -0.04068113      -0.10073704
Fe       6.14812289       8.13456755       9.50447117       2.69000000       0.10918598       0.20578233      -0.10689846
Fe      10.12730287       7.61945743       9.50293596       2.27700000       0.78498178      -0.33151358       0.08435623
Fe       6.87143435       5.45497198       9.50614582       2.69500000      -0.31015763       0.21014850      -0.07483977
Fe       9.28376765       5.26777162       9.48621302       2.68300000      -0.04068709      -0.04518098      -0.08823217
Fe      10.06899659      13.30954098       9.24413644       2.85300000      -0.01503136      -0.05939006       0.10490034
Fe      12.01276687      11.92028385       8.76783389       2.86500000      -0.26640161      -0.14347839       0.27388084
Fe       9.75881741      10.99140221       8.43265149       2.28200000       0.28678234       0.37326701       0.09742273
Fe       6.10887204      12.19333678       8.50060535       2.81600000       0.04706610      -0.11663430      -0.04664090
Fe       5.00000000      10.07790035       8.41885281       2.81600000       0.07622169       0.09751013       0.05990976
Fe      12.25520651       7.86194740       8.31985470       2.81700000      -0.22581229       0.05488370      -0.14978849
Fe       8.02652259       7.38291824       8.00744475       2.59900000      -0.19750971       0.14823314       0.02757108
Fe       7.50245828      10.09405005       8.03870008       2.47600000      -0.07707148      -0.01486871      -0.22465210
Fe       5.67443419       6.42882983       7.76462869       2.82400000       0.05121688       0.04915127      -0.23657036
Fe      10.43823052       6.17297716       7.57485619       2.69600000       0.15694934       0.24604020      -0.28695069
Fe       9.82693758       8.79264664       7.41327051       2.46500000       0.37928939       0.34981284      -0.08751952
Fe       8.26906828      12.76145184       7.63380839       2.80800000      -0.23326417      -0.02873193      -0.33426530
Fe       8.06083051       5.09433678       7.31188183       2.86400000      -0.03922982       0.24846871      -0.19706609
Fe      11.60427595      10.26427523       6.90435195       2.80700000      -0.06073656      -0.13542710       0.00367950
Fe       5.92169604       8.61795161       6.84401647       2.71200000      -0.11980672      -0.23890500       0.11116642
Fe      10.73063249      12.66909640       6.89951552       2.88000000      -0.02392800      -0.21998502       0.14356186
Fe       6.51972862      11.19583327       6.29475583       2.89300000      -0.13905901      -0.23983654       0.02198749
Fe       9.05905078      11.05473311       6.12648020       2.63600000       0.28028723      -0.19861277       0.09279241
Fe      11.69295085       7.69521251       6.03701072       2.82600000      -0.11821437       0.10598282       0.01513727
Fe       6.98696277       6.61301857       5.76372064       2.78500000       0.02897084       0.03722468       0.23708711
Fe       7.96772397       8.94662164       5.69340795       2.70700000      -0.09325317      -0.09493470       0.14984229
Fe       9.35574378       7.01032255       5.67330157       2.74500000      -0.14289437      -0.17413754       0.00141689
Fe      10.30203516       9.34194235       5.00000000       2.82200000       0.07509950      -0.10492970       0.07122841
43
Lattice="18.014840620000005 0.0 0.0 0.0 17.043872479999997 0.0 0.0 0.0 18.58737997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-4.909972523858874 -2.30879601337096 -2.564945570688044 -2.30879601337096 -3.2334534253582983 -1.7893679005753922 -2.564945570688044 -1.7893679005753922 -8.379445801032329" energy=-304.92393867 stress="0.00021317831977192211 0.0001002419570445401 0.00011136330894087654 0.0001002419570445401 0.00014038819258746233 7.768973057280552e-05 0.00011136330894087654 7.768973057280552e-05 0.00036381388445735083" free_energy=-305.02950298 "energy_our GAP"=-305.5792100760194 "binding_energy_our GAP"=-3.6257220194473687 "energy_GAP Dragoni"=-148765.28326874285 "binding_energy_GAP Dragoni"=1.1289953630448508 "energy_EAM Mendelev"=-141.2427736250392 "binding_energy_EAM Mendelev"=-3.2847156656985863 energy_Finnis-Sinclair=-145.7415876518728 binding_energy_Finnis-Sinclair=-3.389339247717972 pbc="T T T"
Fe       9.20890187       9.52278785       5.00000000       2.83600000      -0.01504992       0.11808031       0.02256207
Fe       8.18776829       6.70311260      12.79348444       2.70100000       0.01939923      -0.15858463      -0.04401927
Fe      10.47248907       6.25112646      13.26052814       2.83600000      -0.18163216       0.20209197      -0.36138278
Fe       6.78198889       5.08970155      11.00794619       2.91000000       0.34838106       0.20290329      -0.15003826
Fe       5.89898203       8.89317555      10.54584599       2.71500000      -0.12422224       0.46649585      -0.09886129
Fe       6.50994486      10.54404542       8.34574335       2.85500000       0.31404869       0.10985929       0.17058849
Fe      10.36217694       7.16294406       9.20476993       2.56400000       0.32398750      -0.10982830      -0.13460289
Fe       7.68027871       7.11830014      10.27489270       2.53500000      -0.13789484      -0.50433913       0.19588778
Fe       9.68272152       8.82890296      13.58737997       2.89900000       0.09104562      -0.15229335      -0.41057436
Fe       8.25490085       9.24020677       9.33603095       2.53600000      -0.27822342      -0.09135733       0.08989560
Fe      11.40828204       9.89417009       5.91281011       2.83300000       0.13048374      -0.20024919       0.13447979
Fe      11.63969510       6.22842225      11.13855496       2.72800000       0.19461937      -0.22150598       0.27144896
Fe      13.01484062       6.67027214       9.16188881       2.82900000      -0.29070997      -0.08861187      -0.19661397
Fe      12.42765645       8.44672942      10.65420175       2.56900000      -0.33072463      -0.37066985      -0.22010572
Fe      10.03396120       8.57810278       7.24054108       2.53500000      -0.32501589       0.09081270      -0.07457177
Fe       8.44390798       7.20648676       5.43160383       2.68200000       0.29115527       0.06822032       0.04955362
Fe       9.19496146      10.63297012      11.52708757       2.65900000      -0.11679667      -0.11848635      -0.06640475
Fe       7.65159670       8.94959822      12.14238505       2.65800000      -0.35858737       0.16373396      -0.28361510
Fe      10.98432199      12.04387248      10.40780408       2.85400000      -0.12055817      -0.19177947      -0.13377662
Fe       9.34766431       5.44687305      11.07948125       2.72200000       0.20815634      -0.00500064       0.23336506
Fe      10.76195805       7.62570570       5.06860117       2.83800000       0.06350201      -0.07690392       0.10836917
Fe       7.73626375       5.03163667       6.49202162       2.87800000       0.10575868       0.05626462       0.05019252
Fe       9.00843812      10.76169399       7.08889574       2.77000000       0.10259748       0.15443375       0.09282268
Fe      11.25247746      11.17729466       8.01939532       2.76900000      -0.40880194      -0.06708081       0.10629514
Fe      11.43719975      10.19153768      12.01460365       2.78300000       0.25790614      -0.14389489       0.06823072
Fe       8.87026695      11.64456922       9.30506490       2.74400000       0.17819157       0.08803068      -0.16064360
Fe       8.19668378       7.15785080       7.91719390       2.40100000      -0.49356012      -0.56457850      -0.63593051
Fe      12.31948401       8.89713656       8.18602575       2.71200000       0.24545505      -0.10638137       0.07528386
Fe      11.93480407       8.04374785      13.01958336       2.79800000      -0.26230268      -0.02167972      -0.14170014
Fe      12.04288962       6.85258532       6.99007359       2.78900000      -0.01322636       0.23645731       0.13648978
Fe       5.90363218       7.06841528      12.21182076       2.82300000       0.23737685       0.07221969      -0.18286189
Fe       9.86762130       8.02063826      11.38560797       2.52400000       0.05378662       0.31763860       0.40389160
Fe       7.41575573       9.03683589       6.62646983       2.63200000       0.20380730       0.13888533       0.21562432
Fe       5.00000000       6.63660109      10.06356753       2.86700000       0.22211473      -0.08494816       0.10978964
Fe      12.86860273      10.65443750       9.85078771       2.85900000      -0.19721706      -0.00454916       0.03433426
Fe       6.40590443       5.56564713       8.48406400       2.71200000      -0.22099192       0.21528110       0.22236032
Fe       9.95004657       5.87586365       6.83136723       2.63800000       0.41754827       0.19174788      -0.05375123
Fe       5.99168483       8.06321735       8.35661893       2.62400000      -0.04773266      -0.00538981       0.29976081
Fe       6.19061937       6.85916479       6.30284349       2.86600000      -0.05553882      -0.06693676       0.17266393
Fe      11.22340778       5.00000000       8.79985517       2.84600000      -0.08972060       0.20341824       0.26211798
Fe       8.74286880       5.00023357       8.83203963       2.71200000      -0.10285283      -0.03476278       0.13446433
Fe      10.53292785       9.64662503       9.70182353       2.41200000       0.24377465       0.64611464      -0.51148750
Fe       6.96373419      11.05257605      10.66342503       2.80600000      -0.08173590      -0.35287756       0.20046925
44
Lattice="18.388308879999997 0.0 0.0 0.0 17.858454169999995 0.0 0.0 0.0 17.49957925" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="0.5460899026928544 -0.5158726742143158 0.9630020284376749 -0.5158726742143158 -3.4553679671304875 0.06919203976173786 0.9630020284376749 0.06919203976173786 -3.0577761778159744" energy=-312.77725151 stress="-4.9677107359273736e-06 4.692828432514349e-06 -8.760307582688204e-06 4.692828432514349e-06 3.143304511262533e-05 -6.294312293088231e-07 -8.760307582688204e-06 -6.294312293088231e-07 2.7816202921340243e-05" free_energy=-312.89396411 "energy_our GAP"=-313.5130071796647 "binding_energy_our GAP"=-3.6445243795851745 "energy_GAP Dragoni"=-152226.0592083871 "binding_energy_GAP Dragoni"=1.1035819719454594 "energy_EAM Mendelev"=-145.0629556038701 "binding_energy_EAM Mendelev"=-3.2968853546334116 energy_Finnis-Sinclair=-150.2307704384855 binding_energy_Finnis-Sinclair=-3.4143356917837617 pbc="T T T"
Fe       7.96372033       8.40053683      12.44406675       2.78300000      -0.13755726       0.18722139      -0.05330091
Fe       9.94293662       6.94132341      12.39657737       2.82400000      -0.07632597      -0.18568647      -0.06576094
Fe      10.52555300       9.29535800      12.49957925       2.76800000      -0.06373480       0.17713124      -0.01964820
Fe       6.36852933      10.15848339      12.07985622       2.84300000      -0.05735519      -0.25063562      -0.02362625
Fe      10.91166795      11.67867506      11.93063983       2.84400000       0.10425175       0.10633895      -0.21775112
Fe      12.66461756      10.07045647      11.69317017       2.84700000       0.19404499       0.06714452      -0.29324216
Fe       8.72744829      10.61067549      11.50974952       2.57400000       0.00467331      -0.01251360      -0.02130660
Fe       5.51228249       7.86941965      10.97595179       2.90200000       0.02525686      -0.02206806       0.19150178
Fe       7.81821053       6.62346232      10.85691791       2.68800000       0.05083289       0.02040342       0.16653261
Fe      11.82542607       7.83693709      10.95380281       2.72200000      -0.03109824       0.10729622      -0.10956785
Fe       6.96738434      11.79786927      10.31315397       2.76800000       0.03415545      -0.08989839       0.16592954
Fe       5.00000000      10.41033814      10.13749197       2.84700000      -0.12694085      -0.31288066      -0.10332822
Fe      10.26367288       6.05873637      10.16777923       2.69400000      -0.15654237      -0.00425871      -0.08199024
Fe       9.45087093       8.44589372      10.50176507       2.37200000       0.41888142       0.20979730       0.01150161
Fe       7.09269532       9.06050576       9.95957646       2.48700000       0.43339856       0.12739120      -0.05974491
Fe       9.57052125      12.54746397      10.13808486       2.78400000       0.10935964      -0.11110118       0.17364413
Fe      12.36277853      11.87166028       9.67551788       2.90200000      -0.06883980       0.18316263       0.05252854
Fe      13.16705377       9.22206159       9.49671802       2.74100000       0.28159971      -0.11230760       0.03148163
Fe      10.91470015      10.20190104       9.91901873       2.48700000      -0.42447814      -0.19092595      -0.02113932
Fe      12.47300914       6.14495486       8.91955170       2.88600000       0.37917643      -0.16689000       0.20784364
Fe       8.14906223       5.00000000       9.10558511       2.82400000       0.00122609      -0.14536896       0.13800809
Fe       8.61933016      10.59117278       9.01659489       2.37000000      -0.43029530      -0.14731281       0.08783570
Fe       6.38345568       6.75916683       8.84204947       2.66700000       0.00974759       0.45480180       0.04439514
Fe      11.24093333       7.93346049       8.47726264       2.49200000      -0.41570738       0.25448560      -0.17312299
Fe       5.19118233       8.78382565       8.37401764       2.74100000      -0.25303180       0.03840633      -0.16053813
Fe      13.38830888       8.13474454       7.34257807       2.84000000       0.12778149      -0.08651608       0.20565301
Fe       6.32888719      10.89696731       8.08015114       2.72100000       0.04205647      -0.14150215       0.05792077
Fe       8.80027510       7.34896544       8.63901819       2.38100000      -0.30750058      -0.04525983      -0.20828839
Fe       7.91342443      12.85845417       8.34537159       2.82500000       0.11706970       0.03932772      -0.16890586
Fe      10.18109599       5.47764239       7.82751961       2.76400000       0.16339932       0.18177783      -0.07225311
Fe      10.37550680      11.97667920       7.96451722       2.68800000      -0.09568809       0.12360662       0.06710169
Fe       7.48485767       8.76560574       7.29946967       2.49100000       0.40133801      -0.20360656       0.24924392
Fe      12.22422273      10.36416010       7.61404109       2.66700000      -0.08950266      -0.16935813       0.42093661
Fe       9.87049510       9.54780904       7.45394949       2.38100000       0.34978853      -0.11426575      -0.04568378
Fe      11.93386535       6.42809625       6.49544160       2.85100000      -0.18154483      -0.07739746      -0.00362166
Fe       5.67709956       7.34408439       6.48788673       2.84000000      -0.16282973       0.20107681      -0.02268786
Fe       7.68583477       6.03322210       6.92108540       2.77700000       0.06229936       0.06033977      -0.19727969
Fe       8.29098157      11.24654663       6.58094988       2.69300000       0.16861643      -0.04922884      -0.00471151
Fe       6.46369513       9.77232867       5.60882180       2.88600000      -0.36889382       0.19313278      -0.14441848
Fe      11.56342789       8.80297221       5.87162475       2.77700000      -0.01927044      -0.21321701      -0.03950239
Fe       9.64266397       7.35258039       6.29220558       2.58700000      -0.01006655       0.03474355       0.04868942
Fe      10.74052508      11.11907602       5.74142421       2.82400000      -0.01396399       0.18414029      -0.07263813
Fe       7.53972155       7.60079298       5.00000000       2.84900000       0.18805963       0.06398840      -0.02659044
Fe       9.04000182       9.46547476       5.13712604       2.76400000      -0.17584585      -0.16351451       0.08990131
45
Lattice="18.2373761 0.0 0.0 0.0 18.75585625 0.0 0.0 0.0 17.20714604999999" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-1.623988999138514 -1.5600307817959018 0.16228511295679526 -1.5600307817959018 -3.8248432138895296 -0.10815097176251479 0.16228511295679526 -0.10815097176251479 0.06247262109558766" energy=-319.73319024 stress="6.990107616479833e-05 6.7148133734645e-05 -6.985209904268752e-06 6.7148133734645e-05 0.00016463206151909419 4.655123475884888e-06 -6.985209904268752e-06 4.655123475884888e-06 -2.6889981691586544e-06" free_energy=-319.84468105 "energy_our GAP"=-320.8773862955868 "binding_energy_our GAP"=-3.6498373462118954 "energy_GAP Dragoni"=-155687.0716778428 "binding_energy_GAP Dragoni"=1.0740418468631105 "energy_EAM Mendelev"=-148.5949856070908 "binding_energy_EAM Mendelev"=-3.3021107912686842 energy_Finnis-Sinclair=-153.8689270090161 binding_energy_Finnis-Sinclair=-3.4193094890892466 pbc="T T T"
Fe       8.80187172       6.01480900       9.94623379       2.72300000      -0.00705440       0.03024376      -0.13680438
Fe       6.03400537      10.94623578       6.21433865       2.75900000      -0.17215452      -0.19788310       0.16145954
Fe      10.77038324      10.02836292      12.20714605       2.85900000       0.05863593       0.02397995       0.13716417
Fe      11.97658432      11.37589588      10.42575561       2.81800000       0.01375762       0.22749862      -0.17487868
Fe       9.66292206      11.82997716      10.90585056       2.67500000       0.08107634       0.03453773       0.03865493
Fe       8.50872771       8.37960928       9.53152931       2.14500000      -0.39528492      -0.41196034       0.70256672
Fe      13.23737610       7.39563666       8.98011710       2.78200000      -0.09405133      -0.07290927       0.22129121
Fe       7.35842610       5.00000000       8.21394639       2.83100000       0.14360517       0.06195080       0.00999295
Fe      12.20975642       8.60772360      10.80782168       2.77100000      -0.00522164      -0.49748631      -0.01675443
Fe       6.44521831       7.11378822       9.13802649       2.70800000       0.16628278      -0.05875891      -0.17099379
Fe       8.05167211      11.70638992       7.29982014       2.23300000      -0.27082277      -0.28670815      -0.42247033
Fe      10.40344927      11.59954361       8.23709702       2.47700000       0.28309545       0.19757235       0.19805894
Fe       9.92649766      11.77959269       5.70907483       2.68400000       0.26689677      -0.45311827      -0.15735928
Fe       7.18013034      11.60924599      11.05350551       2.86400000      -0.31012538       0.19630486       0.15206932
Fe      10.77377273       7.55124392       8.70572315       2.53100000       0.03285897       0.02263292      -0.10421528
Fe      12.86090551      12.05082140       8.25707799       2.81400000      -0.19482200       0.07164760       0.01814876
Fe      10.34002586       9.71089462       9.80560235       2.27900000       0.42630011       0.33931445       0.77739923
Fe      12.31074125       8.23125032       6.76636206       2.78900000      -0.21975034       0.03602675      -0.46351762
Fe       9.97260817       5.13283051       8.02874023       2.76800000       0.16091249       0.29191853      -0.08134016
Fe       5.00000000       8.75533935       7.89375188       2.94100000      -0.03595839       0.24388443      -0.11042782
Fe       5.95811574      11.16629526       8.63492834       2.88600000       0.21660666      -0.10059171       0.04299244
Fe      12.15771782       5.89048874       7.46945198       2.82600000       0.06984418      -0.01713477       0.17728146
Fe       7.39320692       7.39488610      11.42402089       2.87900000       0.00199747       0.07513905       0.12441283
Fe       6.33448988       9.35010301      10.15034795       2.75000000      -0.13760763       0.03889611      -0.03718835
Fe       7.71120327      12.54949445       5.22652219       2.84500000       0.16185015       0.11249394      -0.21831755
Fe      11.58212219       5.97463803      10.15464468       2.91300000      -0.16674786       0.08273335      -0.20300686
Fe       6.31642714       6.72139073       6.74773632       2.79300000       0.03121731       0.25523358       0.07499189
Fe      10.92487879      13.58891122       9.32083164       2.91200000      -0.07565515      -0.46006312      -0.41945825
Fe       8.19326078      10.10677011       5.31204507       2.68900000      -0.50335042       0.11126418      -0.06992633
Fe       9.28820751      13.75585625       7.07827831       2.82800000       0.01067260      -0.00007512       0.31453314
Fe       8.26508055      10.65147750       9.26080542       2.12700000      -0.27721336       0.36695706       0.27131516
Fe       8.46757212      13.12252280       9.29161853       2.81300000       0.06018189      -0.07831689      -0.11180242
Fe       7.20733324       9.16571173       7.51864663       2.53500000       0.20410120       0.19015424      -0.30931159
Fe      12.37235551       9.69190033       8.61883530       2.52200000      -0.17012882       0.08880584      -0.27951741
Fe      11.90650796      10.64653232       6.42186123       2.75900000       0.19001346       0.27997165      -0.17164719
Fe       8.17476686       7.71132285       5.43978003       2.71000000      -0.02148063       0.34788909      -0.14373662
Fe       9.78630015       9.38318540       7.24549741       2.60500000      -0.34186915       0.09095500       0.46078232
Fe      10.04395800       7.66685152      11.30870261       2.74700000       0.17250353       0.05937800       0.07697339
Fe       5.94255056       8.71397314       5.42831780       2.82700000       0.05882246      -0.03211669       0.10295039
Fe      11.54070822      13.30490044       6.75218249       2.83600000       0.03870853      -0.17434934       0.24822214
Fe       8.44909570       9.64538823      11.66566850       2.71100000       0.20867617       0.00668454      -0.38953569
Fe       8.55220230       7.12273806       7.70240165       2.25300000      -0.01055807      -1.06427848      -0.43763126
Fe       8.46267807       5.32213136       6.08831591       2.84300000       0.02973133       0.10182577       0.01214270
Fe      10.47246747       9.17086017       5.00000000       2.80000000       0.08742822       0.21830033      -0.04557001
Fe      10.39088717       6.95921138       6.11666933       2.71500000       0.23408000      -0.29844401       0.35200763
46
Lattice="17.857291850000003 0.0 0.0 0.0 18.270827620000002 0.0 0.0 0.0 18.18963101" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-2.273672662013507 -3.1406064755422802 0.961709322941952 -3.1406064755422802 -4.588032924151678 -1.7783185342121697 0.961709322941952 -1.7783185342121697 -2.7243934001549097" energy=-327.1568447 stress="8.98988526796009e-05 0.00012417659040653005 -3.8025071149509064e-05 0.00012417659040653005 0.00018140645433639823 7.031302200861574e-05 -3.8025071149509064e-05 7.031302200861574e-05 0.00010771992161127909" free_energy=-327.2943266 "energy_our GAP"=-328.14085260216325 "binding_energy_our GAP"=-3.6527255575647226 "energy_GAP Dragoni"=-159146.6865900262 "binding_energy_GAP Dragoni"=1.0761677548775879 "energy_EAM Mendelev"=-152.1795502083513 "binding_energy_EAM Mendelev"=-3.3082510914858974 energy_Finnis-Sinclair=-157.2269659936636 binding_energy_Finnis-Sinclair=-3.417977521601383 pbc="T T T"
Fe       8.49512563      11.12121828       8.89123489       2.55900000      -0.03599333       0.01527951      -0.36640875
Fe       8.92368330      13.27082762       8.11876004       2.91900000      -0.22338786      -0.36828711      -0.14149564
Fe       6.92503613       6.73243550      10.75689929       2.67200000       0.26471860      -0.22662037       0.03315893
Fe       8.85161256       7.18605717      12.05312645       2.66200000      -0.37948953       0.02690098       0.01334256
Fe       8.86573990       5.03666221      10.91763187       2.76600000      -0.04273936      -0.17227668      -0.03655651
Fe       9.26657300       7.02041458       9.44070457       2.44000000       0.11711866      -0.11110006      -0.51034410
Fe       8.58040023       5.99323311       7.13922526       2.59000000       0.02277372      -0.02309619      -0.07253801
Fe      10.93641193       7.81901727      13.18963101       2.83500000       0.08541825      -0.09665119      -0.01952496
Fe      10.99097785      12.06062784       8.93658693       2.59800000       0.18633766      -0.32834064       0.08303150
Fe      12.05427684      12.02417113      11.13574811       2.88300000      -0.27382129      -0.02821305       0.05535196
Fe      12.46662936       9.86715501       9.89822698       2.71300000      -0.09096574      -0.10390817      -0.11751153
Fe       7.40299834       5.06258224       9.01584686       2.73600000       0.40151073      -0.10636234       0.10888824
Fe      12.80940156       8.45243806       7.70325831       2.85300000      -0.04039123       0.00997694       0.10941799
Fe      12.85729185       8.03435823      11.52791856       2.91000000      -0.13366450      -0.20535882       0.15124794
Fe       6.14939584       5.58733932       6.96284708       2.85800000      -0.20974895       0.05577310       0.01431713
Fe       8.83082350       9.61798487       5.00000000       2.80900000      -0.02796583      -0.08189009       0.00417654
Fe       5.45749547       8.45329350       9.88221352       2.80400000      -0.02204164       0.21772225      -0.14671335
Fe      10.08690961      10.62926936      10.60734846       2.23300000       0.19138204       0.61235921       0.43144151
Fe       7.12520420       7.59261479       5.95377839       2.57800000      -0.24910120       0.07316555       0.09633558
Fe      10.54769880       9.34233731       8.54764292       2.50900000       0.47053961       0.04687561       0.55142982
Fe       6.34993241      12.15106363       8.09393127       2.84100000      -0.02299548      -0.06243571       0.22662289
Fe      10.97184393       6.10899342      11.39440865       2.80600000       0.02750312      -0.12958791      -0.19450161
Fe       5.00000000       7.77477619       7.30868153       2.90100000       0.31534928       0.12911514      -0.01746732
Fe       9.43140615       7.29216433       5.25557280       2.81000000       0.14328356       0.13099740       0.12795973
Fe       8.01139083      11.37567066      11.58473410       2.71700000      -0.32176478      -0.07296289      -0.19107392
Fe      11.69684306       9.98531959      12.40456506       2.67500000      -0.05319556      -0.00741874      -0.06067434
Fe      11.03179766       9.04399277       6.11217169       2.69100000       0.07133247       0.09464734      -0.16511284
Fe      10.53686754       8.44559990      10.84513433       2.27500000       0.22102294      -0.31432754       0.66844327
Fe       8.70638572       8.85695866       7.26301971       2.57700000      -0.27794501      -0.03349847      -0.18200099
Fe       7.87024709      11.40592346       6.44396234       2.67800000       0.04014677      -0.02589182       0.09050527
Fe      10.12482818      11.80218599      12.78163435       2.83800000       0.02098263       0.07883559       0.02313405
Fe       7.12640234       7.42350492       8.44198449       2.31100000      -0.53264760      -0.02316349      -0.10509648
Fe       6.44196907       9.70526031       7.93501001       2.47000000       0.21486447       0.06000251       0.17192212
Fe      11.89536309       7.11832369       9.45909546       2.65300000       0.28556646       0.21384786      -0.34036191
Fe      10.17272497       5.00000000       8.82529977       2.86200000       0.03457320       0.14554866       0.27913954
Fe       6.77132104       8.89617506      12.04090814       2.83400000      -0.07152965       0.23056821      -0.14843382
Fe       8.10466412       9.06198471      10.11351528       2.48000000       0.17978329      -0.08176016      -0.19798201
Fe      10.75844980       6.98242176       7.31492202       2.66800000      -0.04004586       0.41901191       0.16496272
Fe       7.32974515      13.16557206       9.99926089       2.81900000       0.14004845      -0.26387452      -0.10380602
Fe       9.13187255       9.50554932      12.62006055       2.70600000       0.27867967       0.04042816       0.13829386
Fe       6.42506925       9.74874354       5.58571715       2.79600000       0.03913026       0.22221023       0.02992994
Fe       9.61791010      13.00400025      10.67826471       2.80500000       0.03754450       0.11155530      -0.34643172
Fe       5.14266657       6.11344091       9.11328125       2.85100000       0.02241431       0.06235697       0.04559274
Fe      10.17842948      11.15578493       6.83388194       2.67400000      -0.29818330      -0.14075819      -0.00704682
Fe       6.24725748      10.76327029      10.15295712       2.76700000      -0.20791190       0.21448402       0.05344073
Fe      12.48663229      10.78062975       7.57725028       2.86100000      -0.25649504      -0.20387831      -0.20100390
47
Lattice="18.44178367 0.0 0.0 0.0 18.86837938 0.0 0.0 0.0 18.249765630000002" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="0.8079271520825666 0.7610348212326207 -0.2594727822990894 0.7610348212326207 1.8018834046387486 -0.9489208127695886 -0.2594727822990894 -0.9489208127695886 -1.7712987760052499" energy=-334.5087368 stress="-7.134038689375438e-06 -6.719976973964343e-06 2.29115813596573e-06 -6.719976973964343e-06 -1.5910723992009957e-05 8.37902003169712e-06 2.29115813596573e-06 8.37902003169712e-06 1.5640660133642115e-05" free_energy=-334.62552273 "energy_our GAP"=-335.6951522908522 "binding_energy_our GAP"=-3.661678810607058 "energy_GAP Dragoni"=-162606.03442080208 "binding_energy_GAP Dragoni"=1.0838857818594079 "energy_EAM Mendelev"=-154.9656704528148 "binding_energy_EAM Mendelev"=-3.2971419245279745 energy_Finnis-Sinclair=-160.1495678162531 binding_energy_Finnis-Sinclair=-3.407437613111768 pbc="T T T"
Fe       9.59469506      11.39028440      13.24976563       2.86500000       0.07839181      -0.08103253       0.19761104
Fe       6.70649826       8.28015358      12.58129476       2.88300000      -0.10689397      -0.00193031       0.01082596
Fe       9.02618562       9.04923675      13.04460731       2.82000000       0.15535446      -0.11180862       0.09582013
Fe      11.58952473       9.76946069      12.54372754       2.94500000      -0.18704713      -0.14045246       0.16314583
Fe       7.47933698      10.81110401      12.03561539       2.74500000      -0.02986576      -0.03275005       0.00361310
Fe       8.45908153       6.66829070      12.00718169       2.85900000       0.27407552      -0.11825116       0.07568611
Fe      10.48869205       7.99561998      11.31224986       2.48000000      -0.12227726      -0.12385257      -0.41307714
Fe      11.31159864      12.01379455      11.62015650       2.69500000       0.43298776       0.10153746      -0.28479974
Fe      12.82506161       7.93452827      10.95888127       2.90400000       0.16164388      -0.29463181       0.13446434
Fe       8.94904814      12.61830770      11.21853150       2.69800000      -0.17699666       0.33542335      -0.46696909
Fe       6.44555043      12.37327907      10.44059674       2.83100000      -0.21946399       0.01481799       0.11011575
Fe       8.08083830       8.80744984      10.76359899       2.17800000      -0.17158441      -0.34239389       0.22190621
Fe      10.83132670      13.86837938      10.08885825       2.83500000      -0.23210740      -0.08512085      -0.28834712
Fe      10.51431473       5.63882588      10.70604156       2.92400000       0.28262677      -0.03362694       0.43282213
Fe       9.76041739      10.38458104      11.02687687       2.29000000       0.02806563       0.23599051       0.78418773
Fe       5.86402236       9.58382687      10.64643697       2.74700000      -0.09565625       0.10949972      -0.44594437
Fe       9.75407908       9.03682375       9.19352335       1.73300000       0.13685614       0.18485809       0.29029122
Fe       6.55947446       6.96626652      10.30763239       2.78700000      -0.13853801       0.33989019      -0.04757089
Fe      12.07219808       9.92385718      10.06120095       2.53300000      -0.26682704       0.09434670      -0.23342355
Fe       8.21878423       5.00000000      10.29069815       2.86500000      -0.23590568      -0.47230957      -0.14186937
Fe       8.88912451       6.95202760       9.44817830       2.05900000      -0.08714077      -0.11227574      -0.08049497
Fe       7.88223971      11.01543999       9.31085143       2.64600000       0.33547288      -0.16088433      -0.38484502
Fe      12.68551297      12.33877845       9.72613281       2.86400000       0.08631835       0.07784956      -0.25235136
Fe      11.55401435       7.21485132       9.03690250       2.63300000      -0.40382481       0.69849200       0.01182905
Fe      10.41246453      11.57414724       8.95360133       2.60900000      -0.04897872      -0.18642063       0.21840309
Fe       5.00000000       8.10798652       8.89954080       2.84600000      -0.03366019      -0.10117373      -0.17861158
Fe       8.64867385      13.44484056       9.02936186       2.74800000       0.02714290       0.11583300       0.11026341
Fe       6.50617455      12.75771322       8.04376398       2.83500000       0.20027792       0.03230485       0.12476109
Fe      13.44178367       8.70760374       8.41445954       2.97900000      -0.10318803       0.00945457      -0.11119896
Fe       5.48307246      10.55945361       8.50313632       2.81000000      -0.15641963       0.07583769       0.12747342
Fe       7.28487991       8.73367727       8.39407565       2.50800000       0.09382109      -0.16677845      -0.08045588
Fe      11.32375907       9.41058595       7.68940855       2.11900000       0.35775354      -0.13280326      -0.22758426
Fe      10.10655112       5.37827989       8.33083483       2.92200000       0.01173645      -0.21085318      -0.34706074
Fe       7.17570791       6.50407094       7.73298366       3.00400000       0.16066813       0.53343367       0.27356402
Fe      12.85105098      11.18727787       7.66926278       2.77200000      -0.06112415       0.25956583       0.41319295
Fe       9.08017683      10.06602022       7.31675982       2.27000000       0.13547757       0.02314458      -0.97987292
Fe       9.55146039       7.52746196       7.14032152       2.64800000       0.16471363       0.38198117       0.46660507
Fe      11.16151357      13.37051119       7.72271585       2.84400000       0.12036693      -0.06186351       0.13121735
Fe      11.98333313       7.37087996       6.59795246       2.93000000      -0.16379145      -0.28546354       0.05022747
Fe       6.93922172      10.78605774       6.61544311       2.65600000      -0.33244888      -0.02669309       0.45526858
Fe       8.75939825      12.39462592       6.92021028       2.70200000      -0.01239268       0.43305534       0.40970878
Fe       5.61604092       8.74170748       6.66443058       2.83700000      -0.02567209      -0.26974774       0.02767738
Fe      12.73769392       9.52565261       5.84581489       2.87200000       0.21759450       0.20718671      -0.08897761
Fe      10.90270931      11.41064274       6.24459103       2.73000000       0.15378342      -0.18019081      -0.06968230
Fe       7.86273570       8.62347711       5.76917107       2.83600000      -0.16485450      -0.28659176       0.01279186
Fe      10.39052283       9.08391545       5.37200070       2.82300000      -0.00201371      -0.29628018       0.00518811
Fe       8.78824136      10.85918030       5.00000000       2.85600000      -0.03645610       0.05167777      -0.23552434
48
Lattice="18.722657040000005 0.0 0.0 0.0 17.725386970000002 0.0 0.0 0.0 19.64350936" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-7.052707562760782 0.7872588636059441 -1.5745500470515255 0.7872588636059441 -6.2818959064370015 1.2530085811225447 -1.5745500470515255 1.2530085811225447 -3.898335743703536" energy=-342.11018551 stress="6.12898844766366e-05 -6.841486673627039e-06 1.3683254215164742e-05 -6.841486673627039e-06 5.4591328361992287e-05 -1.0888974270070688e-05 1.3683254215164742e-05 -1.0888974270070688e-05 3.387756336932314e-05" free_energy=-342.21263176 "energy_our GAP"=-343.12661702485246 "binding_energy_our GAP"=-3.667699949883281 "energy_GAP Dragoni"=-166067.0974946677 "binding_energy_GAP Dragoni"=1.0555479933482275 "energy_EAM Mendelev"=-158.493213790522 "binding_energy_EAM Mendelev"=-3.3019419539692083 energy_Finnis-Sinclair=-163.4688028341275 binding_energy_Finnis-Sinclair=-3.405600059044323 pbc="T T T"
Fe       8.29391837       9.75281380      14.64350936       2.88000000      -0.02499483       0.08361809      -0.40920375
Fe       7.51784984      11.93736321      13.79929062       2.83100000       0.07091253      -0.28457387      -0.15827107
Fe       9.47285596       7.81630351      13.66745098       2.69300000       0.28257037       0.28079710       0.03554924
Fe       6.26788852      10.03573291      12.90755516       2.75800000       0.07943144      -0.12881872      -0.00573862
Fe       9.81754597      11.73176107      14.20861607       2.82800000       0.01401936      -0.17477842      -0.23828475
Fe      10.91803174       9.70022128      14.00602403       2.82200000      -0.16073359       0.10322856      -0.12670289
Fe       7.25080500       7.90650142      12.82952099       2.58800000      -0.04550853       0.15013880      -0.30921964
Fe      10.82075125       6.34677592      12.19395096       2.71300000       0.11168205      -0.26443763      -0.07548402
Fe       7.01049002      11.87181943      11.43745349       2.73100000       0.04716388      -0.27279770       0.45285487
Fe       8.89926322      10.10741895      12.33596225       2.63800000       0.35006224       0.23252443       0.20491240
Fe      11.28544899       8.62917671      11.92147054       2.39900000      -0.46951315       0.22860771       0.64992652
Fe       5.28057996       8.05385826      11.39918714       2.88500000      -0.00837955       0.38838330       0.07930916
Fe       8.38187885       5.78749864      12.45589917       2.84800000       0.04540639       0.06966333       0.17913274
Fe       9.22541143      12.72538697      12.12089779       2.85100000       0.09641540      -0.17041760       0.04837208
Fe      11.02437259      11.11392246      11.90153210       2.70500000      -0.13212498       0.14628789      -0.18158086
Fe       9.09131575       7.81684717      11.20452028       2.29500000       0.25046769      -0.37513544       0.57460115
Fe      13.07238429       7.04395358      11.06872553       2.87100000      -0.24142533       0.14910486      -0.26824990
Fe      12.69281233       9.75372005      10.52109839       2.78000000       0.08009951      -0.13022405      -0.10004254
Fe       5.00000000      10.35513398      10.83179984       2.80800000       0.10947632      -0.10073014       0.20312419
Fe       7.36528286       9.42637276      10.71780954       2.46400000      -0.23932465      -0.19512439      -0.44015978
Fe       6.95099621       6.57569681      10.54980263       2.70100000      -0.17523797       0.06647801       0.01865024
Fe      11.78031130       5.04603205      10.41023952       2.79500000      -0.06661965       0.19242146      -0.02144086
Fe       9.45014914       5.54974668      10.31478828       2.45000000      -0.10050942       0.33272663      -0.11395956
Fe      10.11266412       9.58106373       9.86697685       2.39600000      -0.37734709       0.30913575       0.37007641
Fe       8.94373114      11.64699735       9.94590693       2.55200000      -0.25041866      -0.21335586       0.19708818
Fe      11.18794630       7.52292901       9.62240935       2.63000000      -0.04467353      -0.14218296      -0.20320992
Fe       6.36584973      11.33535667       9.18491401       2.57900000       0.21093325      -0.15003839       0.10066458
Fe      13.72265704       8.14905979       9.03394967       2.80600000      -0.09467473      -0.20321561       0.06074649
Fe      11.36811251      11.70784069       9.55077349       2.82400000       0.10653071       0.22583119       0.17406120
Fe       5.86496306       8.74068982       9.01231205       2.71100000       0.12136704      -0.08356683       0.00613458
Fe       8.38364434       7.43998492       8.94304368       2.45200000       0.18771070       0.06083373      -0.01028110
Fe      12.87686593       5.93447863       8.59233337       2.79400000       0.06809038       0.15608654      -0.05140838
Fe       7.86024339       5.00000000       8.70606521       2.80300000       0.15290330      -0.10405433      -0.14117700
Fe       8.10550962       9.80634345       8.45382253       2.40600000      -0.34214466       0.47376853      -0.36315381
Fe      12.03393238       9.74941072       8.25081117       2.62500000      -0.18150370      -0.40193535      -0.33980198
Fe       6.13882821       6.53221670       8.12872538       2.86700000       0.14556466      -0.18366957       0.04506182
Fe      10.43482575       5.82574415       8.09018014       2.73400000      -0.10496121       0.00886644      -0.09254542
Fe       8.00948944      12.16267525       7.66527076       2.88200000      -0.11453196      -0.03565562      -0.14996927
Fe      10.09875996      10.96217836       7.59916121       2.64900000      -0.03748833       0.14063478       0.19001316
Fe       9.84782189       8.39899364       7.39750790       2.50900000      -0.08335955       0.09147028       0.04085710
Fe      12.19041592       7.66684476       7.11437674       2.68000000       0.02619148      -0.25336914       0.00590652
Fe       6.07230404      10.38101038       7.03964381       2.87800000       0.24392628      -0.06726763       0.01390490
Fe       7.17866635       8.26540212       6.78575873       2.61800000      -0.09921916      -0.09507194       0.20740349
Fe       8.42274334       6.25219456       6.71464576       2.76700000      -0.07204294       0.19571552      -0.13285972
Fe       8.32730955      10.29235695       6.05872147       2.76200000       0.38262281       0.07600462      -0.35927921
Fe      10.88035787       9.46892381       5.66291473       2.90500000       0.15633432      -0.10705644       0.10419827
Fe      10.57352941       6.66729377       5.72119920       2.82700000      -0.05727463       0.07100875      -0.05003095
Fe       8.90660671       8.20760353       5.00000000       2.80000000       0.18412966      -0.09585866       0.37950571
49
Lattice="19.024915149999995 0.0 0.0 0.0 18.87071033 0.0 0.0 0.0 17.606652070000006" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-2.945698872565511 -2.808500634565271 0.22351863414495066 -2.808500634565271 1.9895493358785257 0.8447012821365757 0.22351863414495066 0.8447012821365757 2.147689276788059" energy=-349.32564007 stress="0.00011779790539307813 0.00011231137545257084 -8.938465219177414e-06 0.00011231137545257084 -7.95616777483313e-05 -3.3779434362846e-05 -8.938465219177414e-06 -3.3779434362846e-05 -8.588566217580398e-05" free_energy=-349.46627521 "energy_our GAP"=-350.5905213947016 "binding_energy_our GAP"=-3.674137361757392 "energy_GAP Dragoni"=-169526.476384522 "binding_energy_GAP Dragoni"=1.062737951537656 "energy_EAM Mendelev"=-162.6077976728197 "binding_energy_EAM Mendelev"=-3.3185264831187693 energy_Finnis-Sinclair=-168.563668495962 binding_energy_Finnis-Sinclair=-3.4400748672645305 pbc="T T T"
Fe       5.00000000       9.57146089      10.46815168       2.91500000       0.47227664       0.14965164       0.03802023
Fe       5.89003454      11.39975829       8.67034228       2.81500000       0.00279923       0.08722145       0.24538113
Fe      12.80948416      12.01370049      11.57946115       2.79200000      -0.02354738       0.01975738      -0.14972239
Fe      11.05552878       7.84924440      10.97905780       2.84400000      -0.09669134       0.07110755       0.05780748
Fe       7.81543718       5.67329307       8.57700384       2.83500000       0.02127061      -0.05096777      -0.05014838
Fe       8.28566880       7.11088314      10.59839346       2.73400000       0.00156099       0.22280861       0.42591731
Fe       6.34000934      11.78128125      11.03278398       2.83200000      -0.28171304      -0.12238384       0.02075239
Fe      13.70496010       7.17268899       7.58369788       2.88200000       0.06915010       0.01895243      -0.21431607
Fe      10.26582452       8.54111990       5.00000000       2.86800000       0.06565068      -0.06207637      -0.44239261
Fe       9.82088662      11.45225108       7.86071250       2.23900000      -0.06317737       0.55741871      -0.46862682
Fe      11.79952556      10.51613824       8.24556928       2.19100000       0.66854024       0.22910003      -0.29734800
Fe      14.02491515       9.48728765       8.36356263       2.82500000       0.01325874       0.05926565       0.05062035
Fe      13.54308379      11.35144583       6.81159037       2.86900000       0.04818890      -0.08086450      -0.05060706
Fe       6.29736355       7.91144564      11.81304550       2.80500000       0.14167365       0.06263537      -0.15295745
Fe       6.24286247      10.80858585       6.25109279       2.86900000       0.02793171       0.13960516      -0.20404916
Fe      11.37030272       6.83748118       6.75462364       2.74800000      -0.07831695      -0.08533940      -0.14475605
Fe      12.17876006       5.95247933       9.01937175       2.90800000      -0.24450725      -0.13883844       0.09160220
Fe       6.71477670      10.06569631      12.60665207       2.81300000      -0.06319077       0.15662285      -0.08517224
Fe       7.30282215       9.60802219      10.21110677       2.49600000      -0.32790992       0.04350201       0.15489213
Fe       8.77484301       8.84197566      12.12246852       2.77300000       0.27725177      -0.01682699       0.04305267
Fe       5.72179705       9.08746409       8.01365987       2.74400000       0.29449275      -0.11056220      -0.00032775
Fe      10.78606581      11.79142030      10.08638927       2.50400000      -0.02478568       0.22388722       0.09482941
Fe       9.96057415       6.86644839       8.93144448       2.28600000       0.15124853       0.04042432       0.02296195
Fe       6.35041774       6.85713213       7.05841738       2.87400000       0.18556323      -0.09970746       0.03899610
Fe       8.03407820       8.10371892       8.40774061       2.30800000      -0.40853875      -0.64128558      -0.21425126
Fe       8.91270489       6.78088111       6.51147048       2.73600000      -0.12678871      -0.18927471       0.01743536
Fe      12.62069845       9.86127504      10.41553314       2.57800000      -0.36609009      -0.07640097       0.15755919
Fe       9.95638804      13.13872295       6.11817632       2.87100000      -0.15747289       0.05085543      -0.18289314
Fe       7.88319100      10.27307277       7.92790669       2.16000000      -0.45514924       0.17850149      -0.41101402
Fe       7.52875450       8.74798713       6.04605473       2.71700000      -0.02381201      -0.08078065      -0.03396930
Fe      13.63705970       7.62956390       9.99502828       2.86100000      -0.02247705      -0.00720987       0.24067308
Fe      10.73290679      12.57897794      12.45748761       2.81100000      -0.12874771       0.10758558      -0.00453722
Fe      12.47463671       9.00606726       6.37883215       2.76500000       0.11671114      -0.01008419       0.00969670
Fe       6.03542585       7.24010154       9.52057102       2.78900000      -0.14183352       0.22818058       0.14636221
Fe       9.98586786       9.00764850       7.11389450       2.44800000      -0.09620106       0.11948376       1.23511918
Fe       8.70964035      11.30608216      11.73058073       2.66800000       0.20169523      -0.30466335      -0.22958015
Fe       9.74485031       9.53741339       9.77721742       2.61200000       0.05253687       0.01294821      -0.52033166
Fe      10.04821996       5.00000000       7.66657247       2.78500000       0.20058606      -0.24839832      -0.33085430
Fe       9.28236785      13.63254930      10.92140195       2.83100000       0.19898731       0.12453946       0.01643686
Fe       7.75830823      12.58387598       7.06688347       2.83300000      -0.06220380       0.07405606       0.21166441
Fe       8.85694614      10.75374550       5.67106868       2.76900000      -0.10776219       0.26493010      -0.26003832
Fe      10.91186984      10.17122258      12.04689118       2.77300000      -0.02874553      -0.04513129       0.15174910
Fe      11.27625723      11.08390271       5.91140328       2.73500000      -0.04402729       0.01232191      -0.14802212
Fe      11.81840271      12.96468854       7.79379847       2.77200000       0.01544501      -0.36260302       0.03607682
Fe      11.79573775      13.87071033      10.23375871       2.92600000      -0.24231654      -0.29156763       0.04764997
Fe       9.68636686      13.78179948       8.52219207       2.82800000      -0.08154027       0.05406491       0.24358556
Fe      13.45113372      11.95031514       9.26445334       2.82100000      -0.11299865       0.11498293       0.23670692
Fe       8.16795209      12.04439160       9.50486423       2.41700000       0.10952307       0.00926873       0.39283816
Fe      11.77083434       8.31341964       8.69102779       2.32400000       0.47420253      -0.40871294       0.16752857
50
Lattice="19.22626152 0.0 0.0 0.0 19.11076171 0.0 0.0 0.0 18.253570300000003" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-5.1098118176621945 1.3170784942267482 2.2767073019582926 1.3170784942267482 -1.296942478650921 1.1269622653111095 2.2767073019582926 1.1269622653111095 -2.9181865735935952" energy=-356.76864819 stress="0.00020828118177968112 -5.368547317651635e-05 -9.28009297288081e-05 -5.368547317651635e-05 5.286470848495357e-05 -4.5936140276002215e-05 -9.28009297288081e-05 -4.5936140276002215e-05 0.0001189482841815788" free_energy=-356.90540254 "energy_our GAP"=-358.2840539412989 "binding_energy_our GAP"=-3.6849098406914997 "energy_GAP Dragoni"=-172986.97709903333 "binding_energy_GAP Dragoni"=1.0472038182583674 "energy_EAM Mendelev"=-165.7576747474792 "binding_energy_EAM Mendelev"=-3.315153494949584 energy_Finnis-Sinclair=-171.2513315604097 binding_energy_Finnis-Sinclair=-3.425026631208194 pbc="T T T"
Fe      13.61802757      11.87090095      10.47152121       2.81300000       0.13404210       0.00453731       0.01507651
Fe       8.34724755       9.97938580       6.99796682       2.52200000       0.22236941      -0.11618076       0.44817118
Fe       7.39973164       8.34825582       9.04620817       2.38800000       0.20382031       0.06606764      -0.11954551
Fe       8.59944762      10.77267030      13.21356402       2.77400000      -0.02018044      -0.07321060      -0.00353249
Fe       6.30185516      12.43166021       9.28494980       2.82000000       0.05282027       0.09889545      -0.22539244
Fe       7.75352531       6.37648150      10.99880882       2.72700000      -0.16980102       0.31261605      -0.10981389
Fe       9.36283044       7.62266876       7.28895040       2.44900000      -0.15592959       0.34787574      -0.06873030
Fe      10.98368691      13.30260635       6.61675096       2.80900000      -0.27656405       0.13028333      -0.23267412
Fe      10.91419021      11.71115819      13.15756151       2.84100000      -0.17011854       0.07944990       0.08307504
Fe      12.27935766       7.80399144      12.49511101       2.85600000       0.16650332       0.13394346      -0.02139818
Fe       5.90011993      10.21594684      10.28904751       2.62600000      -0.05777685      -0.53431275       0.24592315
Fe       9.71859796       5.00000000      10.37107099       2.83300000      -0.10176749       0.07660074      -0.06208298
Fe       9.74291054       9.42876229       9.04539475       1.02900000       0.11510427      -0.32574177      -0.43735590
Fe      10.21498015      11.76910524       8.26829537       2.44200000      -0.44415093      -0.15185057       0.01005172
Fe       8.33423606       9.04875232      11.27622993       2.53800000      -0.01716590       0.28564409      -0.39612853
Fe      13.48845553       8.92236061      10.15713921       2.94500000      -0.29172940       0.07484175      -0.26018633
Fe       7.33834673      11.74195708      11.43437017       2.65000000       0.32729295      -0.10142495       0.48650667
Fe      11.87615818       9.57357945       5.00000000       2.83900000       0.03926173       0.08230189       0.16407369
Fe       6.38133986       9.84401049      12.72386935       2.79100000       0.17149766      -0.15138626      -0.00340840
Fe       6.00767049       7.99175719      11.16640418       2.76700000      -0.04158465      -0.07867986       0.09907008
Fe       8.06019286      10.74377787       9.36859953       2.04800000      -0.30947660       0.72162449      -0.39177884
Fe       8.12213359       5.85590059       8.40541562       2.84800000      -0.12379004      -0.02517397       0.20877301
Fe      10.62528446       5.71365175       8.19937129       2.87200000       0.23973074      -0.17016101       0.05795493
Fe       8.04138785      12.40415162       7.48194298       2.89700000       0.03924724      -0.12347301      -0.11414627
Fe       9.97634506      11.30981756       5.64011790       2.88400000       0.12968513       0.05219757       0.19805673
Fe       9.92317194      10.97193551      11.02507863       2.51800000      -0.37252968      -0.17497052      -0.05000247
Fe       9.86119817       6.96304707      12.18268430       2.74300000      -0.02466709       0.10337138      -0.00885191
Fe      10.86883942       9.61552646       7.14803822       2.08400000       0.05971413      -0.01932646      -0.22628967
Fe      10.56825426      14.11076171       8.82287719       2.81700000       0.12906595       0.22336353       0.00680981
Fe      13.26805619       9.09952667       7.19650955       2.83600000       0.06038508      -0.01327877       0.21690487
Fe      11.78859589       7.80214935       8.61140195       2.52100000      -0.34750390       0.35220548       0.12851350
Fe      12.36348652      10.38754523      11.84636680       2.63500000      -0.07092697       0.19119312      -0.14997356
Fe       9.57975864       8.86620885       5.19147757       2.90200000      -0.18980608      -0.17673399      -0.00274202
Fe      10.38819402       9.21031307      13.05464172       2.73300000      -0.23585176       0.30707730      -0.00315813
Fe      12.61622690      12.87225475       8.47134551       2.77800000      -0.14342451       0.24875532       0.25353852
Fe       9.53874385       7.28188519       9.74736861       2.14500000      -0.09826159      -0.39665211       0.03134194
Fe       5.00000000       8.55089357       8.76362631       2.80500000       0.18581033      -0.14859953      -0.16949502
Fe       6.14849390      10.43655349       7.84317804       2.80300000       0.06277726      -0.00326708      -0.40152767
Fe      11.33512868      12.72210471      10.71035102       2.68800000       0.20137397       0.08517866      -0.11684482
Fe      11.55836674       7.44823549       6.22790331       2.88500000      -0.06958515      -0.14956805      -0.19201522
Fe      12.41194619      11.34954985       6.63316619       2.67400000      -0.23587530       0.05962282       0.04602559
Fe       5.96661506       6.42489086       9.25646786       2.79400000       0.00678559       0.04501009      -0.09842501
Fe      12.04740024      10.50115942       9.20134298       2.37000000       0.01150630      -0.42719769       0.16463464
Fe       9.26215198      13.09595235      12.13827477       2.81500000       0.13896131       0.06965388       0.15185423
Fe      11.03999845       8.78216228      10.77993022       2.14700000       0.28925700      -0.49656713       0.65755856
Fe      11.70296624       6.36142065      10.61438898       2.81300000       0.32395549      -0.01719798      -0.23935525
Fe       8.67924955      13.05757270       9.83036293       2.62200000       0.49916872      -0.09365244       0.01677990
Fe      14.22626152      10.97947884       8.32550278       2.78200000       0.12729937      -0.28584738       0.12728031
Fe       7.90231725       8.01146042      13.25357030       2.82600000       0.08711654      -0.03359845      -0.03653337
Fe       6.93776932       7.86073104       6.86103565       2.92300000      -0.05608462       0.13574208       0.32341370
51
Lattice="19.30304897 0.0 0.0 0.0 17.964578539999994 0.0 0.0 0.0 19.12704274" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-2.104676486889211 -0.510921291773246 1.6476510230933243 -0.510921291773246 2.301702517414139 -0.052851682237602386 1.6476510230933243 -0.052851682237602386 1.245756359102312" energy=-364.31343415 stress="8.274498471573254e-05 2.0086780434937677e-05 -6.477710924790447e-05 2.0086780434937677e-05 -9.049102834093734e-05 2.0778545615886695e-06 -6.477710924790447e-05 2.0778545615886695e-06 -4.897669144667624e-05" free_energy=-364.45654934 "energy_our GAP"=-365.740573216211 "binding_energy_our GAP"=-3.6906125504186784 "energy_GAP Dragoni"=-176447.3837000726 "binding_energy_GAP Dragoni"=1.0341242288741341 "energy_EAM Mendelev"=-169.5879287977026 "binding_energy_EAM Mendelev"=-3.325253505837306 energy_Finnis-Sinclair=-175.8096898393527 binding_energy_Finnis-Sinclair=-3.447248820379465 pbc="T T T"
Fe       7.99067752       7.34674316       8.06209837       2.64400000       0.22654783       0.19181593       0.18579061
Fe       9.78766188       9.26707534       7.22650559       2.49700000       0.32612545      -0.09445695      -0.17517316
Fe      10.82360255      12.96457854       9.85281250       2.84200000      -0.00211008       0.15862377       0.24703849
Fe      10.30134599       6.69606485       8.28679767       2.53300000      -0.03335885       0.16265054      -0.05664206
Fe       7.27563043       9.86630736       8.00386249       2.58400000       0.56911551      -0.22291208       0.22776193
Fe       9.43918000       7.00514799       6.05853084       2.87700000       0.02458631       0.13947954      -0.17286408
Fe      11.36311173       8.16590306      14.12704274       2.86900000       0.13863294      -0.10266603      -0.05753554
Fe      10.63497460      11.59877390       6.44158688       2.88800000      -0.12374001      -0.24928907      -0.07260774
Fe       7.74739368       8.69295361       5.95229899       2.88700000       0.05026736      -0.09868242      -0.13399647
Fe      13.78615837      10.18793454       8.83906796       2.85700000       0.07300738       0.32340303      -0.21442379
Fe      14.30304897       9.85821472      11.34428877       2.88800000       0.04659949       0.09987046       0.21504195
Fe      12.68797165      11.76529998      10.89263102       2.83600000      -0.16559681       0.20847643      -0.23007217
Fe       5.62167067       8.06804871       8.45841003       2.90400000      -0.12368548      -0.10783049      -0.44217176
Fe       9.11313860       7.37726403      13.41669306       2.74500000      -0.00365557      -0.08373006      -0.01223374
Fe      10.67232753      12.53832041      12.54789026       2.96000000       0.01512023       0.09835567       0.17144931
Fe       9.65237903       9.05107630       9.51354403       2.49700000       0.01557255       0.02701705       0.76556456
Fe       9.19162701      11.59394988       8.51105674       2.63600000      -0.03011016      -0.21977780      -0.00471219
Fe      10.95155517       6.14104046      12.46521956       2.87600000      -0.05980277       0.07687539      -0.03333650
Fe       7.56482933       9.21180864      14.04884982       2.88200000      -0.03914089       0.02625609      -0.00000816
Fe      11.73630865       7.05927751      10.31587209       2.42500000      -0.16587102       0.02101279      -0.12089375
Fe      11.73975829       7.64383668       6.18677666       2.81800000      -0.47563128      -0.15505254       0.07438094
Fe       9.09996761       6.90528349      10.67523511       2.49400000       0.14186819       0.47796159      -0.35403618
Fe      10.61320056       8.50971852      11.85837485       2.20600000       0.88021010      -0.35976721       0.68398413
Fe      13.96913660       7.96110453       9.83266090       2.83100000      -0.14631627      -0.18790742      -0.08052834
Fe       6.74544373      12.13225561       8.88650278       2.90500000      -0.03966118       0.31005232      -0.47189377
Fe       6.15508300       9.73658074      12.11894009       2.74200000       0.30342618       0.08951863      -0.26239411
Fe       5.00000000       7.97123948      10.84946435       2.86400000      -0.19076855      -0.12960799       0.18504180
Fe       8.53580815       5.15818355       9.04768986       2.84200000      -0.02416504      -0.11390010      -0.00372305
Fe      10.19446094      10.96135069      11.08105815       2.46300000      -0.02779181      -0.56528319      -0.48391784
Fe      14.01108335       8.25945594       7.37394802       2.85300000       0.05092114      -0.11695935      -0.09278306
Fe      12.37923057       9.92480849       6.47515376       2.80600000      -0.25414984       0.33871591       0.18101939
Fe       7.82248633      10.70476422      10.32031231       2.26400000      -0.21135608       0.24151834      -0.11823938
Fe       9.87145266      10.03519489      13.66669909       2.73000000       0.17268202       0.15355111       0.03347761
Fe       6.93336814       7.29790790      12.28618111       2.76600000       0.09786634       0.02663280       0.07686972
Fe       8.10967826      11.47675619      12.72212837       2.84600000      -0.00979324      -0.17827479       0.01561351
Fe      12.97953194       7.98197327      12.30007270       2.85000000       0.09311880      -0.11886105      -0.04838037
Fe       8.52598761       9.16899771      11.86202507       2.07500000      -0.84394184       0.10986485       0.78987008
Fe       8.58848739      12.86973417      10.78196219       2.84400000       0.10065099       0.30392255      -0.07521793
Fe       6.61952221       6.17032917      10.09743427       2.81400000       0.25686105      -0.12130156      -0.25125012
Fe      10.22848344       9.39411493       5.00000000       2.97500000      -0.09758311      -0.00144371       0.32651427
Fe      10.57068038       5.00000000      10.30460921       2.85900000      -0.34958727      -0.12055246      -0.00077476
Fe       6.11105215      12.02606751      11.29250006       2.87700000      -0.06905962       0.31319943       0.24785933
Fe       8.35116530      11.01802579       6.20175983       2.87300000       0.05431666       0.17960204      -0.12297370
Fe       8.28637301       5.16401616      11.78937192       2.92000000       0.09921156      -0.17563713       0.19039235
Fe      12.13993801      10.32660953      12.81514303       2.83200000      -0.15763887       0.02962260      -0.00100179
Fe       5.42975322      10.17918548       9.76450268       2.82300000      -0.09369012      -0.01294557      -0.12712306
Fe      11.48191378      10.99439872       8.63812731       2.48500000      -0.14458776      -0.13215046       0.00490874
Fe      11.84292935       8.58856143       8.38999192       2.29800000       0.40822987      -0.20492229      -0.21038294
Fe      12.12416632       9.51806301      10.49345175       2.25900000       0.17941462      -0.00926862      -0.07251494
Fe       7.24743750       8.46041184      10.08794920       2.26100000      -0.52333550      -0.24136702      -0.11240907
Fe      12.71610306       6.33113165       8.17997746       2.90100000       0.08177645       0.01654850      -0.00636324
52
Lattice="19.308526260000004 0.0 0.0 0.0 18.370746289999996 0.0 0.0 0.0 18.49711719" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="0.24749391771095416 0.1411768071054341 -0.7426040476643121 0.1411768071054341 0.2307028785429222 0.33155917862941864 -0.7426040476643121 0.33155917862941864 -0.4820476352353457" energy=-371.85354526 stress="-2.1473163166506243e-06 -1.2248836829363378e-06 6.443010006503273e-06 -1.2248836829363378e-06 -2.001633252143383e-06 -2.87668659008309e-06 6.443010006503273e-06 -2.87668659008309e-06 4.182360367144861e-06" free_energy=-371.9975596 "energy_our GAP"=-373.1472020712045 "binding_energy_our GAP"=-3.6951364940040703 "energy_GAP Dragoni"=-179907.25956139437 "binding_energy_GAP Dragoni"=1.031754233648826 "energy_EAM Mendelev"=-173.7034772131568 "binding_energy_EAM Mendelev"=-3.3404514848684 energy_Finnis-Sinclair=-179.9340511404525 binding_energy_Finnis-Sinclair=-3.4602702142394715 pbc="T T T"
Fe       9.37772058       8.79979818      13.49711719       2.87200000      -0.12907273       0.03738985       0.09357545
Fe      11.19711046      10.14109698      12.48032669       2.65500000       0.13574568       0.33785324      -0.13634876
Fe      11.25428496       7.67570635      12.30762739       2.67300000      -0.04343611      -0.06867927      -0.08885021
Fe       8.79267530      10.89329914      12.31293490       2.61500000       0.29901588       0.25601628      -0.14457847
Fe      10.46834299      12.52830752      12.12465998       2.86300000       0.19280406       0.06586985      -0.10329373
Fe       8.71376875       6.95412607      12.05264496       2.72600000       0.06973004      -0.11999563      -0.09249126
Fe       7.23377779       8.95020449      11.98052682       2.81700000      -0.03255287      -0.22701145      -0.05299533
Fe      13.37456062       8.92011334      11.90059269       2.83600000      -0.04622862      -0.01872225      -0.30336355
Fe      10.62603122       5.34519275      11.67512034       2.85600000      -0.12766882      -0.03818844      -0.01473515
Fe       6.61823164      11.56469132      11.41392067       2.87200000      -0.08302064      -0.01023783       0.01047237
Fe      12.62863997      11.52361141      11.20835476       2.74600000       0.14156241      -0.25227333       0.18980581
Fe       9.64507729       8.98793620      11.02358429       2.18800000       0.07099038      -0.01736569       1.09531248
Fe       6.14645603       6.78530563      10.87969832       2.96500000      -0.22583084      -0.01152704       0.13045757
Fe      12.55681491       6.51414939      10.63625510       2.69500000       0.07237880       0.17960598      -0.19136007
Fe       8.53110262       5.36942116      10.23821547       2.81900000      -0.07917344      -0.25280966       0.06884931
Fe      11.37998930      13.37074629      10.06602885       2.86600000      -0.01828600       0.00389145       0.15358163
Fe       8.80798322      12.68759955      10.17666852       2.79500000       0.17785704       0.17447418       0.02828833
Fe      10.26956647       7.10178567      10.05273476       2.16400000       0.30890182      -0.69413559       0.34106870
Fe       5.72776316       9.58837736      10.13245640       2.79200000       0.00451793      -0.10354621      -0.02621834
Fe       8.09492640      10.28040644      10.10913803       2.04500000      -0.64759601       0.36513511       0.18935606
Fe      10.52122537      11.02590299      10.02274091       2.50700000      -0.33526006       0.21650397      -0.25410257
Fe      11.99211686       9.16318308      10.01432454       2.54500000      -0.09040243       0.01487530      -0.29019195
Fe      14.30852626      10.21604083      10.05138126       2.80600000      -0.04508158      -0.03448787      -0.00207601
Fe       7.73970580       7.71449177       9.73220656       2.38500000       0.80882709       0.50357092      -0.33800678
Fe      14.05956937       7.86782170       9.42554535       2.73400000       0.12490679      -0.23800283      -0.05517898
Fe      11.02974238       5.00000000       9.23476628       2.81000000       0.17586277      -0.04423797      -0.24295514
Fe       6.60016791      11.90858125       9.00942596       2.72900000       0.13654853      -0.23559099      -0.10386338
Fe      12.68072877      11.61232175       8.79871346       2.65800000      -0.21723153      -0.19388381       0.05425055
Fe      13.27945289       5.46157034       8.52882903       2.81500000      -0.07600225       0.29823512       0.02613226
Fe       9.54711357       8.74675673       8.46914104       2.24500000      -0.68096111      -0.02620440       0.53267020
Fe       6.90207973       5.79751773       8.50332597       2.82400000      -0.12941361      -0.11024479       0.14575403
Fe       5.56102876       7.86107877       8.38178409       2.88000000      -0.02480398      -0.06638131       0.15547329
Fe      10.69114099      12.74524404       7.88819809       2.65400000      -0.09957525      -0.21319709       0.21173558
Fe      11.80296787       7.50357309       8.23399132       2.52900000      -0.10482417       0.08826541      -0.20396609
Fe       9.34483998       6.20517081       8.02309911       2.60300000      -0.07481811       0.03716747      -0.13448427
Fe       7.20756905       9.57040090       8.13111706       2.18100000      -0.29424922       0.01025601      -0.25809410
Fe       8.97529899      11.14264603       8.11363719       2.24700000      -0.23118281       0.62737735      -0.05341879
Fe      13.48077843       9.58237794       7.75765391       2.73100000      -0.02121888      -0.36385902       0.23765987
Fe       5.00000000      10.44153639       7.88672268       2.87500000       0.01489916      -0.12501319       0.05138873
Fe       8.24603406      13.36187075       7.83526121       2.86000000       0.05353053       0.05648440      -0.14567554
Fe      11.05658924      10.04368558       7.42854260       2.38800000       0.38011505       0.05004389       0.23999482
Fe      14.03916094       7.18465411       7.10242741       2.83200000      -0.19082811       0.04023435      -0.05159105
Fe       7.63601777       7.53086034       6.97224702       2.71000000       0.08782809      -0.16074692       0.04642644
Fe      11.70328424       5.85034398       6.64361371       2.91900000       0.02190475       0.15855490       0.24809883
Fe      12.26446006      11.56144684       6.28017822       2.87000000       0.17005941       0.08245721      -0.09581045
Fe       7.06469573      11.54173279       6.58824160       2.84000000      -0.23462670       0.02835254      -0.01529780
Fe      10.07879727       7.75082857       6.27051676       2.63100000       0.44323839       0.21521070      -0.21083658
Fe       6.13449662       9.30583929       6.08276319       2.88100000      -0.15034173      -0.13057205      -0.32180985
Fe       8.67271796       9.66745606       6.12416085       2.58200000       0.02762944      -0.11822385      -0.04092214
Fe      12.35502102       8.45371312       5.95735595       2.73700000       0.17457134       0.00965970      -0.18109313
Fe       9.56287750      11.92327591       5.92330642       2.85900000       0.36873942       0.16547494      -0.01782156
Fe      10.79780000      10.04736288       5.00000000       2.78800000      -0.02847716      -0.14782164      -0.07892129
53
Lattice="18.814579139999996 0.0 0.0 0.0 18.51094475 0.0 0.0 0.0 19.49911502" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-3.3988465943973107 1.350357233672855 1.249485432502127 1.350357233672855 1.9289007332849646 -0.03688405305364134 1.249485432502127 -0.03688405305364134 0.27796863720832393" energy=-379.2261404 stress="0.000131699425182375 -5.2324006549378304e-05 -4.841539877249469e-05 -5.2324006549378304e-05 -7.474156622021283e-05 1.4291932426630003e-06 -4.841539877249469e-05 1.4291932426630003e-06 -1.0770803777790342e-05" free_energy=-379.36100649 "energy_our GAP"=-380.9597601229176 "binding_energy_our GAP"=-3.707148764184722 "energy_GAP Dragoni"=-183366.2944116532 "binding_energy_GAP Dragoni"=1.0453418054685244 "energy_EAM Mendelev"=-176.4283785821448 "binding_energy_EAM Mendelev"=-3.328837331738581 energy_Finnis-Sinclair=-182.2929222203594 binding_energy_Finnis-Sinclair=-3.439489098497347 pbc="T T T"
Fe       5.98281505      11.57793211      11.07429429       2.75800000       0.21536809      -0.17024555      -0.09491796
Fe       8.77123858       6.25205596      13.02115679       2.81100000      -0.11861257       0.07438554       0.10016945
Fe      10.78467501      10.33820266       5.99359898       2.65200000      -0.45065711       0.13219434      -0.10047472
Fe      10.32658042       5.49366401      10.77757376       2.78300000       0.00845148      -0.13050416       0.00591683
Fe      11.69150220      12.00496272       7.66708707       2.87200000      -0.05693385       0.14103003       0.06884716
Fe       8.03597421       8.94999281      13.64828046       2.73800000       0.42249673       0.02730754       0.06867653
Fe       8.47322131      10.72115597       5.51951267       2.81400000      -0.30564959       0.03173570       0.06435996
Fe      12.57871518      10.89921741      11.73427654       2.87600000      -0.06151320       0.17178641      -0.00884579
Fe      10.17580349      12.59938586      12.23002171       3.00200000      -0.11569352      -0.46700107       0.03166548
Fe       9.39686273       9.70771253       9.81853339       0.99100000      -0.20641017       0.65228204       0.17627167
Fe       8.02351983       5.91015456      10.46302679       2.71100000       0.37825711      -0.16068242      -0.06263806
Fe       7.19802489       8.23215979       5.86003583       2.81200000      -0.13254952       0.10413375       0.02013388
Fe      11.18679417       6.32387093      12.96290373       2.83500000      -0.05724199      -0.11354545      -0.19536766
Fe       7.74730834       9.72031884      11.45150845       2.13600000      -0.21683715      -0.03225887       0.39011905
Fe      10.32840884       8.38669775      14.02343053       2.81300000      -0.29245412       0.01710398       0.08854193
Fe       7.67935604      12.94735720       6.70774323       2.87300000       0.16437500      -0.09599897      -0.06387416
Fe      11.60561497       5.83265354       8.26503552       2.83300000       0.11801871      -0.07383109      -0.04594562
Fe       6.58290318      10.79302637       6.98061638       2.73700000       0.37178723       0.08308730      -0.20972630
Fe       5.50455475       9.12959009      10.49855910       2.70100000       0.26704857      -0.22657611      -0.10472127
Fe       5.85941730       9.86729024      12.85371711       2.91100000      -0.01905158       0.03859761       0.07084484
Fe       6.90310795       7.50876602      11.98391107       2.73600000      -0.08451826      -0.02357681      -0.00444707
Fe      12.20719726       6.91525896      10.75145503       2.71100000      -0.38386926      -0.44125827      -0.15937609
Fe       5.79019428       6.81267385       9.82113823       2.87000000      -0.16744487      -0.21648845      -0.04072784
Fe      10.08675521       7.34136965       9.01188096       2.62000000      -0.32472601       0.24653625       0.14571179
Fe       8.60731929      11.84502441      10.57582105       2.05500000       0.58288631       0.26177200      -0.05675955
Fe       5.00000000      10.97008416       8.89318040       2.91100000      -0.05279355       0.06809963      -0.03544826
Fe      13.81457914       8.82459893      10.70927581       2.84900000       0.17163961       0.01343057       0.11988333
Fe       6.03405156       8.60485432       8.01468890       2.74200000      -0.07727848      -0.05838615       0.02601715
Fe      13.08252800      10.56818069       9.23660356       2.72100000       0.13759950       0.00709954       0.01080128
Fe       9.39723944       6.62857403       6.63420354       2.78200000       0.01050410      -0.11734173      -0.05574234
Fe       7.82815952       8.11509257       9.71834165       2.18400000      -0.93166585      -0.75325335       0.02602180
Fe       9.11583449      11.43653266       7.92527908       2.46100000       0.01806886       0.10633167       0.21123948
Fe       9.62752578       7.79622108      11.60571015       2.57100000       0.29684356       0.37837862      -0.19427874
Fe      10.93067175       9.74919992       8.24589449       2.07400000       0.65424885       0.00125454      -0.11183646
Fe      11.68325440      10.47957439      13.96785091       2.82700000       0.05915970       0.22431727       0.04387057
Fe       9.44139954       8.50320653       5.00000000       2.83600000       0.01205484      -0.18025389       0.13513738
Fe       7.25459928      10.34524529       9.18380694       2.13800000      -0.35639749       0.14034448      -0.22867707
Fe      10.99449794      11.67345483      10.01165974       2.56600000      -0.40352703      -0.28334254      -0.00129819
Fe       9.48696243      13.47073550       9.04156100       3.00300000      -0.16333100      -0.39776948      -0.20756203
Fe       8.70174231       8.95058161       7.39150069       2.57000000       0.39619963       0.26611214       0.20635375
Fe       7.46605078       6.58978976       7.99757009       2.71000000       0.35990357      -0.12908469      -0.21789740
Fe       6.94044603      12.70482563       8.96813356       2.74700000      -0.13946065       0.03467385      -0.29176120
Fe       9.96801563      12.64124387       6.06196018       2.82500000       0.05806421       0.23447607       0.04611860
Fe       7.32410941      13.51094475      11.31193624       2.88100000       0.13212889       0.56936843       0.13018930
Fe      11.41740652       9.15293843      10.46550394       2.07000000       0.65294503      -0.02905871      -0.16489972
Fe      12.99448782       9.83096644       6.95596398       2.84900000       0.09877919       0.09092138      -0.14751756
Fe      12.22088641       8.54656647      12.57209465       2.65400000      -0.35401430       0.02307406       0.32978776
Fe       9.34320915       5.00000000       8.52680160       2.83500000       0.03475893       0.22128378       0.05219619
Fe      12.70350392       8.01206461       8.62759615       2.67600000       0.07598461       0.22170584       0.03745785
Fe      11.29467995       8.02667026       6.62227956       2.71400000      -0.33206526      -0.46452705       0.06707241
Fe       9.36664733      10.80045082      14.49911502       2.87400000       0.16248790      -0.09174265      -0.06556420
Fe      10.05578021      10.25358029      12.25122505       2.46100000      -0.05346723       0.19676412      -0.11673990
Fe       7.79169011      11.62098895      12.89712955       2.74900000      -0.00189661      -0.12286103       0.31363973
54
Lattice="19.42620684 0.0 0.0 0.0 19.425834449999996 0.0 0.0 0.0 18.1877414" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-0.6749307846749869 -2.311755314880131 -1.1393083236404553 -2.311755314880131 0.3328029675722428 -0.19158299281596672 -1.1393083236404553 -0.19158299281596672 4.217566722778821" energy=-387.20255019 stress="2.6046628978497203e-05 8.921423402660103e-05 4.39676806448629e-05 8.921423402660103e-05 -1.2843384264167639e-05 7.393485740720154e-06 4.39676806448629e-05 7.393485740720154e-06 -0.00016276246115099974" free_energy=-387.39268859 "energy_our GAP"=-388.8600553689321 "binding_energy_our GAP"=-3.720340898327227 "energy_GAP Dragoni"=-186828.07377697708 "binding_energy_GAP Dragoni"=1.0076017808310098 "energy_EAM Mendelev"=-180.4153342537807 "binding_energy_EAM Mendelev"=-3.3410247084033466 energy_Finnis-Sinclair=-186.907535935378 binding_energy_Finnis-Sinclair=-3.4612506654699633 pbc="T T T"
Fe      10.67368445       7.11485575       6.05827471       2.85500000      -0.33992301      -0.00504483      -0.14307891
Fe      10.55350101      12.85657177      12.24521496       2.81200000      -0.19432067      -0.11659964       0.11778871
Fe      11.82142752      10.47958063      12.75578116       2.84700000      -0.02274059      -0.01676930       0.14232825
Fe      10.98409676       9.54216132       6.67895594       2.52000000      -0.01313643       0.31313031       0.01535517
Fe      13.22112612       8.02625975       9.79303808       2.84000000       0.16751439       0.00059950       0.03637882
Fe       7.19487574       9.90732691       7.94767972       2.37300000      -0.42300622       0.07036016      -0.31362082
Fe      13.35167183      10.16158564      10.94331194       2.75200000       0.08227800      -0.03112658       0.04590187
Fe      10.58594401      11.86486493       8.07889919       2.47600000      -0.06949918      -0.25382293       0.13469003
Fe      12.47879040       7.84340747      12.29993701       2.94900000      -0.12442853       0.03069583      -0.13151877
Fe      11.82055965      13.65026455       7.47574718       2.90200000      -0.21122439       0.02841338      -0.20504886
Fe       9.17787849      12.19850750      10.12316914       2.31900000      -0.20174241       0.58041954       0.32171226
Fe      11.04749085       8.77552644      10.87348279       2.47700000      -0.48055989       0.15861352      -0.38311105
Fe      11.47792977       6.22954132      10.18976781       2.83200000       0.17715479       0.00070691       0.05076582
Fe       9.28485870      14.16079291       8.71213179       2.79800000       0.11126364       0.17796050      -0.24545586
Fe       5.42964441      11.43347053      11.30347368       2.95700000       0.28095599      -0.06721902      -0.23738517
Fe       7.18770757      10.29519045      12.80645732       2.86400000      -0.28054465       0.04385071      -0.02372245
Fe      11.01340446      11.72182030       5.65735991       2.85500000       0.10131585       0.27299164      -0.21964090
Fe      12.91893341      12.56422751      11.59251226       2.89200000       0.05474008       0.00188533       0.22645597
Fe       5.60566051      11.71995141       8.66048519       2.84500000       0.01838097       0.05568790       0.04710383
Fe       6.59384927      11.53467046       6.18479262       2.90000000      -0.07380803       0.16097788       0.07522032
Fe      10.18756434       8.70152079      13.18774140       2.83800000       0.30250709      -0.08710598       0.28629736
Fe       6.98966748      13.28726824      10.07555227       2.87000000      -0.20954985       0.04336816       0.02338901
Fe      11.29305637       7.73830575       8.30005008       2.37300000      -0.02930141       0.04802265       0.14740714
Fe       9.11785078      14.42583445      11.12993907       2.86300000      -0.12028609       0.09531916      -0.08161199
Fe      11.27005015      13.67239084       9.97402523       2.74600000      -0.04935254       0.02199123      -0.10127357
Fe       9.29372342       5.00000000      10.16798922       2.87800000      -0.05637902       0.10888219      -0.03928617
Fe       5.96452703       8.76474571      11.44070545       2.84400000      -0.10167436       0.28086119       0.30069990
Fe       9.37831134       7.39747524       9.64242251       2.36600000       0.00919940      -0.45113065       0.15112570
Fe      12.95585183      11.23328600       6.98044429       2.81700000      -0.22471899       0.04567322      -0.16451993
Fe      11.22627661      11.25614677      10.51689507       2.15800000       0.26921828       0.25892771       0.19835948
Fe       8.03624829       6.61965614       5.92069000       2.93800000       0.13632975      -0.03432892       0.06354978
Fe       9.96559698       6.63786281      11.95253864       2.81200000       0.11840165       0.11988335       0.31473781
Fe       9.43064813       9.85838399       9.10732673       2.57700000       0.08077236       0.04894045       0.13529607
Fe       7.65666999       6.01450996       8.42237030       2.83300000      -0.02500769      -0.06020652      -0.13420944
Fe       7.04550430       9.13275356       5.59255119       2.82400000       0.31947775      -0.03613357      -0.16429441
Fe      13.26258086       8.75695253       7.20684876       2.89200000      -0.04931019      -0.21366342      -0.01793941
Fe       9.45774693      10.68322097      11.98723241       2.37900000      -0.28437667      -0.16641483       0.05842269
Fe       9.93584168       5.74246708       7.92538288       2.78900000       0.10131086      -0.02479293      -0.18471722
Fe       6.16138619       7.74907459       7.29742646       2.82000000      -0.10330490      -0.14025339       0.08045015
Fe       9.35248020       8.82011565       5.00000000       2.86500000      -0.00568621      -0.22725288      -0.21320940
Fe       7.13191886       8.12998194       9.46899772       2.28300000       0.12973949       0.20653270      -0.07661108
Fe       8.89666101      10.72680145       6.40581431       2.51500000       0.03099209      -0.28924817       0.01638048
Fe       7.94599540      12.19026893       8.11848507       2.40600000      -0.03235268      -0.18533251       0.05491819
Fe       5.12864184       9.48670432       9.25734213       2.82500000      -0.06201977      -0.10665679       0.06658591
Fe      14.42620684      10.16729273       8.75858561       2.88600000       0.06188062      -0.17483917       0.01917716
Fe      13.07903275      12.18954693       9.18421056       2.71600000       0.01016166      -0.19025448       0.07334464
Fe       7.30313252      10.62765790      10.31736891       2.51700000       0.24586966      -0.05188020      -0.13316865
Fe       8.83746732       8.16287262       7.34352234       2.49900000       0.10104021       0.24997857       0.21013973
Fe       9.34561796      13.23911536       6.46749503       2.85100000       0.21507705       0.04373607      -0.04210353
Fe       5.00000000       9.90176243       6.84300611       2.88200000      -0.04127763       0.16719007       0.12572370
Fe       7.59767055       6.42487624      11.11792210       2.88100000      -0.05089795      -0.23834860      -0.12033377
Fe       8.44807207       8.62748423      11.50966634       2.39700000       0.13369982      -0.05068044       0.03837239
Fe      11.97587496       9.96007773       8.85240025       2.28300000       0.65406278      -0.23974722      -0.43494579
Fe       7.84077738      12.54931443      12.14235309       2.79100000      -0.03291425      -0.17674687       0.23272880
55
Lattice="19.289638929999995 0.0 0.0 0.0 19.437561070000005 0.0 0.0 0.0 19.312332970000003" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="0.3129711335519972 -2.0160469261580634 0.47114354644282036 -2.0160469261580634 -4.580592674040276 -1.991863945612573 0.47114354644282036 -1.991863945612573 0.4802556562159187" energy=-394.85247065 stress="-1.1941567335096145e-05 7.69232607691288e-05 -1.7976713444750325e-05 7.69232607691288e-05 0.0001747747635090195 7.600054726750386e-05 -1.7976713444750325e-05 7.600054726750386e-05 -1.8324390469098525e-05" free_energy=-394.96162566 "energy_our GAP"=-396.2026678983797 "binding_energy_our GAP"=-3.7229136327451524 "energy_GAP Dragoni"=-190287.53755892676 "binding_energy_GAP Dragoni"=1.0133356366200132 "energy_EAM Mendelev"=-183.7614507418019 "binding_energy_EAM Mendelev"=-3.3411172862145797 energy_Finnis-Sinclair=-189.8293491201527 binding_energy_Finnis-Sinclair=-3.4514427112755035 pbc="T T T"
Fe      14.28963893       8.34320066       8.67035681       2.84500000      -0.23060059      -0.05966178       0.21315488
Fe       5.70724138       9.67346604       8.80734577       2.84600000      -0.07514440      -0.02183639       0.16724964
Fe       7.21718013       7.86494843      13.36017514       2.83500000       0.10991694      -0.20549470       0.35361482
Fe       9.75436953      11.09129996      11.09674893       2.08100000       0.03310722       0.74277999       0.05536513
Fe      11.18486777       8.93769986      11.45535014       2.63600000      -0.30653375      -0.40840862      -0.32132607
Fe       9.29466433       7.92060107       7.95480531       2.17500000      -0.23390997      -0.08844157      -0.39634413
Fe      10.40080680      10.82834680      13.34983622       2.68800000       0.16939306      -0.63260571       0.21579455
Fe       6.33705237      12.61403181      11.43540184       2.85500000      -0.15815429      -0.12564006      -0.08072754
Fe      11.54699880       6.16313286      10.71161589       2.70300000       0.42947131       0.29230217       0.14610543
Fe       7.61120257       6.54745138      11.34432965       2.78500000      -0.35647671       0.05460012      -0.09195876
Fe      12.79406633       9.41931782      13.00373563       2.85700000       0.13509541       0.02208261       0.08305170
Fe      10.13156247      13.12774475      12.42272342       2.87200000       0.17688607       0.14485725       0.15039448
Fe      10.68901261       9.81910693       7.32180388       2.43900000       0.27257148      -0.11533772       0.15834047
Fe       7.41052845      10.60610490      10.42910739       2.50400000       0.22726065      -0.10445676       0.04518668
Fe      10.05418670      14.43756107       8.74507371       2.88400000      -0.30380428      -0.04578490      -0.27314434
Fe       5.95390742       8.54116734      11.32709531       2.83700000      -0.04036052       0.03642850      -0.13064933
Fe      13.52051530      10.01429540      10.36704472       2.70300000       0.05373488      -0.62215464       0.34021517
Fe       8.74124521       6.16696261       6.47874868       2.89100000      -0.07792073      -0.00089357      -0.12232588
Fe      13.23567179      12.34257182       9.51425426       2.89200000       0.13731497       0.21943917       0.16620556
Fe      12.20613339      11.08806490       5.86971640       2.86000000      -0.23854427      -0.13951914      -0.19877487
Fe      12.90591840       6.37616051       8.39081868       2.83700000       0.02370287       0.00660937      -0.12558251
Fe       9.61325298       7.43738980      10.23353954       2.20800000      -0.12902486      -0.75379696       0.24026787
Fe       9.52105153      13.55981273       6.60512012       2.87300000       0.08137697      -0.23451332       0.04795364
Fe       7.40494203       8.16622153       9.51439707       2.32000000      -0.21695655       0.36704525      -0.05637668
Fe      11.11646653       9.13885885       5.00000000       2.82600000       0.04465850       0.16789425      -0.10061959
Fe      12.87976500       8.58189713       6.65579486       2.81900000      -0.01477648      -0.05205644      -0.07216274
Fe       9.39879560       9.58833098       9.49571624       1.53300000       0.23321860      -0.17500350       0.09707843
Fe       8.87665258       8.76578800       5.75909747       2.84000000       0.26866749      -0.23356127      -0.01173723
Fe       6.32587742      10.29585944      12.84014416       2.82700000       0.22043447       0.06365712      -0.02378387
Fe      11.04002123      12.99382274      10.21180452       2.46100000      -0.01955086      -0.15905478       0.00817846
Fe       5.00000000      10.75049990      10.82252598       2.81100000      -0.16293954       0.18986691      -0.10283361
Fe      10.51609921       5.83399696       8.48865225       2.73800000      -0.00377896      -0.02825317      -0.04925996
Fe       7.46303486      12.22313583       6.64998817       2.90300000       0.16898958       0.00055980       0.20008500
Fe       9.20289960      11.86728227       8.57620532       2.63400000      -0.02472324      -0.10522665       0.06462579
Fe       7.81188149      10.06064200       7.61538257       2.53000000       0.27446610       0.06515979       0.25135761
Fe       6.98989908       7.74866199       7.14729176       2.91300000      -0.18276398      -0.02193753       0.11699775
Fe      11.73835802       8.25201466       8.98037811       2.61300000      -0.11958735       0.40162125       0.05247828
Fe       9.41963932       5.00000000      10.58154630       2.86400000       0.01411976      -0.15016164       0.05467154
Fe      11.42809017      12.44333833       7.72777098       2.67300000      -0.09722537      -0.07613687      -0.07374879
Fe       9.75187347       6.64446886      12.47078905       2.77200000       0.28742476       0.21210018       0.09099821
Fe       6.47077018      12.07177318       8.94135210       2.78200000       0.06789292       0.25695966      -0.32393257
Fe       8.60128665       9.03497418      11.97857139       2.61600000       0.21619510       0.21950754      -0.21427110
Fe       8.50256831      13.18479995      10.50638842       2.65100000      -0.14861034      -0.14108172      -0.08074077
Fe       8.18870254      11.74670025      12.74948785       2.60400000      -0.43705515      -0.16624697      -0.29609855
Fe      11.40263882      10.67603247       9.50194903       2.22900000       0.27698390       0.71624374       0.10538709
Fe      10.97317659       7.16676518       6.48806369       2.74800000       0.35950882       0.40505354       0.05417252
Fe      13.33997355       7.70263800      10.85829396       2.77300000       0.21909671      -0.06138197       0.11741033
Fe       8.04538558       5.91489534       8.80186996       2.82500000      -0.19391837       0.10425976       0.15031037
Fe       9.63265687      11.23009130       5.90730410       2.77700000      -0.26382969       0.43306279      -0.11868899
Fe      13.21865800      10.50345476       7.99567937       2.62700000      -0.14860409      -0.38199677      -0.49527962
Fe      10.33242358       8.49986169      13.79430191       2.77000000       0.02194674       0.05643768       0.23617884
Fe       8.32204426       9.81763351      14.31233297       2.84000000      -0.13909815      -0.07177882      -0.04345628
Fe      12.15411623       7.06710134      12.95772978       2.84100000      -0.12340641       0.22749902      -0.25359509
Fe      12.16086994      11.43427127      11.79536281       2.74300000      -0.05084675       0.12763126      -0.06842522
Fe       7.76353668      14.02673208       8.29859380       2.86100000      -0.02528964      -0.15123480       0.14301387
56
Lattice="18.23296728 0.0 0.0 0.0 18.41424243 0.0 0.0 0.0 19.490541820000004" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="7.571663016351208 0.8734436049582156 -1.5136712613106855 0.8734436049582156 6.878950434440481 -1.5620441068289836 -1.5136712613106855 -1.5620441068289836 3.8001577148766943" energy=-402.26719263 stress="-0.0002800178670538743 -3.2301994254639924e-05 5.597911543311418e-05 -3.2301994254639924e-05 -0.00025439973015988724 5.776805677877484e-05 5.597911543311418e-05 5.776805677877484e-05 -0.0001405387502705969" free_energy=-402.43482499 "energy_our GAP"=-404.08125586854965 "binding_energy_our GAP"=-3.734965473803908 "energy_GAP Dragoni"=-193748.70710285509 "binding_energy_GAP Dragoni"=0.9884046765128005 "energy_EAM Mendelev"=-188.0289082176595 "binding_energy_EAM Mendelev"=-3.357659075315348 energy_Finnis-Sinclair=-195.1589825999483 binding_energy_Finnis-Sinclair=-3.484981832141934 pbc="T T T"
Fe       9.27549362       6.36486845      10.82991344       2.42200000       0.20579538      -0.19160337      -0.08885295
Fe      10.99358291      12.48171201      12.02907449       2.81800000       0.00144825       0.02592172       0.21780280
Fe       7.19346782       9.77939250      11.04531659       2.36500000      -0.41092022       0.09630107       0.13670729
Fe      11.06918479       7.85959590       6.08827993       2.81400000       0.12027343      -0.21652303       0.06631840
Fe       5.82162555       6.90208260       8.78954957       2.85300000      -0.15655354      -0.04657259      -0.17060588
Fe      12.87539074       8.26320907       7.62827453       2.87500000       0.24119563      -0.07638161      -0.25150094
Fe      11.54239950      13.41424243       9.42716796       2.94300000       0.10460136      -0.18681573      -0.02637532
Fe       9.24379484      13.15752312       8.32082480       2.84200000       0.24750262       0.32415700       0.09807402
Fe       7.00491695       9.19092252       8.65713247       2.47800000       0.45515332      -0.01385542       0.18038216
Fe      13.14172466       7.10456242       9.88646116       2.87200000       0.21419777       0.05612866      -0.12685319
Fe      10.81523446       7.28263276       8.68545908       2.46200000      -0.66975693       0.68949597       0.32485411
Fe      11.92875128       5.75293134       7.59393135       2.95200000       0.22694056      -0.19936143      -0.03730923
Fe      11.02072120      10.06365530      11.57594100       2.23700000       0.60858165       0.01561073       0.47469430
Fe       8.79691090      12.69211269      13.28361099       2.91300000       0.05183855       0.28620157      -0.03318190
Fe       6.87826914      12.22383352      11.77832735       2.85800000      -0.09778545       0.06289174      -0.22177782
Fe       5.27692596      10.51889268      12.30949367       2.87900000      -0.08699886      -0.16612872       0.05386723
Fe      12.83030209       6.69703329      12.38121733       2.89200000      -0.04614495      -0.08659260      -0.09253990
Fe       6.36164259      11.31829419       7.63066618       2.86200000      -0.32944364      -0.02782819      -0.24098113
Fe      11.11047907       7.81765230      11.09141804       2.36200000       0.14980214      -0.32381507       0.12751997
Fe       5.00000000       9.09741350       7.68999434       2.95900000       0.10556727       0.00751091       0.17599507
Fe       8.76048818      10.91008236       7.54011484       2.42800000       0.13815199       0.05587591       0.13614492
Fe       9.03943856       8.60255327      12.30221767       2.45600000       0.09030448       0.11484901      -0.69327115
Fe       8.30790296       7.02673529       8.75828490       2.30700000      -0.34716534      -0.49600161       0.05252985
Fe       7.99899880       6.52323991      12.90930485       2.81000000       0.01071272       0.04274582       0.47948388
Fe      12.26703882       9.37873993       9.68904576       2.35200000       0.14775574       0.02631753      -0.21352681
Fe       5.40988290      10.94015605       9.86031268       2.84300000      -0.06318378       0.26203785      -0.22001441
Fe       6.94768364       7.33553698       6.68063648       2.79500000      -0.06422065      -0.13219700      -0.06476276
Fe      10.92033112      11.98551978       6.97376422       2.80400000      -0.19236052       0.20329910      -0.09358874
Fe       9.02939014      11.06055926      11.55244220       2.25000000      -0.36959096       0.43419868       0.30465005
Fe       7.32594080       5.15629177       9.93659892       2.92800000       0.02654677      -0.03050423       0.12164330
Fe       9.83133068      10.02212026       5.48805014       2.83900000      -0.06796329       0.20421505       0.14784500
Fe       7.14709500       7.43883590      10.81450379       2.40400000      -0.20816120       0.06152348      -0.17521551
Fe      12.73692000      11.28622558       8.25877089       2.89500000       0.15818657       0.11264686       0.02134094
Fe       6.45575610       8.44929803      12.91257190       2.83300000      -0.04079910      -0.24757677       0.37076216
Fe       7.17469291       9.64026320       6.05156164       2.87900000      -0.15300747       0.12528193      -0.02568757
Fe      11.53081003       5.49922109      10.50367879       2.87200000       0.02531387      -0.13755305      -0.09651040
Fe      10.89050152       9.68594315       7.85319526       2.31800000       0.16397806       0.32672502      -0.32884515
Fe      10.05088362      10.63227634      13.78153778       2.77600000      -0.00337996       0.04976965       0.02545762
Fe       9.41195790       6.17372501       6.69660608       2.77300000      -0.00428514      -0.08448534      -0.05225013
Fe       7.38943364       5.10444512       7.56005098       2.91200000      -0.04600668      -0.09033660       0.14808580
Fe      12.44800461      10.87083616      13.32166539       2.91800000       0.20961118       0.15544369      -0.01290194
Fe      11.38815775       8.56268642      13.52438404       2.80800000      -0.02363272      -0.12119305       0.04308807
Fe      10.46378868       6.42632835      12.94964595       2.81200000      -0.21847826      -0.13876989       0.36191430
Fe      12.17882537      10.10925520       5.91181501       2.87300000       0.31425292       0.02351171       0.09673649
Fe       7.79091937      11.62376217       9.56118822       2.44500000      -0.00382278      -0.06871586      -0.12179399
Fe       8.92887862       8.40246096      14.49054182       2.90100000      -0.08603881      -0.13764092       0.24384036
Fe       9.31697235       9.13894234       9.78280521       2.56700000       0.07506137       0.01167547       0.05951781
Fe      12.82308347      11.50835436      10.78332782       2.87100000       0.10302537       0.12769217      -0.01824138
Fe       9.14197358      13.35089987      10.76981393       2.85500000      -0.09723803       0.22349403      -0.10420083
Fe       7.59558179      10.48006272      13.48444380       2.81800000      -0.09206277      -0.13366758       0.05953195
Fe       9.72185920       5.00000000       8.81395626       2.85500000      -0.02114751      -0.17488294      -0.11370355
Fe      13.23296728       9.01417415      11.88554296       2.85300000       0.18383198      -0.04821384      -0.14957633
Fe      10.49694543      11.45656384       9.55836834       2.46900000      -0.37988675      -0.44373853      -0.14945567
Fe       5.10115072       8.67435403      10.43584438       2.88700000      -0.19267820      -0.06228566      -0.04464196
Fe       8.98234830       8.54918231       7.25107393       2.18300000       0.19271433      -0.09973017      -0.38172167
Fe       8.76972848       7.83336579       5.00000000       2.90400000      -0.09963181       0.05744850      -0.17889965
57
Lattice="19.236497340000003 0.0 0.0 0.0 19.088111799999997 0.0 0.0 0.0 19.03099901" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="8.292804374976887 0.505025072627293 -0.7630116641895397 0.505025072627293 8.748953297980714 -3.1324446524087532 -0.7630116641895397 -3.1324446524087532 4.549822192484009" energy=-409.64128682 stress="-0.00030418158252531156 -1.8524412112055708e-05 2.7987407516663225e-05 -1.8524412112055708e-05 -0.0003209132085220851 0.00011489864326448672 2.7987407516663225e-05 0.00011489864326448672 -0.00016688831089451883" free_energy=-409.81260457 "energy_our GAP"=-411.56854833548334 "binding_energy_our GAP"=-3.7397296098564574 "energy_GAP Dragoni"=-197208.836285525 "binding_energy_GAP Dragoni"=0.9826004388373804 "energy_EAM Mendelev"=-191.767488256177 "binding_energy_EAM Mendelev"=-3.3643418992311753 energy_Finnis-Sinclair=-199.2166684619573 binding_energy_Finnis-Sinclair=-3.495029271262409 pbc="T T T"
Fe      10.35690861       7.19224988       8.85378121       2.23900000      -0.05975877      -0.71164960      -0.13368594
Fe       8.22690930      13.44477878      10.93793588       2.83000000       0.13375772       0.20049258      -0.06243931
Fe      14.23649734      10.74571742      11.20722506       2.90200000       0.10070654       0.03336103       0.11256022
Fe       7.30138630      12.31574548      12.92521858       2.88600000      -0.20148098       0.20738646      -0.09838771
Fe      10.24568422       9.04530434       7.04829664       2.45200000      -0.17270936       0.18350219       0.38366078
Fe      10.54122659       8.68856221      13.65531135       2.82600000       0.09780287      -0.04642174       0.06863392
Fe      11.96789235       6.93166216       6.99524526       2.79700000       0.07175786       0.01083742      -0.08150767
Fe      10.48734010      10.40844286      11.90101124       2.15600000      -0.09767743       0.13661493       0.84895488
Fe      11.92508208      10.96216874       8.00010569       2.47900000      -0.19584978       0.18193802      -0.02098387
Fe       8.86755909      10.68737696      13.74676689       2.75200000      -0.03357882      -0.19545871      -0.44310498
Fe      10.36851975      12.09092392       9.95156154       2.48500000      -0.14609823      -0.38713132      -0.19020366
Fe       8.75208725       8.82328503      11.85937447       2.24000000      -0.12478499       0.13499899       0.04283643
Fe       8.58514296       7.02262612      10.44743347       2.36600000      -0.08467400      -0.22210778       0.22717910
Fe      14.05774905      10.02541823       8.86039807       2.85700000       0.06755681       0.20493258      -0.17723448
Fe       6.11101491      11.54162296      10.73063043       2.88300000      -0.37938674       0.03842739       0.05846703
Fe      11.05046442       8.04736410      11.10608109       2.48300000      -0.36242451       0.54063765      -0.63768252
Fe      12.01294127       8.66675373       8.73771458       2.25800000       0.66143566      -0.03424264      -0.02314887
Fe       6.38377154       6.84848793       9.43016503       2.86900000      -0.20251440      -0.06314445       0.09149302
Fe       8.64310603       5.42320105       8.60046166       2.86600000      -0.13630189      -0.18517992       0.12931825
Fe       5.97515211       8.44564276       7.69037018       2.80900000      -0.11582199      -0.00778351      -0.13207914
Fe      11.45345096      13.32788499       8.13683619       2.88100000       0.06169069       0.30471160       0.03969477
Fe       6.62383410       7.66412661      11.78537774       2.87300000      -0.23042301      -0.03572366       0.00205405
Fe      12.29833826       6.79003490      12.38012779       2.94500000       0.07342229      -0.21925876       0.17081234
Fe       7.94964288       8.21649776       5.83542672       2.77700000       0.00318289      -0.05481881      -0.11569667
Fe       7.84419428      11.89485090       9.02972947       2.45300000       0.09881297      -0.10728133       0.01319667
Fe       5.00000000       9.07799430      10.32723376       2.94600000       0.07761335      -0.00150841       0.00369609
Fe      12.62302794       9.50858689      12.62707475       2.80400000       0.22372653       0.02556268       0.10676882
Fe       9.19273285      13.84287631       8.72399537       2.87600000       0.16644727       0.14865655       0.01663115
Fe       8.43307889      11.08321921      11.17601073       2.28600000      -0.47791490       0.35221930       0.34505321
Fe       9.70095258       9.69067109       9.44539037       2.57100000       0.10919884      -0.17271566       0.16691663
Fe      10.64456711       8.27161623       5.00000000       2.94300000       0.00552790       0.07710788      -0.04110981
Fe       7.00158083       6.27349576       6.95609863       2.91200000      -0.03648300      -0.16367677       0.10066985
Fe       9.58781175       6.52391243       6.54490224       2.81800000       0.04764248      -0.06784317      -0.06312784
Fe      13.04640334      12.41557396       9.72514890       2.85700000      -0.05931133       0.10276514      -0.10161075
Fe      11.30373535      11.15479762      14.03099901       2.91300000       0.08446214      -0.09790596       0.10158686
Fe       7.15293247       9.32264989       9.91614149       2.45500000       0.59696939       0.11541963      -0.06652521
Fe       8.86827332      10.38420906       5.35274099       2.87300000       0.09919971       0.09206270      -0.16781627
Fe      14.10660618       7.67538502       8.16543538       2.88300000       0.11693463      -0.00189962       0.00844868
Fe       6.64788885       9.96621793      12.48233174       2.78200000      -0.21469208      -0.01403592       0.14098676
Fe      13.58933346       8.34095524      10.66711121       2.80500000       0.12242775      -0.06261891       0.06323497
Fe      10.54428056       5.55401299      10.64369418       2.84900000       0.06566576      -0.18660747       0.17470166
Fe       9.60843377       6.71133828      12.65725574       2.86900000       0.06571079      -0.18855669       0.19447467
Fe       9.73669520      11.70816963       7.41324647       2.57600000      -0.12848202      -0.10739223      -0.05671007
Fe      11.02718225      14.08811180      10.71592146       2.93000000      -0.05648475       0.13480429      -0.07535538
Fe      11.22714313      10.81920981       5.69756632       2.86200000       0.04933864      -0.06634233      -0.34849252
Fe       7.98719212       9.98171745       7.60626731       2.28600000      -0.23184265       0.42203207      -0.32939730
Fe      12.55602874       6.40345984       9.60090510       2.80800000       0.04937199      -0.12728035      -0.00294451
Fe       8.27782547       7.84113741       8.23144958       2.18200000      -0.33225312      -0.31841181      -0.29752782
Fe       7.99518580       8.46804462      13.98287463       2.88800000      -0.11548770      -0.36520052       0.28455987
Fe       5.76715514      10.76366412       8.35711021       2.88500000      -0.13465070       0.04606161      -0.07042425
Fe      11.01729259       5.00000000       8.14842152       2.90100000      -0.03198270      -0.10747726       0.06735672
Fe      12.22840092      12.14607113      11.96514761       2.78200000       0.14034056      -0.12047627       0.04203639
Fe      12.04025367      10.29557911      10.32877984       2.28000000       0.98473620       0.21916703      -0.08066261
Fe      12.82967920       9.14047168       6.51730673       2.88300000       0.02446800       0.06783081      -0.16301789
Fe       6.30413859      10.04593036       5.86623244       2.90500000       0.04272189       0.17148351       0.06918850
Fe       7.40305949      12.05511106       6.60932979       2.91900000      -0.04666967       0.17068081       0.02257434
Fe       9.85948380      12.70747536      12.54403701       2.79800000      -0.03289062       0.11645672      -0.11686956
58
Lattice="18.803756270000004 0.0 0.0 0.0 19.34176712 0.0 0.0 0.0 19.02675621" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="9.067056640962186 0.04437842502859869 -0.5818986916434542 0.04437842502859869 5.75909313771724 -0.9405400711458147 -0.5818986916434542 -0.9405400711458147 11.497023890169386" energy=-416.89072485 stress="-0.0013102700431065985 -6.413075728735538e-06 8.408951812861205e-05 -6.413075728735538e-06 -0.0008322399994416396 0.0001359163759930955 8.408951812861205e-05 0.0001359163759930955 -0.0016614218466568704" free_energy=-417.04703598 "energy_our GAP"=-419.07971209703567 "binding_energy_our GAP"=-3.744741039400619 "energy_GAP Dragoni"=-200669.26415760964 "binding_energy_GAP Dragoni"=0.9718465297933108 "energy_EAM Mendelev"=-195.4974975468031 "binding_energy_EAM Mendelev"=-3.3706465094276394 energy_Finnis-Sinclair=-203.3123619461846 binding_energy_Finnis-Sinclair=-3.5053855507962863 pbc="T T T"
Fe      10.31404384      10.56211815      14.02675621       2.95800000       0.13119583      -0.04631833       0.15785619
Fe       8.29018577       9.04717385      13.27822403       2.87700000       0.03761458       0.11149758       0.15498912
Fe       7.87233358      11.41361352      12.96080599       2.82500000      -0.03508005       0.08120111       0.21455032
Fe      10.48762583       7.82683871      12.93464857       2.84600000      -0.19158219      -0.11640571       0.18904886
Fe      12.27938369       9.28310511      12.57460831       2.89800000       0.19790777       0.06545506       0.11171418
Fe       9.82948477      12.81060747      12.52273909       2.82000000       0.09471249       0.15612435       0.06144029
Fe       5.84316758       9.98244132      12.47914841       2.88700000      -0.20972767      -0.23277945       0.24814166
Fe      12.03368441      11.78300278      12.35621616       2.87400000       0.04613056      -0.05043460       0.17901477
Fe      10.01065388      10.20729478      11.88679869       2.47800000      -0.25737438      -0.07479760      -0.76459487
Fe       7.61903890      13.77756604      11.87271794       2.92500000      -0.05893738       0.04849425       0.08135853
Fe      12.40531941       6.71926956      11.68108159       2.89800000       0.16692559       0.20762905       0.15424898
Fe       8.78734298       7.81661040      11.20224721       2.37000000       0.05292795      -0.05779359       0.21746965
Fe      11.59944456      14.08470614      11.23197841       2.91200000       0.07822807      -0.00003853       0.03748547
Fe       6.05814397      11.98647682      11.15278430       2.79900000       0.30536708      -0.30295319      -0.13538741
Fe       7.63709314       9.79268157      11.06579644       2.26000000      -0.27847890       0.15715712       0.29584424
Fe      10.26697447       5.91054908      10.96596952       2.85800000      -0.09822792      -0.01829935       0.26159236
Fe       6.33784514       7.75871275      11.02387574       2.86900000      -0.29630997      -0.21804421       0.04139406
Fe       8.51801057      11.94215632      10.64086048       2.21000000      -0.42968768       0.39036328       0.80668556
Fe      11.10206734       8.35390071      10.60811639       2.31500000       0.22639684      -0.27553290       0.17000257
Fe      12.30360970      10.32686327      10.37573557       2.36700000       0.07090666      -0.17501168       0.02375105
Fe      10.70566930      12.05367728      10.33390525       2.26700000       0.71085003       0.65436656      -0.18290355
Fe       5.31591533       9.68783352      10.02472256       2.83600000      -0.17990824      -0.03461985       0.00320749
Fe      13.07602345      12.58972719       9.92377496       2.85600000       0.21133229      -0.14411147       0.05809540
Fe       9.38787291      14.16126202      10.15599100       2.78700000      -0.13673003       0.16905498       0.02635689
Fe       7.72795928       6.07731902       9.79321545       2.87800000      -0.23493837      -0.09800227       0.04567273
Fe      13.43550840       8.24378338       9.83166681       2.88800000       0.19093351      -0.19062875       0.03791156
Fe       7.13470622      13.52964365       9.29720809       2.86700000      -0.01431858       0.07186671       0.06083551
Fe       9.59813971       9.94523840       9.30104655       2.54200000      -0.14214055       0.02420119      -0.01243520
Fe      11.98088346       6.41048502       9.20647729       2.83700000       0.17029042      -0.04263862      -0.18700391
Fe       9.67018010       7.34430940       9.06737020       2.24500000       0.44519091      -0.47404854       0.24847850
Fe       7.43965445       8.47913633       8.90646739       2.46700000       0.66010827       0.48060934      -0.04016482
Fe       7.14797434      11.02258179       9.12035763       2.17900000      -0.82921176       0.14562044       0.06901789
Fe       5.00000000      11.98897307       8.91815363       2.91300000      -0.11180489       0.04182105      -0.01964821
Fe       9.86400358       5.00000000       8.70506994       2.90800000      -0.04762550      -0.06691384       0.04554621
Fe      11.30089168      13.83535827       8.68033858       2.83800000      -0.08443404       0.14342144      -0.09581318
Fe       5.65172729       7.30741150       8.44713848       2.94200000      -0.13260176      -0.18423153       0.04040405
Fe      13.80375627      10.35863966       8.46245426       2.87300000       0.21581997      -0.13768139       0.11886193
Fe      11.53890154      11.31091125       8.28257283       2.32900000       0.24401075       0.17179565      -0.12596771
Fe       9.20087914      12.33713842       8.21857348       2.45900000       0.25645517      -0.81567797       0.46984112
Fe      11.65646244       8.82304668       8.16220938       2.48100000      -0.69005179       0.25216530       0.49364217
Fe       5.63336579       9.90070534       7.58068322       2.80900000      -0.06027512      -0.02849341      -0.08213341
Fe       8.15403378       6.34672140       7.42130293       2.79800000      -0.04378042      -0.20276734      -0.05296616
Fe       8.87990128      14.34176712       7.43963521       2.95100000      -0.08395810       0.30430144      -0.15428561
Fe      13.30217547      12.68472099       7.54509957       2.89200000       0.00256999      -0.11467537      -0.19749732
Fe      13.30057490       7.73031343       7.21547091       2.96900000       0.23224292       0.01791600      -0.19012405
Fe       8.06880294      10.33010379       7.22846238       2.26800000      -0.19429133      -0.06876249      -0.80852079
Fe       6.73384962      12.38618275       7.14833462       2.79800000      -0.16303001       0.20175242      -0.06652460
Fe       9.39357891       8.46484237       7.16149886       2.25500000      -0.22745083      -0.25921525      -0.61044505
Fe      10.86241648       6.50343168       7.04030451       2.82000000      -0.03259463      -0.07437654      -0.14512463
Fe      10.96838805      12.88157589       6.49465919       2.86800000       0.04494055       0.17636006      -0.19668173
Fe      10.32152059      10.53121213       6.47154377       2.36700000       0.25841351       0.21671670      -0.13253413
Fe      12.74477083      10.31084248       6.37804801       2.89400000       0.01337141       0.02466035      -0.14768201
Fe       7.00489336       8.22574641       6.36568043       2.82100000      -0.11673069      -0.07378631      -0.08764210
Fe       6.55079374      10.59165186       5.39901333       2.90600000       0.03435269       0.08424012      -0.09181710
Fe       8.66716517      12.16476652       5.72326693       2.87600000      -0.06757056       0.14395245      -0.16630587
Fe      11.25556880       8.43298745       5.60295885       2.87700000       0.19804146      -0.05732731      -0.08872781
Fe       9.10609091       7.03925782       5.27395522       2.91800000      -0.00560879       0.03649257      -0.09409992
Fe       8.69587286       9.45593251       5.00000000       2.88500000       0.15722482       0.05713082      -0.24742819
59
Lattice="18.36741635 0.0 0.0 0.0 18.36741635 0.0 0.0 0.0 18.36741635" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-2.3332494478025687 -0.0 -0.0 -0.0 -2.3332494478025687 -0.0 -0.0 -0.0 -2.3332494478025687" energy=-425.9872386 stress="0.00036995082333933906 0.0 0.0 0.0 0.00036995082333933906 0.0 0.0 0.0 0.00036995082333933906" free_energy=-426.15113658 "energy_our GAP"=-426.348756730686 "binding_energy_our GAP"=-3.7454788759449453 "energy_GAP Dragoni"=-204132.08542265123 "binding_energy_GAP Dragoni"=0.9208911777177491 "energy_EAM Mendelev"=-199.7189494240145 "binding_energy_EAM Mendelev"=-3.3850669393900765 energy_Finnis-Sinclair=-205.9064545323349 binding_energy_Finnis-Sinclair=-3.48993990732771 pbc="T T T"
Fe       5.00000000       7.82099359       7.82099359       2.79900000      -0.00033377      -0.00003365      -0.00003365
Fe       5.00000000       7.82099359      10.54642276       2.79900000      -0.00033377      -0.00003365       0.00003365
Fe       5.00000000      10.54642276       7.82099359       2.79900000      -0.00033377       0.00003365      -0.00003365
Fe       5.00000000      10.54642276      10.54642276       2.79900000      -0.00033377       0.00003365       0.00003365
Fe       7.82099359       5.00000000       7.82099359       2.79900000      -0.00003365      -0.00033377      -0.00003365
Fe       7.82099359       5.00000000      10.54642276       2.79900000      -0.00003365      -0.00033377       0.00003365
Fe       7.82099359       7.82099359       5.00000000       2.79900000      -0.00003365      -0.00003365      -0.00033377
Fe       6.42236479       6.42236479       6.42236479       2.78100000       0.00026746       0.00026746       0.00026746
Fe       7.78877549       7.78877549       7.78877549       2.35900000      -0.00018658      -0.00018658      -0.00018658
Fe       6.37308235       6.37308235       9.18370818       2.61700000       0.00015952       0.00015952      -0.00000000
Fe       7.78877549       7.78877549      10.57864086       2.35900000      -0.00018658      -0.00018658       0.00018658
Fe       6.42236479       6.42236479      11.94505156       2.78100000       0.00026746       0.00026746      -0.00026746
Fe       7.82099359       7.82099359      13.36741635       2.79900000      -0.00003365      -0.00003365       0.00033377
Fe       7.82099359      10.54642276       5.00000000       2.79900000      -0.00003365       0.00003365      -0.00033377
Fe       6.37308235       9.18370818       6.37308235       2.61700000       0.00015952       0.00000000       0.00015952
Fe       7.78877549      10.57864086       7.78877549       2.35900000      -0.00018658       0.00018658      -0.00018658
Fe       6.36460412       9.18370818       9.18370818       2.20600000       0.00065236       0.00000000      -0.00000000
Fe       7.78877549      10.57864086      10.57864086       2.35900000      -0.00018658       0.00018658       0.00018658
Fe       6.37308235       9.18370818      11.99433400       2.61700000       0.00015952       0.00000000      -0.00015952
Fe       7.82099359      10.54642276      13.36741635       2.79900000      -0.00003365       0.00003365       0.00033377
Fe       6.42236479      11.94505156       6.42236479       2.78100000       0.00026746      -0.00026746       0.00026746
Fe       7.82099359      13.36741635       7.82099359       2.79900000      -0.00003365       0.00033377      -0.00003365
Fe       6.37308235      11.99433400       9.18370818       2.61700000       0.00015952      -0.00015952      -0.00000000
Fe       7.82099359      13.36741635      10.54642276       2.79900000      -0.00003365       0.00033377       0.00003365
Fe       6.42236479      11.94505156      11.94505156       2.78100000       0.00026746      -0.00026746      -0.00026746
Fe      10.54642276       5.00000000       7.82099359       2.79900000       0.00003365      -0.00033377      -0.00003365
Fe      10.54642276       5.00000000      10.54642276       2.79900000       0.00003365      -0.00033377       0.00003365
Fe      10.54642276       7.82099359       5.00000000       2.79900000       0.00003365      -0.00003365      -0.00033377
Fe       9.18370818       6.37308235       6.37308235       2.61700000       0.00000000       0.00015952       0.00015952
Fe      10.57864086       7.78877549       7.78877549       2.35900000       0.00018658      -0.00018658      -0.00018658
Fe       9.18370818       6.36460412       9.18370818       2.20600000       0.00000000       0.00065236      -0.00000000
Fe      10.57864086       7.78877549      10.57864086       2.35900000       0.00018658      -0.00018658       0.00018658
Fe       9.18370818       6.37308235      11.99433400       2.61700000       0.00000000       0.00015952      -0.00015952
Fe      10.54642276       7.82099359      13.36741635       2.79900000       0.00003365      -0.00003365       0.00033377
Fe      10.54642276      10.54642276       5.00000000       2.79900000       0.00003365       0.00003365      -0.00033377
Fe       9.18370818       9.18370818       6.36460412       2.20600000       0.00000000       0.00000000       0.00065236
Fe      10.57864086      10.57864086       7.78877549       2.35900000       0.00018658       0.00018658      -0.00018658
Fe       9.18370818       9.18370818       9.18370818       1.51200000       0.00000000       0.00000000      -0.00000000
Fe      10.57864086      10.57864086      10.57864086       2.35900000       0.00018658       0.00018658       0.00018658
Fe       9.18370818       9.18370818      12.00281223       2.20600000       0.00000000       0.00000000      -0.00065236
Fe      10.54642276      10.54642276      13.36741635       2.79900000       0.00003365       0.00003365       0.00033377
Fe       9.18370818      11.99433400       6.37308235       2.61700000       0.00000000      -0.00015952       0.00015952
Fe      10.54642276      13.36741635       7.82099359       2.79900000       0.00003365       0.00033377      -0.00003365
Fe       9.18370818      12.00281223       9.18370818       2.20600000       0.00000000      -0.00065236      -0.00000000
Fe      10.54642276      13.36741635      10.54642276       2.79900000       0.00003365       0.00033377       0.00003365
Fe       9.18370818      11.99433400      11.99433400       2.61700000       0.00000000      -0.00015952      -0.00015952
Fe      11.94505156       6.42236479       6.42236479       2.78100000      -0.00026746       0.00026746       0.00026746
Fe      13.36741635       7.82099359       7.82099359       2.79900000       0.00033377      -0.00003365      -0.00003365
Fe      11.99433400       6.37308235       9.18370818       2.61700000      -0.00015952       0.00015952      -0.00000000
Fe      13.36741635       7.82099359      10.54642276       2.79900000       0.00033377      -0.00003365       0.00003365
Fe      11.94505156       6.42236479      11.94505156       2.78100000      -0.00026746       0.00026746      -0.00026746
Fe      11.99433400       9.18370818       6.37308235       2.61700000      -0.00015952       0.00000000       0.00015952
Fe      13.36741635      10.54642276       7.82099359       2.79900000       0.00033377       0.00003365      -0.00003365
Fe      12.00281223       9.18370818       9.18370818       2.20600000      -0.00065236       0.00000000      -0.00000000
Fe      13.36741635      10.54642276      10.54642276       2.79900000       0.00033377       0.00003365       0.00003365
Fe      11.99433400       9.18370818      11.99433400       2.61700000      -0.00015952       0.00000000      -0.00015952
Fe      11.94505156      11.94505156       6.42236479       2.78100000      -0.00026746      -0.00026746       0.00026746
Fe      11.99433400      11.99433400       9.18370818       2.61700000      -0.00015952      -0.00015952      -0.00000000
Fe      11.94505156      11.94505156      11.94505156       2.78100000      -0.00026746      -0.00026746      -0.00026746
60
Lattice="19.122883969999997 0.0 0.0 0.0 18.964784380000005 0.0 0.0 0.0 19.329617130000003" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="9.456586726443083 -2.226025416927431 -1.423487051398471 -2.226025416927431 8.294267953742766 0.27030691710291954 -1.423487051398471 0.27030691710291954 9.823886808896434" energy=-431.65208382 stress="-0.00035261708519870074 8.30040073444567e-05 5.3078967010226894e-05 8.30040073444567e-05 -0.00030927655763231574 -1.0079200876078593e-05 5.3078967010226894e-05 -1.0079200876078593e-05 -0.0003663129659868272" free_energy=-431.81643684 "energy_our GAP"=-433.8570910559832 "binding_energy_our GAP"=-3.7501802794652415 "energy_GAP Dragoni"=-207589.96857701385 "binding_energy_GAP Dragoni"=0.953936182027519 "energy_EAM Mendelev"=-202.2185345746654 "binding_energy_EAM Mendelev"=-3.3703089095777568 energy_Finnis-Sinclair=-209.7044908121654 binding_energy_Finnis-Sinclair=-3.4950748468694233 pbc="T T T"
Fe       7.92451051      10.33940891       5.77863350       2.83400000      -0.06608834       0.00669085      -0.10805332
Fe       7.56774370       5.57171031       7.51026458       2.91300000      -0.03500861      -0.06072065      -0.22342522
Fe      10.43000014      13.04498305      12.24092044       2.87000000       0.08628283       0.38980823      -0.02698265
Fe      12.29849848       5.55098877       9.37048916       2.86000000      -0.00995553       0.16498437      -0.15163419
Fe       6.74784822      13.96478438       8.80711745       2.91900000      -0.03039237      -0.11189352       0.15930274
Fe       7.04683335       8.32762710      10.34114607       2.26600000       0.02756251      -0.17531867       0.19995537
Fe       5.00000000       9.25986684       9.45362547       2.86500000      -0.29098238       0.02002204      -0.04600283
Fe      11.14880993      10.33479121       8.12500819       2.19000000       0.37543508       0.01012501      -0.63166406
Fe       8.47345002       9.19039854      12.25220333       2.45700000       0.01081418       0.01965494      -0.39976977
Fe      11.13629955       6.03779240      11.30591055       2.72300000       0.46252337      -0.25137967      -0.22257764
Fe       9.19936744       7.31335790      10.72597353       2.29200000      -0.24277866      -0.33825015       0.30869648
Fe      12.46593036      12.02410689      11.37762084       2.82300000      -0.05168740       0.34055587      -0.03785939
Fe       8.37764971      11.81855856      11.77303846       2.41200000       0.26668479       0.14670211      -0.03734095
Fe      11.81295453       9.88361366      10.20187788       2.26200000       0.43130271       0.27316614       0.47422989
Fe       9.13142118      11.31073004       7.68775753       2.17800000       0.00567629       0.42698419      -0.56649382
Fe       6.54219074      10.52794185      10.91659014       2.48200000      -0.21624077      -0.00987045      -0.17019042
Fe       5.48146763      11.64790093       8.93596393       2.87800000      -0.24577573      -0.01770503      -0.10792987
Fe      11.68666999      11.55131425      13.76139329       2.88900000      -0.03978256      -0.05198869       0.11488793
Fe       9.45494402       6.80052244       6.60299425       2.59100000       0.40731276      -0.30568555      -0.11151483
Fe      11.19180096      12.69044973       7.34919382       2.88800000       0.03077332       0.05858378      -0.06637752
Fe       9.06542701      13.67507479       8.11788349       2.79500000       0.06526312       0.24662341       0.03944003
Fe      11.64815225       8.43954800       6.57584884       2.77200000       0.20388417      -0.23791154      -0.19258812
Fe       6.37233178      12.98707584      10.95487013       2.94100000       0.00954897       0.09229069       0.22667353
Fe      14.12288397      10.34600643      10.60169050       2.88600000       0.22077405      -0.09853264      -0.17916761
Fe       9.38794477       9.05971557       7.36282160       2.24300000       0.25931434       0.20658223      -1.04817894
Fe       9.79713193       5.55720090       9.00691222       2.81200000       0.17703501      -0.24131025      -0.09060877
Fe       7.87401784      11.89173477       9.43774220       2.34100000      -0.45307075       0.35414827       0.27278386
Fe      10.50912204      10.74688470       5.68329636       2.79700000      -0.11182792      -0.07325897       0.31765620
Fe       9.21885354       9.71579901       9.88028962       2.56100000      -0.13732416       0.11705156      -0.19630721
Fe       5.94759637       8.67116947      12.45637327       2.88900000      -0.20422117       0.02365055       0.20699902
Fe       5.46249167       9.88277086       6.87331619       2.96100000      -0.21291612      -0.08805398      -0.10015867
Fe      10.35615203      12.05022253       9.81883717       2.47700000      -0.29063481      -0.65796390       0.16341401
Fe       7.32462121       8.05248802       6.40146248       2.84200000      -0.27517179      -0.02264077      -0.36248692
Fe      10.99307721       7.79270114       8.95392233       2.74600000      -0.00398495       0.17483577      -0.03034804
Fe      12.84378753      11.86781407       8.96931153       2.85800000       0.14363043       0.30278613       0.00307261
Fe       5.95617903       7.36045565       8.29621442       2.81600000      -0.21811480       0.03096705      -0.08255835
Fe       9.02150683      12.75344031       5.81241321       2.91700000       0.08848715      -0.03063358      -0.08643996
Fe      11.02917591       8.31940536      11.74776402       2.25900000      -0.25084229       0.11826079       0.09805570
Fe       5.27368713       6.85511156      10.66070254       2.90200000      -0.24179416       0.07690646       0.17601223
Fe       6.96266490      12.19889000       7.09759746       2.80600000      -0.14074796       0.10100809       0.03807024
Fe       8.38135854       7.52529335       8.60199327       2.16600000      -0.41041682      -0.41493900       0.05586992
Fe       8.82405351      13.90428147      10.51975014       2.88900000      -0.11029870       0.31271935      -0.03555120
Fe      13.36472766       9.47977909       8.40009499       2.62100000       0.06947411      -0.46291773      -0.06826305
Fe       9.49740110       6.98933100      13.13927382       2.85300000       0.02150299      -0.17238214       0.33418186
Fe      13.39148698       7.21715131       7.89850745       2.87400000      -0.11023535      -0.13500081       0.15882311
Fe      10.42976458      10.64491158      11.91704588       2.35100000       0.10647653       0.12815701       0.28650664
Fe       9.59665591       8.61638765       5.00000000       2.92400000      -0.06206657      -0.04793844      -0.13637094
Fe      12.77686034       9.81475534      12.50632799       2.85600000      -0.02105869      -0.32264495       0.25989968
Fe      13.06239553       7.79826670      10.33395637       2.84300000       0.08038205      -0.31799278       0.02241438
Fe      11.49848666       5.91287979       7.10767892       2.88800000       0.28365848      -0.00982175       0.29156074
Fe       9.23890099      11.14262324      13.96295864       2.83100000      -0.18655008       0.10479411       0.15072353
Fe      11.43947982      13.96205619       9.77624122       2.97800000       0.10775119       0.21893395      -0.00063502
Fe       7.86809485       8.60491126      14.32961713       2.92900000       0.18993215      -0.03714240      -0.12879904
Fe       7.25778337       5.72397532       9.88590650       2.73300000       0.14136102       0.37440408       0.05806053
Fe       6.90028545      10.73987404      13.34926754       2.83400000      -0.06254874      -0.25612167       0.23355473
Fe      12.79336633      10.79133188       6.46980038       2.91700000       0.04037037       0.17344764      -0.10676348
Fe       7.13567193       9.78675195       8.29339530       2.46700000       0.54155117       0.07313380       0.43913149
Fe       8.97468160       5.00000000      11.39158553       2.88000000       0.00087197      -0.06778007       0.15090562
Fe       7.31601979       6.71746161      12.21447050       2.78900000      -0.23603686      -0.06263685       0.27726589
Fe      10.50353110       9.17246038      13.94070442       2.86800000       0.11291791      -0.00754188       0.23489385
61
Lattice="19.296805169999995 0.0 0.0 0.0 19.02873108 0.0 0.0 0.0 19.296481659999998" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="12.525622853645308 1.5289905007050493 0.9596943073980894 1.5289905007050493 10.001609160505978 2.4228087178865327 0.9596943073980894 2.4228087178865327 9.11638936496577" energy=-439.30194344 stress="-0.0004889526159786541 -5.9685966427503625e-05 -3.7462811041413e-05 -5.9685966427503625e-05 -0.00039042473337780965 -9.457722577697971e-05 -3.7462811041413e-05 -9.457722577697971e-05 -0.00035586912366459617" free_energy=-439.45901308 "energy_our GAP"=-441.2894099800815 "binding_energy_our GAP"=-3.753481384489808 "energy_GAP Dragoni"=-211050.07895567152 "binding_energy_GAP Dragoni"=0.9493858698838267 "energy_EAM Mendelev"=-205.868766987813 "binding_energy_EAM Mendelev"=-3.374897819472344 energy_Finnis-Sinclair=-213.6736277974681 binding_energy_Finnis-Sinclair=-3.502846357335543 pbc="T T T"
Fe       6.53120678      11.90705095       6.95907751       2.90200000      -0.02694946       0.02419552       0.05708811
Fe       7.99305334      10.70148250       8.43418445       2.27400000      -0.31020013       0.18958950      -0.50414626
Fe      12.24898502      10.62145049      10.37768169       2.36100000      -0.35711629      -0.31926327      -0.26089251
Fe       9.66395056       9.49007838       9.99787674       2.57400000      -0.10236966      -0.32746264       0.12684700
Fe      11.87602922       8.14129653      10.18487791       2.26100000       0.87857175      -0.12175914       0.23993912
Fe       7.78753135      11.30927884      14.25571468       2.92300000       0.06717869       0.04479498       0.03299879
Fe       6.82573440       5.36673854      10.38594307       2.89300000      -0.34176458      -0.34680012      -0.10458570
Fe       6.59399998      11.65618929      12.00073717       2.84200000      -0.26296533       0.02110880       0.03783151
Fe      10.44023106      11.62911551       8.62462628       2.66700000      -0.16186231      -0.22204708       0.11549018
Fe       6.16721235      11.89389862       9.62101423       2.84600000      -0.25644442       0.18684659      -0.16862421
Fe       9.13095631       9.15199450      14.29648166       2.79200000      -0.08412300       0.14897887       0.13564378
Fe       7.07318655       9.58270205      10.48731095       2.48300000       0.75221843       0.05001022      -0.15945017
Fe       7.59167864       8.35929914       8.08359700       2.45500000      -0.18263639      -0.04252486      -0.29490818
Fe       8.00840063       7.24528761      10.03558023       2.24700000       0.15405797      -0.02050797       0.20883782
Fe      11.84123206      12.77452926       6.73727881       2.89100000      -0.12707508       0.10263355       0.34661466
Fe       8.93767198       7.48159409       6.21620333       2.85100000      -0.21444671      -0.36743970      -0.05496935
Fe      11.69696553       8.76095419      14.27045718       2.89800000       0.19146054       0.04158919       0.39018732
Fe      10.10419703       6.99043272      13.56787655       2.81800000       0.12676416       0.07678740       0.20591792
Fe      11.41276829      10.55964034       6.20536852       2.68000000       0.26910125       0.07410522       0.23178731
Fe      10.66430832      11.86524485      11.49960412       2.47100000       0.25986442       0.22145678       0.15361253
Fe      14.29680517      11.44944229      10.53807875       2.87200000       0.04669359      -0.13931026      -0.03977562
Fe      12.58919378      10.85705584      12.87365269       2.78800000       0.26077204      -0.06862857       0.23437269
Fe      12.82567744      12.90483249      11.62713388       2.84000000      -0.21172044      -0.12225647      -0.04942540
Fe      13.96074287       8.95130058       9.17092056       2.87400000       0.09696721       0.53069662       0.08148250
Fe       9.57871211       9.55508282       5.00000000       2.90500000       0.07423037       0.01158826      -0.02954694
Fe       9.60474137       9.48127954       7.40419147       2.27400000      -0.22485639      -0.05316800      -0.62565158
Fe      13.43573353       9.16703788       6.76533911       2.92600000       0.08227993      -0.19823057      -0.02248978
Fe       8.75966987      10.47506934      12.21818596       2.28700000      -0.02928137       0.59398147       0.61628990
Fe      11.28517653       7.96065855       6.34794444       2.84500000       0.06872991      -0.05298386      -0.34469207
Fe      10.92827004       9.21467070      12.24961603       2.49900000      -0.25540879       0.25789564      -0.62616251
Fe       7.49043535       9.85582592       6.15394234       2.84900000      -0.15900576      -0.19745123      -0.01230045
Fe      12.69197539       7.04650919       8.12672737       2.83800000      -0.06116217      -0.00167219      -0.18854736
Fe       9.31390438       5.10207741       9.91079980       2.84600000       0.09699491      -0.26043625      -0.05260167
Fe      11.63180389       9.40021895       8.35793677       2.26000000       0.65054903      -0.14268783      -0.58992493
Fe       8.53634410       8.27243539      12.09627532       2.21900000      -0.49219849      -0.44534515       0.68525448
Fe       8.08434731       5.94702063       8.01598759       2.89200000       0.04314654      -0.29477222      -0.14669600
Fe      10.13830160       7.08326455      11.07961969       2.24300000      -0.04170113      -0.91801376       0.21941065
Fe       7.38868174      13.81540583      10.63767860       2.89300000      -0.10433903      -0.05129370       0.13452821
Fe      13.12932927      11.22987818       8.11736217       2.75000000       0.08425552       0.24064077      -0.12957314
Fe      10.17592893      14.02873108       7.83009402       2.87100000       0.19601680      -0.04262712      -0.01793042
Fe      12.12492841      13.07065434       9.36663468       2.75800000       0.21756115       0.22440115       0.08270419
Fe       6.65430313       9.44193738      13.13108347       2.80100000       0.04705097       0.04008933       0.08037862
Fe      12.26610798       6.96860502      12.29624425       2.81200000       0.29503677      -0.20060148       0.11883217
Fe       8.54960152      11.75109498      10.33906195       2.30100000      -0.36024358       0.64385661       0.22241795
Fe      13.57647640       8.99041789      11.68970466       2.85700000       0.15526308      -0.01454996       0.18769880
Fe      13.84791300       6.73815807      10.33881108       2.93200000       0.17617272       0.19054202       0.13362955
Fe      10.09246026       7.30738257       8.56301609       2.48200000      -0.11666912       0.57832379       0.31919943
Fe       9.20192965      11.79247194       6.49880216       2.92300000       0.04784285       0.38259669      -0.45170553
Fe       5.70863087       7.72825853       9.53472109       2.90100000      -0.33882294       0.00147049       0.02289613
Fe       8.64239935      12.90204826      12.56946504       2.90300000       0.36554017       0.23662054      -0.04534480
Fe       8.34362310       5.75459054      12.23983341       2.83000000      -0.14615049       0.20128818      -0.42504386
Fe       5.00000000       9.71408993      11.17004716       2.93900000      -0.40348459       0.06487186      -0.06198768
Fe      11.70504820       5.63071197       9.91562431       2.78100000       0.05246360       0.07135974      -0.05002778
Fe       8.09109189      13.12090350       8.33821808       2.68700000       0.18863744       0.12689871       0.32726746
Fe       6.28389097       7.37813053      11.84359612       2.83300000      -0.30920936      -0.07132571       0.09795657
Fe      10.67789702       5.47141290       7.51445199       2.94200000       0.01036920      -0.24443063      -0.27590081
Fe      10.35815642      11.19170595      13.89056326       2.88400000       0.12207301       0.07338503       0.04301454
Fe       7.54262138       7.26817371      14.04215346       2.91700000      -0.08076361      -0.09905334       0.11191915
Fe      10.73976057       5.00000000      12.11644820       2.93100000      -0.01205413      -0.13786026      -0.01191029
Fe       5.70815412       9.93759181       8.29867655       2.87200000      -0.32355596      -0.29428142       0.00723049
Fe       9.86207188      13.76068479      10.22313856       2.81600000       0.02071666       0.16618124      -0.26446452
62
Lattice="18.597653629999996 0.0 0.0 0.0 19.314391649999997 0.0 0.0 0.0 19.89767242" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="7.330631243299453 3.4769902070463607 -2.0265699623238396 3.4769902070463607 8.55570087515865 -0.7449698441430193 -2.0265699623238396 -0.7449698441430193 11.489976257167443" energy=-446.83622426 stress="-0.0002763050866258153 -0.00013105420917648684 7.638518026738642e-05 -0.00013105420917648684 -0.00032248023301077494 2.8079295014014476e-05 7.638518026738642e-05 2.8079295014014476e-05 -0.00043307851393658284" free_energy=-447.00074831 "energy_our GAP"=-448.7270728801335 "binding_energy_our GAP"=-3.756762195416062 "energy_GAP Dragoni"=-214508.85283994736 "binding_energy_GAP Dragoni"=0.9665387029999692 "energy_EAM Mendelev"=-209.5754079953762 "binding_energy_EAM Mendelev"=-3.3802485160544546 energy_Finnis-Sinclair=-217.5807470648674 binding_energy_Finnis-Sinclair=-3.5093668881430227 pbc="T T T"
Fe       7.18760197       8.92194036      13.54590427       2.90300000      -0.01518619      -0.01046142       0.26019724
Fe       6.97577076       6.67758576       8.00146342       2.71700000      -0.00887118      -0.17080036      -0.27729514
Fe       6.95858023       7.14906385       5.69513510       2.89900000       0.12007609      -0.07495829       0.38064316
Fe       9.45688222       9.39041972      14.89767242       2.91800000      -0.04600516      -0.08080965      -0.09509830
Fe       5.74745748       8.25025227      11.54341190       2.86600000      -0.51003229      -0.11772535       0.31752646
Fe       9.18632891       6.49386937       6.96742685       2.74600000      -0.07465230       0.00477105      -0.63940366
Fe       7.16879328      10.58040482       8.72649691       2.26300000      -0.60677849       0.24602350       0.23351625
Fe       9.52176789      13.18624203      13.55570568       2.91900000      -0.03775642       0.05334898       0.04226705
Fe      11.64202501      14.15551105      10.06363915       2.91800000       0.11300320      -0.00398718       0.01730195
Fe       9.38981344       9.68602341       9.80964375       2.51200000      -0.05547734       0.29932361       0.32452110
Fe       8.09196981      11.13734909      13.79610998       2.79800000      -0.14555667       0.10698511       0.26238870
Fe       9.47081563      11.59161796      11.83005787       2.21100000       0.11689369       0.65037374       0.49207000
Fe       5.00000000       7.49259634       9.16220186       2.92400000      -0.03405950      -0.23900923       0.44689329
Fe       9.35458363      11.25621489       7.84157393       2.53300000       0.16812760      -0.23913223      -0.14874588
Fe       9.35513550       9.49646608      12.47812772       2.33000000       0.02511681      -0.39129522       0.82943231
Fe      13.46111157       6.95309249       9.27793310       2.89700000       0.16921871       0.12188197      -0.04876504
Fe       7.07371296       6.09643205      10.28493118       2.93600000      -0.02089067      -0.29717945      -0.10775923
Fe      11.53797155      12.93056774       7.94411880       2.85500000      -0.07962877       0.10009919      -0.37280764
Fe       5.72786928       9.00294117       7.39788426       2.81900000       0.09377227      -0.18204367      -0.10389705
Fe       9.12095645       8.08326605       5.09224781       2.79200000      -0.05030595      -0.08763183      -0.04104401
Fe      11.32711243       9.11562622       5.00000000       2.85200000       0.07853819       0.19853355       0.07496421
Fe      10.42815777       7.81997621      11.37182630       2.29600000       0.44920656      -0.34503747       0.31927977
Fe       9.07288092      10.44804473       5.48098891       2.76500000       0.23098114      -0.03327541      -0.27801728
Fe      11.29756713       6.88860492       5.65724120       2.91400000      -0.21005608       0.02427846       0.21658622
Fe      10.60654433      11.96725156       9.86944292       2.32600000       0.26508088       0.52620825      -0.09053136
Fe      11.42292471       6.43390014       7.96560942       2.67000000      -0.22453682      -0.16704958      -0.03590899
Fe       8.08698547       7.70766072      11.64233390       2.34200000      -0.32419081      -0.01780588      -0.03933179
Fe      12.77973384       8.42228111       7.36816079       2.94000000      -0.00493125       0.14501512      -0.42823346
Fe      11.88085793      10.51207883       8.50400146       2.50700000      -0.14988932      -0.04071047      -0.03476181
Fe      11.23843372      11.12431631       6.28884205       2.77900000       0.12381742       0.12316015      -0.26011690
Fe       7.27248239      14.31439165      10.19307160       2.92000000      -0.05432061       0.04785648       0.09391214
Fe      13.35063926      10.55257061      12.42651220       2.95600000       0.22970029       0.03945731       0.07448502
Fe       7.27973008      12.78224845      12.17702356       2.85400000      -0.04689482       0.17812254       0.07122707
Fe      11.58029690       8.74427827      13.38908409       2.84900000       0.02778494      -0.09875734       0.31573769
Fe       8.12392111       8.87637591       7.27500988       2.58300000      -0.35684624      -0.09902862       0.05106218
Fe       5.47681887      10.81465239      12.51450167       2.92600000      -0.31465863       0.06220158       0.23578229
Fe       5.04952400      11.36906181       7.91823903       2.92100000      -0.06024306       0.15636891       0.10507006
Fe       7.18037181      13.05124951       8.11745449       2.82400000      -0.31168603      -0.22352874      -0.42228395
Fe       9.48916250      13.96502506      11.20854405       2.77600000       0.13809279      -0.24455174      -0.07946200
Fe       9.32915163       5.62392294      11.46431894       2.86500000      -0.03379361      -0.18058769       0.11996766
Fe       7.17041084       8.47087404       9.59020501       2.36000000      -0.30152936      -0.39773652      -0.18598361
Fe       5.83181842      12.14762703      10.21954783       2.82900000      -0.00865635       0.23287706       0.13281978
Fe       9.27069342       7.24691652       9.28148756       2.50000000      -0.04372575       0.17988331      -0.43939429
Fe      11.51529681       6.18328601      12.76081088       2.90400000      -0.07926839       0.10816787       0.15020030
Fe      11.51585641       8.36240917       9.44257568       2.35700000       0.23356996      -0.23101811      -0.25541777
Fe      13.59765363       9.51853582       9.92727838       2.88000000       0.34698412       0.01990408       0.07095297
Fe      10.83236631      11.04561319      13.74376688       2.81500000       0.26107904      -0.02222131       0.22880417
Fe       5.10463236       9.85383921       9.87041412       2.76100000      -0.20621027       0.02911215      -0.09191399
Fe       8.26132232      12.10184090       9.99764554       2.27000000      -0.15336674       0.79936357      -0.17324339
Fe       9.41073183       5.00000000       9.07253281       2.91500000      -0.37005840      -0.20430112      -0.12884898
Fe       9.49584762       7.33331225      13.63263962       2.86100000      -0.15763805      -0.28445320       0.05056778
Fe       9.25147105      12.96939174       6.34800065       2.90800000       0.00785637      -0.01302333       0.00863173
Fe       7.02408286      11.27607857       6.49224143       2.70200000       0.10835753      -0.03478685      -0.35248288
Fe      11.55234776      10.14051753      11.25512896       2.48600000      -0.75602879      -0.24480614      -0.36816204
Fe      10.42195497       8.82918326       7.22704603       2.59200000       0.39838452      -0.11504866       0.22317844
Fe      12.86778787       7.83216514      11.50288222       2.78900000       0.15073524       0.01754252       0.18317105
Fe      12.98949487      11.96644846      10.13828385       2.89200000       0.35611584       0.07211636       0.22508669
Fe       7.23356127      10.27624948      11.37654879       2.47900000       0.92203992      -0.25817918      -0.67646858
Fe      11.44488087       5.89878518      10.31973507       2.77000000       0.27876930       0.19055728      -0.16208699
Fe       6.78736231       9.36574462       5.13464339       2.86800000       0.38598329       0.07880282      -0.10816339
Fe      11.67695794      12.65709627      12.07799505       2.88500000       0.03215759       0.20468099      -0.03769906
Fe       9.42815238      13.85454903       8.70063754       2.78800000       0.02228705       0.13392372      -0.07491631
63
Lattice="19.669707810000002 0.0 0.0 0.0 19.46235505 0.0 0.0 0.0 19.76166024" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="2.619746269582168 -1.9238809308903349 1.9978280096017227 -1.9238809308903349 4.698823149085849 2.388015718002355 1.9978280096017227 2.388015718002355 0.9975236762377081" energy=-454.04430921 stress="-2.1504351987608283e-05 1.579229759785545e-05 -1.639929684336585e-05 1.579229759785545e-05 -3.857058528862039e-05 -1.960217718338585e-05 -1.639929684336585e-05 -1.960217718338585e-05 -8.188235822246247e-06" free_energy=-454.22948093 "energy_our GAP"=-455.85978879083814 "binding_energy_our GAP"=-3.755098425212159 "energy_GAP Dragoni"=-217969.0526072809 "binding_energy_GAP Dragoni"=0.9605139373234124 "energy_EAM Mendelev"=-212.2189042716981 "binding_energy_EAM Mendelev"=-3.3685540360587 energy_Finnis-Sinclair=-219.135526084885 binding_energy_Finnis-Sinclair=-3.4783416838870633 pbc="T T T"
Fe      12.19795990       7.79495505      13.48866286       2.83200000       0.14317244      -0.03483726      -0.03954146
Fe      10.61046948       9.17645243      14.76166024       2.87400000       0.04905795      -0.20720580       0.06643650
Fe      12.58319492      10.33802650      13.98631882       2.95300000      -0.09948483      -0.18997650       0.16202711
Fe       8.52513647       9.21966270      13.60309380       2.66800000       0.11013149      -0.11002086      -0.01115993
Fe       7.60249851      11.40756710      13.81046861       2.90200000      -0.08966073       0.06291430      -0.04891732
Fe      10.13371886      11.41451370      13.71135259       2.71800000       0.02016111       0.15362934      -0.06876101
Fe       9.83113077       7.24336147      13.17788269       2.79700000       0.06197743       0.14232470       0.33456252
Fe      13.37992826       9.19626588      11.93318743       2.66300000      -0.17494855       0.35849177       0.17246153
Fe      10.81225273      13.57995454      13.01482169       2.89700000       0.14931944       0.22688812      -0.19842057
Fe       7.24583198       7.12287919      12.45663625       2.92600000      -0.10647807      -0.28685583       0.17200617
Fe      10.81619310       9.68744054      12.34729465       2.48300000       0.15354342      -0.21073327      -0.37735006
Fe       6.57932353       9.57937300      12.19367966       2.74200000      -0.00062255      -0.28943054       0.28939626
Fe       8.55345103      13.04303230      12.32674974       2.62800000       0.34791737       0.02600265      -0.08157982
Fe      12.52687526      11.88508298      12.16383238       2.67900000       0.00675201      -0.01135316       0.26831718
Fe       8.77949938      10.70385848      11.68383651       2.35100000      -0.38282742       0.41084842       0.13334029
Fe      11.80030765       5.63274347      12.37717286       2.88200000      -0.21853608       0.04169465      -0.12528767
Fe      14.66970781       9.03089788       9.83796971       2.85900000      -0.03805648      -0.07505301      -0.10184605
Fe       6.58406833      11.90573120      11.57605603       2.70500000      -0.06986977       0.26585730      -0.20803380
Fe       8.63924381       8.24457322      11.15991786       2.43700000       0.44987099       0.47704267      -0.35879834
Fe      11.16253483       7.68771047      11.17346417       2.51500000       0.31772057       0.64073516      -0.06702434
Fe       9.60986392       5.79585832      11.24457185       2.74900000      -0.10047416      -0.21577674      -0.22650259
Fe      10.58324552      12.14078683      10.94425965       2.49600000      -0.22895018      -0.09107197       0.03424132
Fe       6.12175545       8.18401492      10.25413880       2.69500000      -0.13006963       0.02777847       0.07535622
Fe      13.54018570       6.88546305      11.29434906       2.91600000       0.06768612      -0.04027142      -0.05601110
Fe      12.08807859      14.12262860      11.03837311       2.87400000       0.02892205       0.25483787       0.20970157
Fe       9.62906036      14.46235505      10.75869560       2.80200000      -0.15444194       0.13914268       0.12407780
Fe      14.37979087      11.20449390      10.73439303       2.90500000       0.03075439      -0.19002050      -0.10781514
Fe       7.18574207      14.01156228      10.41720430       2.80800000      -0.05488275       0.44234675       0.02897618
Fe       5.00000000      10.32538029      10.39239848       2.91000000      -0.22425101       0.07343097      -0.04855312
Fe      12.09056928      10.26688602      10.27361537       2.44300000       0.49814549      -0.42010373      -0.24841231
Fe       7.38005426      10.28845471       9.86086976       2.35300000      -0.21169638       0.20111293       0.11000830
Fe       9.83569356       9.68268208       9.67283485       2.15200000       0.15996369      -0.34495607       0.73290209
Fe       7.66635767       6.32465691       9.90152167       2.77700000      -0.23568115      -0.33014591      -0.16373304
Fe       8.60459788      12.33294148       9.50517378       2.57700000       0.25888526      -0.16552052       0.16347860
Fe      12.81841794      12.54423732       9.44860845       2.65300000       0.04276680      -0.25442692       0.46810882
Fe      10.03073232       7.21779423       9.03213212       2.38600000       0.03736945       0.37144701       0.04061019
Fe      11.81081347       5.71326888       9.84328748       2.87900000       0.09389907      -0.19829681       0.00870540
Fe      12.64736356       8.03648202       9.30374269       2.43600000      -0.02342233      -0.05538606       0.14691445
Fe       5.88974325      12.30341116       9.27537773       2.90500000      -0.22081894      -0.26883416      -0.00055392
Fe       7.96645904       8.40153734       8.65258097       2.28800000      -0.06535318      -0.33439879      -0.16052095
Fe      10.83570793      13.85762748       8.86080467       2.77500000      -0.04098963       0.07967522      -0.04518079
Fe       5.87746836       7.19899138       8.08895606       2.90600000       0.01277647       0.04229308       0.16729525
Fe      10.76485580      11.44212280       8.55745652       2.21800000       0.51537209       0.36082403      -0.49996844
Fe       8.45479963      14.42550433       8.34786771       2.89200000      -0.08499622       0.15541845       0.14938418
Fe      13.51610262      10.47926682       8.26589655       2.70000000      -0.19998816       0.10538624       0.15649183
Fe       5.97687510       9.82768750       8.06758819       2.80900000      -0.30460995       0.11276911      -0.11487033
Fe       9.57815107       5.00000000       8.95726878       2.82900000       0.10514681      -0.41211630       0.05913398
Fe      11.35826347       9.33562242       7.75007427       2.50100000       0.31201108      -0.04459239      -0.12857945
Fe       8.61655982      10.39902460       7.44858450       2.65900000       0.14330765       0.16553680      -0.19260276
Fe       8.11429082       6.31069673       7.43910457       2.85300000       0.16541598      -0.19479430       0.01635520
Fe       7.30928000      12.39904573       7.35937384       2.73000000      -0.34165192      -0.14524211       0.04200532
Fe      12.22479354      12.38596169       6.99839151       2.90500000      -0.02634164      -0.08496042      -0.19642375
Fe      11.75274359       6.80234073       7.37740101       2.89600000      -0.14491413      -0.20526054      -0.00302922
Fe       9.59914981       8.11217510       6.71150343       2.63400000       0.07609150       0.20907559       0.05990271
Fe      13.67939580       8.34415216       7.12201709       2.94600000      -0.06338848       0.06930978       0.12129163
Fe       9.69424273      12.84585522       6.97763862       2.60600000      -0.26571020      -0.03132854      -0.07471458
Fe       7.11423181       8.32332517       6.38236342       2.73600000       0.03681108       0.24058398      -0.39280598
Fe       6.55474896      10.62173690       5.85120627       2.86200000       0.00483444       0.02453620       0.12814630
Fe      10.59492625      10.75080873       5.92692498       2.71200000      -0.18011676      -0.13826339      -0.12301494
Fe      13.05164573      10.37714909       5.84949353       2.90200000       0.02725619      -0.11394438       0.24674641
Fe       8.45111072      11.92592239       5.21243822       2.89500000       0.08655847      -0.15152463      -0.07216392
Fe      11.74195458       8.42079723       5.52340792       2.89100000      -0.19213314       0.05229994      -0.20713737
Fe       8.67839251       9.55084441       5.00000000       2.85800000       0.16176805      -0.08753135      -0.13906723
64
Lattice="18.89011592 0.0 0.0 0.0 19.632546720000004 0.0 0.0 0.0 19.15824037" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="15.269526524980693 0.8180263661220988 0.6924638351172322 0.8180263661220988 14.84514088957447 -1.4428122753669 0.6924638351172322 -1.4428122753669 14.783704244179944" energy=-461.48912854 stress="-0.0005557242369167893 -2.9771524175769572e-05 -2.5201759578690264e-05 -2.9771524175769572e-05 -0.0005402790046753876 5.2510190766603405e-05 -2.5201759578690264e-05 5.2510190766603405e-05 -0.0005380430589291495" free_energy=-461.67017102 "energy_our GAP"=-463.82605968434746 "binding_energy_our GAP"=-3.766510944433451 "energy_GAP Dragoni"=-221430.07497973117 "binding_energy_GAP Dragoni"=0.9418242406254649 "energy_EAM Mendelev"=-217.0566951966144 "binding_energy_EAM Mendelev"=-3.3915108624471 energy_Finnis-Sinclair=-225.429601992888 binding_energy_Finnis-Sinclair=-3.522337531138875 pbc="T T T"
Fe       5.96535423       6.85163926      10.67049359       2.86000000       0.23702640       0.07608947      -0.02608658
Fe      11.96269609       7.06233852      12.06533033       2.77800000       0.12781027      -0.21617043       0.29487231
Fe      12.50308242      10.23140655       6.92456154       2.78300000       0.07150300       0.07511818      -0.16256835
Fe       5.97148489      10.72140348      12.21630695       2.79200000      -0.04819196       0.09543669       0.09269747
Fe       8.59409799      11.39492080       5.80776265       2.88400000       0.23520886       0.09691254       0.09255608
Fe       7.66127721       6.80250679      12.70000398       2.90000000      -0.06595738      -0.08463800       0.12352787
Fe       6.70531022      12.10149975       7.47881090       2.88600000      -0.32630202       0.25663697      -0.22912472
Fe      11.19180564      11.06710395       9.14648996       2.46600000       0.44891060       0.31321388      -0.19501431
Fe       7.25887978      13.36271899       9.45350821       2.76800000      -0.45460967       0.25630927       0.23304219
Fe       7.21666451      10.99901488       9.87760708       2.51400000       0.38093089       0.00209336       0.20210522
Fe       9.70589212       8.48989196      12.17814674       2.49900000       0.22399727       0.67363308      -0.82011352
Fe      13.30401871      10.77451267      12.25371153       2.94400000      -0.08840434       0.21702115       0.25676851
Fe       5.44369537       8.30400768      12.63724657       2.92900000      -0.10638293      -0.10808510       0.07914805
Fe       6.78693659       7.93287162       6.82441992       2.82000000      -0.08474453      -0.15572346      -0.24260156
Fe       9.21351288      14.48868127      11.88219250       2.90200000      -0.28716755      -0.02698323      -0.22871828
Fe       9.86157761       7.40166271      14.06359429       2.91400000       0.00001454      -0.21927170       0.35518430
Fe      10.06703891       9.98385611       7.34064491       2.32000000       0.34151006       0.22791326      -0.61748964
Fe       7.62714477       5.00000000      10.84216641       2.95000000      -0.04336803      -0.15843021      -0.08951897
Fe       9.21940482      14.63254672       9.32166042       2.82700000      -0.08571660       0.21598053      -0.12489882
Fe       5.46951662      10.02702382       8.03969620       2.85800000      -0.23874820       0.14634923      -0.16030524
Fe       9.37315096       9.67954685       9.85846437       2.49300000      -0.16340817      -0.42778022      -0.12840423
Fe      13.53527623       9.93413716       9.36770443       2.90600000       0.53656383       0.25587972      -0.10899769
Fe      10.83141499      11.03119040      11.99152248       2.45700000       0.16567924      -0.44944355       0.05726489
Fe       8.42598938       7.13961310      10.39681149       2.26500000      -0.23914781      -0.57841814       0.04813246
Fe       9.66947355      10.13573991      14.14498209       2.81100000      -0.03792958      -0.03566236       0.19610597
Fe      12.43546503      12.39354571      10.60353724       2.75800000      -0.06996117       0.22140427      -0.16225552
Fe       9.12747113       6.21402117       6.42878471       2.93100000       0.02421000      -0.39320915      -0.41766954
Fe       9.31499926      12.50832623      13.39114046       2.73700000       0.25581724       0.27733267       0.19766730
Fe       9.52813038       5.35923092       9.19333478       2.85500000       0.00934518      -0.27832034      -0.09048956
Fe      13.45927012       8.01897111       7.41624572       2.95000000       0.02105225      -0.02878861      -0.00464247
Fe       5.09559169       9.31622766      10.35885473       2.81100000      -0.18347722       0.00104213       0.02622165
Fe       9.02894003      12.06031826       8.34822454       2.41500000       0.10057922      -0.64789119      -0.08106455
Fe      13.89011592       8.49747777      11.66811682       2.89100000       0.22743090       0.05982251       0.08018801
Fe      10.61537835       7.38959419      10.09690132       2.32900000       0.57340510      -0.65798237       0.26479509
Fe       6.49675657      10.12754659       5.73520622       2.93600000       0.04330199       0.08217054      -0.01590731
Fe       5.00000000       7.57995448       8.51689077       2.93600000      -0.02323525      -0.17343178      -0.02808328
Fe       9.59808550      12.52985400      10.60960651       2.66300000       0.19069845       0.36371541       0.26523509
Fe       7.31247111      11.39121233      14.12022632       2.91400000       0.14639434       0.16029682      -0.06869222
Fe       8.76423021       8.75731468       5.65519238       2.85200000      -0.15997184       0.04180845      -0.25074235
Fe      11.68700432      11.46949039      14.15824037       2.89400000       0.02400813      -0.11202117       0.20269847
Fe      11.85755750       9.31471147      10.83915835       2.42200000       0.04037729      -0.33476554       0.26727687
Fe      13.15737948      12.15827046       8.24484365       2.89200000       0.23376133      -0.15279699      -0.15922746
Fe       8.51423056      10.72249505      12.02741018       2.37100000      -0.32735078       0.38987827       0.48499322
Fe      10.91757212      12.05031247       6.59035525       2.79700000       0.30240263       0.53129629      -0.04595544
Fe      11.36646282      13.34882184      12.60330450       2.83700000       0.31602065       0.08054989      -0.25250843
Fe       9.83707664       5.84640032      11.88982974       2.88400000      -0.03391216      -0.18162560       0.14083668
Fe      11.54359510       8.71930882       8.54513828       2.27200000       0.37818681      -0.21566685      -0.54786393
Fe      11.12819089       8.04767013       6.20847853       2.86100000       0.06372559      -0.16447114      -0.23982959
Fe       5.14709774      11.81692743      10.02185918       2.94100000      -0.17697137       0.29082556      -0.05093158
Fe       7.35114071       8.92123712      11.33946927       2.29500000      -0.79140675      -0.27856785       0.72024275
Fe      10.69989193      10.18738442       5.00000000       2.94400000      -0.05534166      -0.02760268      -0.06720267
Fe      11.77302683       5.28032829      10.31893728       2.94300000      -0.04659805      -0.05468858      -0.09517834
Fe       7.09362724       8.53767986       9.13971642       2.29700000      -0.87440024      -0.54945889      -0.31328257
Fe       9.20382953       7.70534678       7.97512485       2.48200000      -0.01896626       0.94597259       0.92394425
Fe      11.40590383       6.34479846       7.95310401       2.89500000       0.26162781      -0.27994679      -0.02852154
Fe      11.11987055      13.43130217       8.52631507       2.70100000       0.00209824       0.45418905       0.23877436
Fe      11.31909954      14.62160055      10.57361133       2.90600000       0.01254411      -0.20292129       0.13919061
Fe       8.84706208      13.77622230       6.99191151       2.89500000      -0.08183293       0.09793922      -0.17708810
Fe      11.81904786       9.09712872      13.34517027       2.83100000       0.27498894      -0.02688492       0.53188944
Fe       7.29971220      12.76775620      11.83980056       2.82700000      -0.20421959       0.25421480      -0.00528564
Fe       7.54856069       9.02477428      13.70704383       2.77300000       0.03943742      -0.03177672       0.29818121
Fe      13.13224080       7.23620457       9.72707900       2.83400000      -0.23522378       0.29426571       0.06215461
Fe       7.87864084       9.99882837       7.68167049       2.28600000      -0.35868600       0.13070469      -0.67365088
Fe       7.27633430       6.13474635       8.44900220       2.91600000      -0.39893476      -0.33259139       0.03421995
65
Lattice="21.08823249 0.0 0.0 0.0 21.08823249 0.0 0.0 0.0 21.08823249" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-2.5407420630869364 0.0 0.0 0.0 -2.5407420630869364 0.0 0.0 0.0 -2.5407420630869364" energy=-470.23270662 stress="0.0002628741891076283 -0.0 -0.0 -0.0 0.0002628741891076283 -0.0 -0.0 -0.0 0.0002628741891076283" free_energy=-470.36343889 "energy_our GAP"=-470.8773058911557 "binding_energy_our GAP"=-3.76349500634484 "energy_GAP Dragoni"=-224886.1176669183 "binding_energy_GAP Dragoni"=1.0003201540284863 "energy_EAM Mendelev"=-220.8584943586933 "binding_energy_EAM Mendelev"=-3.397822990133743 energy_Finnis-Sinclair=-227.5235266975982 binding_energy_Finnis-Sinclair=-3.500361949193818 pbc="T T T"
Fe       6.29903557       9.16005882       9.16005882       2.80200000      -0.00002561      -0.00005619      -0.00005619
Fe       6.29903557       9.16005882      11.92817367       2.80200000      -0.00002561      -0.00005619       0.00005619
Fe       6.29903557      11.92817367       9.16005882       2.80200000      -0.00002561       0.00005619      -0.00005619
Fe       5.00000000      10.54411624      10.54411624       2.80900000      -0.00033588       0.00000000      -0.00000000
Fe       6.29903557      11.92817367      11.92817367       2.80200000      -0.00002561       0.00005619       0.00005619
Fe       9.16005882       6.29903557       9.16005882       2.80200000      -0.00005619      -0.00002561      -0.00005619
Fe       9.16005882       6.29903557      11.92817367       2.80200000      -0.00005619      -0.00002561       0.00005619
Fe       9.16005882       9.16005882       6.29903557       2.80200000      -0.00005619      -0.00005619      -0.00002561
Fe       7.78692658       7.78692658       7.78692658       2.85600000      -0.00016942      -0.00016942      -0.00016942
Fe       9.13460899       9.13460899       9.13460899       2.41900000       0.00007566       0.00007566       0.00007566
Fe       7.69539849       7.69539849      10.54411624       2.73800000      -0.00008868      -0.00008868       0.00000000
Fe       9.13460899       9.13460899      11.95362350       2.41900000       0.00007566       0.00007566      -0.00007566
Fe       7.78692658       7.78692658      13.30130591       2.85600000      -0.00016942      -0.00016942       0.00016942
Fe       9.16005882       9.16005882      14.78919692       2.80200000      -0.00005619      -0.00005619       0.00002561
Fe       9.16005882      11.92817367       6.29903557       2.80200000      -0.00005619       0.00005619      -0.00002561
Fe       7.69539849      10.54411624       7.69539849       2.73800000      -0.00008868       0.00000000      -0.00008868
Fe       9.13460899      11.95362350       9.13460899       2.41900000       0.00007566      -0.00007566       0.00007566
Fe       7.69356680      10.54411624      10.54411624       2.44000000       0.00067581       0.00000000       0.00000000
Fe       9.13460899      11.95362350      11.95362350       2.41900000       0.00007566      -0.00007566      -0.00007566
Fe       7.69539849      10.54411624      13.39283400       2.73800000      -0.00008868       0.00000000       0.00008868
Fe       9.16005882      11.92817367      14.78919692       2.80200000      -0.00005619       0.00005619       0.00002561
Fe       7.78692658      13.30130591       7.78692658       2.85600000      -0.00016942       0.00016942      -0.00016942
Fe       9.16005882      14.78919692       9.16005882       2.80200000      -0.00005619       0.00002561      -0.00005619
Fe       7.69539849      13.39283400      10.54411624       2.73800000      -0.00008868       0.00008868      -0.00000000
Fe       9.16005882      14.78919692      11.92817367       2.80200000      -0.00005619       0.00002561       0.00005619
Fe       7.78692658      13.30130591      13.30130591       2.85600000      -0.00016942       0.00016942       0.00016942
Fe      11.92817367       6.29903557       9.16005882       2.80200000       0.00005619      -0.00002561      -0.00005619
Fe      10.54411624       5.00000000      10.54411624       2.80900000       0.00000000      -0.00033588      -0.00000000
Fe      11.92817367       6.29903557      11.92817367       2.80200000       0.00005619      -0.00002561       0.00005619
Fe      11.92817367       9.16005882       6.29903557       2.80200000       0.00005619      -0.00005619      -0.00002561
Fe      10.54411624       7.69539849       7.69539849       2.73800000       0.00000000      -0.00008868      -0.00008868
Fe      11.95362350       9.13460899       9.13460899       2.41900000      -0.00007566       0.00007566       0.00007566
Fe      10.54411624       7.69356680      10.54411624       2.44000000       0.00000000       0.00067581      -0.00000000
Fe      11.95362350       9.13460899      11.95362350       2.41900000      -0.00007566       0.00007566      -0.00007566
Fe      10.54411624       7.69539849      13.39283400       2.73800000       0.00000000      -0.00008868       0.00008868
Fe      11.92817367       9.16005882      14.78919692       2.80200000       0.00005619      -0.00005619       0.00002561
Fe      10.54411624      10.54411624       5.00000000       2.80900000       0.00000000       0.00000000      -0.00033588
Fe      11.92817367      11.92817367       6.29903557       2.80200000       0.00005619       0.00005619      -0.00002561
Fe      10.54411624      10.54411624       7.69356680       2.44000000       0.00000000       0.00000000       0.00067581
Fe      11.95362350      11.95362350       9.13460899       2.41900000      -0.00007566      -0.00007566       0.00007566
Fe      10.54411624      10.54411624      10.54411624       1.89200000       0.00000000       0.00000000      -0.00000000
Fe      11.95362350      11.95362350      11.95362350       2.41900000      -0.00007566      -0.00007566      -0.00007566
Fe      10.54411624      10.54411624      13.39466569       2.44000000       0.00000000       0.00000000      -0.00067581
Fe      11.92817367      11.92817367      14.78919692       2.80200000       0.00005619       0.00005619       0.00002561
Fe      10.54411624      10.54411624      16.08823249       2.80900000       0.00000000       0.00000000       0.00033588
Fe      10.54411624      13.39283400       7.69539849       2.73800000       0.00000000       0.00008868      -0.00008868
Fe      11.92817367      14.78919692       9.16005882       2.80200000       0.00005619       0.00002561      -0.00005619
Fe      10.54411624      13.39466569      10.54411624       2.44000000       0.00000000      -0.00067581      -0.00000000
Fe      11.92817367      14.78919692      11.92817367       2.80200000       0.00005619       0.00002561       0.00005619
Fe      10.54411624      13.39283400      13.39283400       2.73800000       0.00000000       0.00008868       0.00008868
Fe      10.54411624      16.08823249      10.54411624       2.80900000       0.00000000       0.00033588       0.00000000
Fe      13.30130591       7.78692658       7.78692658       2.85600000       0.00016942      -0.00016942      -0.00016942
Fe      14.78919692       9.16005882       9.16005882       2.80200000       0.00002561      -0.00005619      -0.00005619
Fe      13.39283400       7.69539849      10.54411624       2.73800000       0.00008868      -0.00008868       0.00000000
Fe      14.78919692       9.16005882      11.92817367       2.80200000       0.00002561      -0.00005619       0.00005619
Fe      13.30130591       7.78692658      13.30130591       2.85600000       0.00016942      -0.00016942       0.00016942
Fe      13.39283400      10.54411624       7.69539849       2.73800000       0.00008868       0.00000000      -0.00008868
Fe      14.78919692      11.92817367       9.16005882       2.80200000       0.00002561       0.00005619      -0.00005619
Fe      13.39466569      10.54411624      10.54411624       2.44000000      -0.00067581       0.00000000      -0.00000000
Fe      14.78919692      11.92817367      11.92817367       2.80200000       0.00002561       0.00005619       0.00005619
Fe      13.39283400      10.54411624      13.39283400       2.73800000       0.00008868       0.00000000       0.00008868
Fe      13.30130591      13.30130591       7.78692658       2.85600000       0.00016942       0.00016942      -0.00016942
Fe      13.39283400      13.39283400      10.54411624       2.73800000       0.00008868       0.00008868       0.00000000
Fe      13.30130591      13.30130591      13.30130591       2.85600000       0.00016942       0.00016942       0.00016942
Fe      16.08823249      10.54411624      10.54411624       2.80900000       0.00033588       0.00000000       0.00000000
66
Lattice="19.380602090000004 0.0 0.0 0.0 19.382425990000005 0.0 0.0 0.0 20.274779789999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="9.46301898546641 -0.6090826386416298 -2.071331573179225 -0.6090826386416298 10.021553978118378 -1.3600999813328511 -2.071331573179225 -1.3600999813328511 2.0056995178772987" energy=-477.41268529 stress="-0.00032798080010530635 2.1110325516491274e-05 7.179072426020512e-05 2.1110325516491274e-05 -0.0003473391839422352 4.713999631469345e-05 7.179072426020512e-05 4.713999631469345e-05 -6.95159688102222e-05" free_energy=-477.5966646 "energy_our GAP"=-478.7934199273602 "binding_energy_our GAP"=-3.773674518340677 "energy_GAP Dragoni"=-228349.0633582889 "binding_energy_GAP Dragoni"=0.952452491517306 "energy_EAM Mendelev"=-223.6922278469667 "binding_energy_EAM Mendelev"=-3.3892761794994954 energy_Finnis-Sinclair=-231.8421128156263 binding_energy_Finnis-Sinclair=-3.512759285085247 pbc="T T T"
Fe      11.97649553       8.64273890       8.37193943       2.37800000       0.14441185      -0.24976301      -0.09079005
Fe      12.82070200       6.18029184      11.28552486       2.84600000       0.35750684      -0.22847129       0.02050841
Fe      11.69479695      10.74871510       7.09939805       2.52600000       0.05271350      -0.23383531       0.07686179
Fe      11.62064713       7.41715585      12.74627811       2.52100000      -0.26214871       0.04559767      -0.02539607
Fe      10.57209656       8.76201358       6.30628533       2.55300000       0.06287015      -0.08319472       0.20225337
Fe       9.89386022       9.54085903       8.94126939       2.32300000      -0.63467103       0.54660278      -0.54940948
Fe       8.01620673       5.44544504      11.45089715       2.78700000       0.09239277      -0.06655778      -0.08897284
Fe       6.80224424       7.47214623      12.17051268       2.74100000      -0.52600712       0.15171952      -0.31892023
Fe      12.20025344       9.76747929      12.00612307       2.33200000       0.38657293       0.02056636       0.11535478
Fe       6.04825065      11.09912188      10.21120312       2.71700000      -0.11046004       0.14371390       0.18350582
Fe       5.00000000      10.07328499       8.24161762       2.89500000      -0.25480481      -0.10035128       0.12936870
Fe       8.22172517       7.49204499       9.74150201       2.68600000       0.26362719       0.12571057      -0.01854113
Fe       7.82989869      11.82593310       5.41881566       2.93800000       0.00192262       0.26521671      -0.29308254
Fe       6.04351841       7.87234360       7.96410429       2.71900000      -0.22270796      -0.12245558      -0.04208676
Fe      11.63915353      13.24834782      10.35135541       2.71800000       0.18746932       0.21209734      -0.04984153
Fe      10.09181995       9.41134495      12.87346164       2.29200000       0.05262285       0.00760106       0.20080970
Fe      11.22844800      11.37549230      13.74543435       2.75100000       0.00035264       0.23494662       0.12024436
Fe      12.77629755      12.07639199      12.04584742       2.71500000      -0.17737369       0.31244123      -0.16597585
Fe       8.01455216       6.31342764      13.91514492       2.89300000      -0.20137338       0.08023007      -0.01852336
Fe       6.82975957      13.41864221       9.64307284       2.90500000      -0.15317907       0.10587068      -0.05935994
Fe       8.39895956       8.36478170       7.28589316       2.33700000       0.18404936      -0.60252625      -0.30121689
Fe       8.38532657      11.48326489       9.52643311       2.22500000      -0.17205487       0.94352921       0.16563201
Fe      12.20069267      10.72446157       9.74404826       2.48000000      -0.33089715      -0.00834704       0.16383618
Fe      13.96678499      10.19865765       8.40975378       2.89400000       0.39196945       0.05002657      -0.21707807
Fe      10.87005239       8.31247720      10.55371708       2.37900000      -0.00766882      -0.22858607       0.10693249
Fe      10.47029732       5.92847787      10.64289695       2.61500000      -0.39453222      -0.02403102       0.12070983
Fe       9.31032121       6.71770826       5.83106703       2.95200000       0.02872879       0.12729812      -0.08716700
Fe       6.56792361       9.81355238       6.34768853       2.75600000       0.03595539       0.16158600       0.06288067
Fe       8.78837661       5.00000000       9.22799140       2.87600000      -0.03098546      -0.06913124       0.01664538
Fe      10.11343639       5.48287608      13.04681794       2.93900000       0.07764760      -0.06169822       0.02862626
Fe      10.41575428      11.97482935       8.69145731       2.27300000       0.32168214       0.42847563       0.19186794
Fe       9.23233516      13.62490715      10.23069975       2.74200000       0.10232598       0.09552514       0.18068506
Fe       6.82359652       7.49568257       5.63140421       2.89600000       0.07597072      -0.16860893      -0.13125570
Fe      13.90936924       8.33152908      12.82340960       2.94000000       0.07608482      -0.14484856      -0.02373918
Fe       6.31074931      10.21415095      12.51340136       2.87900000      -0.12805140      -0.10530947       0.04340998
Fe      10.23547829      11.25397523      11.21742116       2.65800000       0.01363099      -0.22409727      -0.26400563
Fe      13.11199453       8.94876852       6.21560119       2.94900000       0.03221056       0.18176266       0.10299240
Fe      12.58724812      12.76810040       7.98012525       2.83900000       0.21223606      -0.00044202       0.00599026
Fe       8.54348093      13.34672260       7.81984758       2.79100000      -0.32858664       0.06755919      -0.06411528
Fe      10.39560625      12.84958545       6.40684902       2.86800000       0.33899562      -0.04534725      -0.33005907
Fe       6.34402915       6.09192070       9.73711919       2.87700000       0.03887184      -0.03201430       0.31201558
Fe       7.38779321       9.69144345       8.76732650       2.23000000      -1.08779188      -0.43014369       0.05894242
Fe       9.92162214       7.65069609      14.57809294       2.84100000       0.15068481      -0.50828887      -0.08331111
Fe      12.31361899       6.33422802       8.99279412       2.77200000       0.28201625      -0.10638900       0.32348160
Fe       8.17666974       9.62807196      11.22451366       2.67600000       0.22410896       0.07474441      -0.14975579
Fe       9.15862703       7.48044182      12.08048707       2.34800000       0.07592133      -0.57180190       0.20402335
Fe       6.62741558      11.83926300       7.76021757       2.73600000      -0.07430339       0.14527269      -0.08147687
Fe       8.94411661      10.82594646       7.01939405       2.49400000       0.19970833      -0.37021803       0.66687837
Fe      10.08603264       6.85877888       8.22484422       2.59800000       0.08445712       0.15692751       0.11342069
Fe       5.87110966       8.62698528      10.32201745       2.79300000      -0.03363125       0.08146909       0.02956719
Fe       8.49973177       9.20853565       5.00000000       2.88100000       0.03641926       0.12310633      -0.27893933
Fe       7.58204895       6.09183113       7.52560508       2.75200000       0.32192745      -0.35349588       0.13303569
Fe      13.41770448       8.33214457      10.33973833       2.61500000      -0.17339402       0.11817793      -0.11185722
Fe      14.38060209      10.39197958      11.09008473       2.87500000       0.13600248      -0.06612562       0.18714955
Fe       7.90563744       8.90384617      13.81230344       2.75600000      -0.05538800      -0.03000107       0.18021766
Fe      13.74961702      10.58066838      13.68421849       2.86600000       0.09897509       0.14533403      -0.09915187
Fe      10.09677875      13.20792517      12.52200627       2.87100000       0.12767611       0.03016807       0.01226893
Fe       8.73074726      11.22131291      13.48703361       2.73500000      -0.42047296       0.33443490      -0.21451628
Fe      13.96464742      12.44994043       9.88677511       2.84400000       0.12151331      -0.11369416       0.04616614
Fe      10.32849669      10.83320949       5.03985949       2.88700000      -0.08488860       0.12956628      -0.27366289
Fe      14.14729770       7.68925859       8.05715470       2.91500000      -0.13192180       0.10191691      -0.20904201
Fe       7.67443178      12.26151257      11.64914689       2.76800000       0.27725340       0.00810008       0.37538510
Fe      11.98872699       6.84635930       6.62860831       2.91200000       0.15518351      -0.22020777      -0.13849857
Fe       9.77616744       9.98789706      15.27477979       2.90900000      -0.10406368       0.05179495       0.03389175
Fe      11.97006401       9.15835194      14.51307124       2.84900000       0.35933578      -0.31087057      -0.03211057
Fe      10.74780644      14.38242599       8.35938270       2.88300000      -0.08264720       0.07176300      -0.10370029
67
Lattice="19.07247978 0.0 0.0 0.0 18.295973210000007 0.0 0.0 0.0 21.276570260000003" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="3.1252914920407133 -0.3143354651644926 -1.827337171001333 -0.3143354651644926 6.317455296676944 0.9026808018615399 -1.827337171001333 0.9026808018615399 2.636022584023588" energy=-484.32434923 stress="-0.00011151769266910527 1.1216222835049872e-05 6.520365398156732e-05 1.1216222835049872e-05 -0.00022542154548458134 -3.220975723277762e-05 6.520365398156732e-05 -3.220975723277762e-05 -9.405943642140557e-05" free_energy=-484.49453476 "energy_our GAP"=-485.8725433546134 "binding_energy_our GAP"=-3.7710577671582595 "energy_GAP Dragoni"=-231809.7549623885 "binding_energy_GAP Dragoni"=0.9396568080514953 "energy_EAM Mendelev"=-226.5412930576578 "binding_energy_EAM Mendelev"=-3.3812133292187734 energy_Finnis-Sinclair=-234.6256654560451 binding_energy_Finnis-Sinclair=-3.501875603821569 pbc="T T T"
Fe      10.86457837       8.83415150      12.39001608       2.32900000       0.12617910      -0.04180594      -0.25081171
Fe       8.01603987      11.10842173      10.34660659       2.46300000       0.49889199      -0.58586178      -0.14816052
Fe      11.69058973       8.17265190       8.51835274       2.30400000      -0.14619008      -0.07576258      -0.09946282
Fe       6.57221686      11.84656062       8.23209352       2.78900000      -0.21853807       0.40596094       0.11106140
Fe       8.65427673       9.38392951      12.22995087       2.28600000      -0.26262463      -0.13586545      -0.35973037
Fe      10.37792972      12.10664511       9.55853704       2.38900000       0.19485186       0.00873492       0.13897425
Fe       6.46030084      12.58170324      10.88642127       2.89000000      -0.00616092       0.11173443       0.16699713
Fe       5.36508697       8.39794884      13.81293753       2.82500000      -0.02344076      -0.06629776       0.07528374
Fe      13.53193198       7.57489036       7.26602937       2.90000000       0.13995871      -0.27813753       0.16033570
Fe       9.90450039      10.47391245      14.10561212       2.56800000       0.12272477       0.00989438      -0.04112819
Fe       9.52541173       7.87266206      14.23654542       2.52800000       0.17750518      -0.21096394      -0.19239470
Fe      12.02092828       9.98030501      10.35356460       2.43600000      -0.42346442      -0.35677729      -0.10329583
Fe       9.41550644       8.41065406       5.00000000       2.88800000      -0.12215881       0.10558280       0.27985062
Fe      11.88788662       9.04632486       6.13432373       2.73100000      -0.03182021      -0.04104527      -0.10955770
Fe       5.53588512      10.39535530       9.89624501       2.78400000      -0.19658300       0.16706121      -0.16523838
Fe      12.59040664       6.00914723       9.19759727       2.91100000      -0.33500237       0.01238274      -0.04216806
Fe      12.08013981       7.01091558      13.51632842       2.66700000       0.08788677      -0.06845507      -0.07314728
Fe       6.89551464       8.23060017       6.42822716       2.83500000       0.01359042      -0.21470099      -0.06485027
Fe      10.58268725       5.39982144      14.58206856       2.86900000      -0.00842739       0.10914921       0.21782696
Fe      12.00264858      12.59449097      11.23275039       2.85100000       0.28377838      -0.06960449       0.06681078
Fe       8.14017575       5.57952384      14.17281037       2.81900000      -0.00057435       0.03151564       0.07545442
Fe       5.00000000       8.23022751      11.41162922       2.84500000      -0.26369974      -0.25916735       0.18301603
Fe      12.77495327      12.01310570       8.93182052       2.79500000       0.14661615       0.13924748      -0.10431430
Fe       9.44248213       9.00528989      16.15419610       2.89300000       0.09494262       0.06393300       0.01564823
Fe       7.17717442       8.70623400      10.50428966       2.28400000      -0.13672511       0.16112970      -0.27034198
Fe       8.25615666      13.29597321       9.22504046       2.81200000      -0.26977763       0.08641569       0.09133588
Fe       9.27913065      13.22199281      11.42631420       2.78300000      -0.22077006       0.34099547      -0.14583522
Fe      10.26581029       5.00000000      10.43995629       2.81700000       0.04916100      -0.10212951       0.07078892
Fe       8.68242705       6.53117090       6.44757289       2.84600000       0.17189275      -0.10126339      -0.30756982
Fe       7.18067522       7.48647457      15.19425448       2.78800000      -0.12056363       0.03809715       0.17722056
Fe      10.91505778      12.70881685       7.25301143       2.91000000      -0.03209179      -0.01973310      -0.02991984
Fe      11.83218257       9.17923593      14.60912531       2.80400000      -0.01166588      -0.23845481       0.50092646
Fe       9.90604024       6.28125359      12.51192375       2.32600000      -0.39214847      -0.33647517       0.30433602
Fe      13.74179392       8.26630816       9.86102730       2.75400000       0.22297268      -0.23313159       0.03232043
Fe       8.10119940      11.71040423      12.83876298       2.78300000      -0.00203688       0.40817675       0.33742264
Fe      10.18749721      10.99732614      11.60917751       2.29800000       0.00057734       0.16690281       0.16455115
Fe       5.44863440       8.17370300       8.80213592       2.80900000      -0.16463376      -0.06918253      -0.24615499
Fe      13.50202444       9.86435694       8.08032501       2.71700000       0.14103493       0.03735306       0.04379841
Fe       7.65345455      10.40986920       6.04822518       2.87200000      -0.03450586      -0.02249724      -0.14378344
Fe      13.26943386       8.73762686      12.24771021       2.72800000       0.31026772       0.05439286      -0.12648095
Fe       7.55523843       9.67573321      14.35736059       2.73600000      -0.08511832      -0.24262806       0.34474050
Fe       7.90545725       5.09943533      11.74918672       2.80700000      -0.16828298      -0.12632027       0.11376964
Fe       9.99128721       6.52642116       8.57920214       2.46700000       0.26362238       0.00135451       0.26979987
Fe      12.28755535      10.86591213      12.86859884       2.73000000       0.13959818       0.20814443      -0.03196494
Fe      11.12027010       6.84263114       6.48555828       2.86600000       0.07719224      -0.15206614      -0.09499323
Fe       9.16187675       6.50311782      16.27657026       2.87000000      -0.24150849       0.05417589      -0.08855616
Fe       5.34870325      10.00053418       7.25935608       2.87700000       0.12217261       0.07819732       0.02077211
Fe       8.08275819       5.06797990       9.32558473       2.91300000      -0.00199499      -0.27109462      -0.30035413
Fe       9.66870471       9.17558790       9.71206258       2.58100000      -0.03073855       0.36893053       0.19414796
Fe       5.67760395       6.08390177      13.03064650       2.92300000      -0.04274172      -0.22428470      -0.09006508
Fe       6.29280069      10.11952913      12.26491216       2.67400000       0.08381046       0.19917426       0.08954267
Fe       7.68582337       7.26955056       8.52581186       2.35700000      -0.02575142      -0.14440993       0.14851284
Fe       8.93472394      11.39050328       7.83372184       2.41000000      -0.03708751      -0.10220674      -0.27957741
Fe      12.64881788      11.33980015       6.36226678       2.89500000      -0.09149679       0.22123665      -0.05746728
Fe      10.13823068      10.70350888       5.76677749       2.80400000       0.13082820       0.19262564      -0.11041044
Fe      11.11243117      10.40657696       8.04395791       2.39800000       0.25370128       0.06459765      -0.19910102
Fe      11.50008102       7.25005259      10.82575185       2.54500000       0.09750741      -0.14344843      -0.25360462
Fe      11.40502476       7.20880599      15.93348344       2.90200000      -0.08535615       0.26005805      -0.13038062
Fe       7.34262710       7.49854613      12.69540403       2.49400000       0.32710330       0.21624146      -0.06705243
Fe      13.70773466       6.41401039      11.50111664       2.83900000      -0.00130247       0.10967766      -0.05709623
Fe       6.27257127       6.41773265      10.47440203       2.78800000       0.15540168      -0.14876324       0.31607629
Fe      10.60842850      12.62416196      13.36679789       2.87100000      -0.17466949       0.17447444       0.04140605
Fe       7.47422120       9.63897780       8.36996046       2.34800000      -0.36150852       0.09664355      -0.04313083
Fe      11.94922425       5.00843212      12.18741579       2.82600000       0.07163808       0.11644717      -0.22310886
Fe      14.07247978      10.79917595      10.73857373       2.89600000      -0.11035627      -0.05490896       0.11717313
Fe       9.45636450       8.72068993       7.23905117       2.49900000       0.13164805       0.10177617       0.23328068
Fe       8.84224372       7.06204995      10.66293732       2.40200000       0.24446130       0.21502824      -0.05197180
68
Lattice="19.20808938 0.0 0.0 0.0 20.8926777 0.0 0.0 0.0 20.193483299999993" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="9.768392657237863 -1.7735307531292992 0.5355604191332541 -1.7735307531292992 3.756282791286291 -0.8017998114762602 0.5355604191332541 -0.8017998114762602 4.476413815099274" energy=-491.59704984 stress="-0.0003563637632628224 6.470072565922191e-05 -1.9537945812971385e-05 6.470072565922191e-05 -0.00013703411793037693 2.925070768826937e-05 -1.9537945812971385e-05 2.925070768826937e-05 -0.00016330544123740594" free_energy=-491.77779852 "energy_our GAP"=-493.38748214141947 "binding_energy_our GAP"=-3.774927028651102 "energy_GAP Dragoni"=-235269.25150998618 "binding_energy_GAP Dragoni"=0.9448118285399687 "energy_EAM Mendelev"=-230.5310333473365 "binding_energy_EAM Mendelev"=-3.3901622551078896 energy_Finnis-Sinclair=-238.8705946161362 binding_energy_Finnis-Sinclair=-3.512802862002003 pbc="T T T"
Fe      13.53759977       8.13243864      10.04471377       2.78800000       0.23530153      -0.14317464      -0.15920467
Fe      12.74769040       5.57704868      10.34077167       2.86000000      -0.02109143       0.25529761       0.01502113
Fe       7.31930289       9.45195951       9.71156694       2.38500000      -0.30558377       0.02583161      -0.15653220
Fe       7.38591773      13.46943164       8.75344753       2.83500000      -0.12486398       0.09816793      -0.10347762
Fe       8.24593315       7.44098974       6.48491700       2.92200000       0.14371032       0.16167264      -0.03433140
Fe      10.27134404      10.92682778       7.48277609       2.49300000      -0.16477831       0.17638232       0.15901125
Fe       8.19281905      13.34622345      13.89706185       2.92000000      -0.17880073       0.01055128       0.07946638
Fe      10.09904148      13.41842736       8.07617093       2.33900000      -0.38775379       0.57593153      -0.36048183
Fe       9.73011116      10.16971118      10.11855503       2.58100000      -0.05873229      -0.08112316       0.37341298
Fe       6.70475467       9.17992503       7.37879606       2.76400000      -0.31842429      -0.10045782      -0.13098519
Fe      12.01408614       9.73594894      11.03934044       2.55300000       0.26482112      -0.25930229      -0.37252763
Fe      11.82956840      11.84656671       9.03264838       2.57800000      -0.07888186      -0.16053031      -0.19314102
Fe      10.16043974       5.75568444      11.12203406       2.76900000       0.18493398       0.05135546      -0.12418271
Fe       8.70123136       7.70090557      10.33703485       2.23000000      -0.75832551      -0.18558398      -0.07145697
Fe      13.65079030      11.48634298      11.36443408       2.75600000       0.16810734       0.06114878       0.20255143
Fe      10.31847158      10.33244254      12.78439609       2.26000000       0.21234542      -0.15277687       0.44020711
Fe      11.28915492      12.13172977      11.42977927       2.41700000      -0.39984694      -0.27419274      -0.04928240
Fe      11.03651566       5.00000000       8.88871327       2.86100000       0.13317064       0.17760588      -0.12628159
Fe       8.26376907       6.90843904      12.64260341       2.75000000       0.04035782      -0.21174961       0.20010467
Fe       6.61706196      11.55405049      12.95682346       2.89000000      -0.20260322       0.01091864       0.14314908
Fe      10.56702104      15.89267770       8.35770869       2.87500000      -0.07235023      -0.19116422       0.03062990
Fe       7.12805739      11.64033493      10.53472508       2.45300000      -0.38806226      -0.14489030      -0.10198165
Fe      14.20808938       8.74710659       7.56876423       2.88900000      -0.01392184       0.10290524       0.28503957
Fe      13.81579078       9.21088851      12.46531105       2.90800000       0.21955221      -0.13479536      -0.03038308
Fe      11.24784646      14.26115793      10.16826524       2.67300000       0.10920844       0.08350511      -0.18172845
Fe      10.35258942       8.95258091       6.03505374       2.62200000       0.70264630      -0.07685094      -0.16137797
Fe       5.61124725      10.87356141       8.77560461       2.92600000       0.12902319       0.34545842       0.13414048
Fe       9.82592745      14.12100007      12.14786465       2.79600000       0.21080746       0.20084350       0.02474737
Fe      10.21038649       8.24290421      11.84947104       2.32600000       0.40500661      -0.29709880       0.85058255
Fe       7.49373738      13.78163802      11.54379404       2.87600000      -0.32112893       0.10255734      -0.10350605
Fe      10.76966591      10.44283865      15.19348330       2.88800000      -0.09753969      -0.11044946       0.19894942
Fe       8.88234867      15.00132666       9.87456818       2.78500000       0.17657419       0.35486267      -0.23519755
Fe      11.75074168       9.12564208       8.34207856       2.61500000       0.30111914       0.48063582      -0.36879517
Fe      12.56917989       8.03399386       6.02486965       2.87900000      -0.14452150      -0.22986587       0.20604136
Fe      12.59661491      10.42822022       6.58665887       2.77200000       0.05629761       0.40660908      -0.06876903
Fe      11.78381302       8.72548655      13.77906730       2.73800000       0.20879433      -0.31166384      -0.20225961
Fe      10.59578507      14.79590549       6.12284138       2.88700000      -0.00191827      -0.07453835       0.02271783
Fe       6.63265929       8.81469480      13.68101469       2.92000000      -0.22098142      -0.07025984       0.27338680
Fe       8.47036233      10.82471564      14.33577492       2.81700000      -0.07636161       0.23312555       0.18211879
Fe       8.94706137       6.10954804       8.63217330       2.65900000       0.30337376      -0.28318974      -0.12015784
Fe       7.98099962       9.50481151      12.11768953       2.49700000       0.75460231       0.27592131      -0.82936169
Fe      12.96458981       6.72612775       8.20402997       2.74500000      -0.14901058      -0.03786348      -0.27637399
Fe       9.33209175      12.60795138       9.98715911       2.36600000       0.14096256      -0.11854993       0.39367800
Fe       7.69660665       5.51905940      10.67825333       2.91000000      -0.05835950       0.06334366       0.06285190
Fe      10.50160728      12.54484507      13.94975637       2.77400000      -0.13111900      -0.09315412      -0.19537964
Fe       9.30413573       8.51129487      14.16718405       2.80200000      -0.19392189       0.02118189       0.22236472
Fe      13.81392579      12.33579217       7.59664636       2.86900000       0.16907302      -0.00538284       0.10344006
Fe       6.39026506       7.61425236      11.26467165       2.79400000      -0.21841279       0.18856981       0.07642448
Fe       8.36737878      10.26996804       6.01755717       2.84000000      -0.03111528      -0.23219242      -0.29887021
Fe       9.13892493       8.74495383       8.16137141       2.55400000      -0.03290315      -0.02476405      -0.08860971
Fe      12.46521156      11.09081975      13.45695584       2.76400000       0.53507459       0.07912452      -0.04566538
Fe      10.55376087       6.41741296      13.46510354       2.89700000      -0.13034148       0.05315749       0.20915311
Fe      13.45015573      13.33008227       9.89034857       2.83000000       0.31330016       0.01056145       0.26829688
Fe      10.50901452      11.15693413       5.00000000       2.89100000      -0.18456130      -0.29575104      -0.00278786
Fe      11.06193349       7.47279493       9.67826241       2.55700000      -0.30313361      -0.62690488       0.61262959
Fe      12.39235910      14.33210787       7.93296380       2.77100000       0.10398494       0.12873683       0.10746506
Fe       8.96814822      12.73343675       6.14108895       2.86300000       0.07763219       0.24943854       0.08527231
Fe      12.32749480       7.19620426      11.97648275       2.59000000       0.11567124      -0.07572422      -0.13214788
Fe      12.43014790      13.61039195      12.62092953       2.92600000       0.23177198       0.29975045      -0.18355170
Fe      11.69332387      12.66831147       6.36141854       2.59600000      -0.17950832       0.11562952       0.08752193
Fe       5.00000000       8.63417809       9.37304649       2.86900000       0.05674867       0.08194962       0.05056969
Fe       5.59789390       9.92519993      11.39051823       2.84400000      -0.37375324       0.04244691       0.07979294
Fe       6.83386579       7.21474948       8.81885361       2.77100000       0.11303267      -0.26314064      -0.24793244
Fe       8.51747100      15.10033197       7.29524905       2.87700000       0.02914832      -0.26615454       0.08579308
Fe      13.77664391      10.47087379       9.16227904       2.69300000       0.03061979      -0.14559313      -0.18710017
Fe       8.87458820      11.86285528      12.11411176       2.24900000      -0.25712478       0.30732368       0.14701011
Fe      10.78685770       6.87451672       7.24983370       2.70300000      -0.17217590       0.15263310      -0.18103217
Fe       8.04361394      11.29373902       8.18057236       2.52200000      -0.12486114      -0.30630176      -0.28868751
69
Lattice="19.288844319999992 0.0 0.0 0.0 19.363309999999995 0.0 0.0 0.0 20.10502788999999" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="4.021367100076223 0.9689141897051227 0.0442091350236037 0.9689141897051227 7.814489431693994 3.217173556669607 0.0442091350236037 3.217173556669607 6.445060704612447" energy=-499.11000941 stress="-0.00013782003003498077 -3.320656368923593e-05 -1.5151325818172869e-06 -3.320656368923593e-05 -0.00026781767030512895 -0.00011025876155388724 -1.5151325818172869e-06 -0.00011025876155388724 -0.00022088469860663193" free_energy=-499.26779007 "energy_our GAP"=-500.7265302763776 "binding_energy_our GAP"=-3.7761349977550527 "energy_GAP Dragoni"=-238729.91981907323 "binding_energy_GAP Dragoni"=0.9328353775740652 "energy_EAM Mendelev"=-233.4689083127752 "binding_energy_EAM Mendelev"=-3.3836073668518143 energy_Finnis-Sinclair=-241.3238767205127 binding_energy_Finnis-Sinclair=-3.497447488703082 pbc="T T T"
Fe      10.82180528       9.34518682       7.32079421       2.49300000       0.24151518       0.04557624       0.10018749
Fe       6.99920389       7.90207530       7.98407262       2.66200000       0.07637550      -0.07175974      -0.16843523
Fe       8.03741454       6.30820580       9.99242891       2.73000000       0.05294485       0.06243572      -0.04351823
Fe      12.98042156       7.39945460      13.75267375       2.84600000       0.20180608       0.05268586      -0.03001095
Fe       9.63550197       9.30522601      14.21858041       2.60000000      -0.08485687       0.22114472      -0.54034148
Fe       7.36095684      10.09272999      14.92871834       2.86400000       0.11622573      -0.04131779       0.15054198
Fe      12.11976741       9.55757462      14.50541467       2.91200000       0.00801405      -0.15178898       0.05606668
Fe       7.35127844      12.50466236      14.51553612       2.86900000      -0.01674252       0.35802530       0.06962150
Fe       7.52111117       9.19108950      12.61298825       2.26500000      -0.23886279      -0.28009623       0.21362323
Fe       5.00000000      11.45792954      10.60889559       2.82800000      -0.20025345       0.20533567      -0.04381051
Fe       9.62108400      13.35176697      13.21924530       2.89700000      -0.22882241       0.25296895       0.10031520
Fe      11.27033473       8.53225984      12.51134294       2.30500000       0.76537936       0.28033095      -0.02573693
Fe       9.69773364       5.00000000      11.20385727       2.85600000      -0.03605890      -0.03074067       0.07633672
Fe      13.15647403      13.07208859       9.82170615       2.91100000       0.05495652       0.11891783       0.07553323
Fe       5.69717627       7.23078099       9.91360312       2.89900000      -0.12201825      -0.20066413       0.10004791
Fe       6.26103859      13.41776999       9.98433736       2.87500000       0.25122952      -0.02971314      -0.19193169
Fe      11.94975399       9.09598277       9.85151825       2.52000000      -0.09560512       0.25803879       0.30681283
Fe       7.91475150       7.57054120      14.41825681       2.89000000      -0.05492340      -0.16952696       0.24998971
Fe      10.27984791       5.46854505       8.87229622       2.73300000      -0.09099774       0.09170682      -0.16136938
Fe      11.19333395      11.32086363      13.21455059       2.67400000      -0.50920723      -0.29988505      -0.29163275
Fe       8.29788161      12.62001376       9.03019819       2.50100000      -0.01706439       0.35229259       0.10238270
Fe       9.56855274       9.61228881      11.51698622       2.03600000       0.36625777       0.23551391      -0.09576123
Fe      13.37205549       9.59445713      12.13500547       2.85400000       0.08229179       0.19968411      -0.03317056
Fe      14.09169797      11.93432637       7.77752144       2.87000000       0.11780672       0.19038259      -0.23973860
Fe      12.21929575       5.28941371      10.28040130       2.88600000       0.01787257      -0.14530077      -0.09247446
Fe      12.07971124      13.30063456       7.27311878       2.89900000      -0.12280634       0.08241883       0.07560485
Fe      11.43622346       5.95285227      12.55530114       2.70400000      -0.04339385      -0.18641886       0.16611715
Fe       7.91962123      12.44185213       6.56956362       2.89200000      -0.37240174      -0.19546505      -0.41100540
Fe       9.56046142      14.10390834       7.42733991       2.93500000       0.03895031      -0.00034359       0.28122876
Fe      13.99523564      10.80298547      10.01737824       2.76700000       0.26113246      -0.29612250       0.02693196
Fe       9.87297350      10.40312512       9.43567553       2.10600000      -0.38448076       0.42410662       0.07002907
Fe      11.95271277      11.04464765       6.05971787       2.89000000       0.20584223      -0.37814491      -0.27283858
Fe      11.72157440      11.20320305      10.89859910       2.41600000       0.02576938      -0.15996422       0.33047706
Fe      11.50277878      13.48348692      11.66484351       2.80100000      -0.00394583       0.49070724       0.31889840
Fe       9.10200440       7.28894415      12.37430275       2.37400000      -0.07875595       0.24252622      -0.28875519
Fe      10.75428085       8.84811635       5.00000000       2.85700000      -0.09663174       0.11729270      -0.15958081
Fe       6.19812882      11.77456799       8.16682494       2.77700000      -0.41513593      -0.04333085       0.13993951
Fe      10.75235409      13.14144134       9.35331630       2.51400000      -0.00842253       0.01187290       0.07245289
Fe      13.41889637       9.58398077       7.72242791       2.66100000       0.07040076      -0.45567641      -0.01262520
Fe      10.63888258       7.17281111      10.55262322       2.48800000      -0.40415603       0.07614973      -0.04076005
Fe      10.52565311       6.77480806       6.77163223       2.77700000       0.08322495       0.26837397      -0.34278400
Fe      13.41406693      12.05771426      12.31608558       2.93100000       0.03395372       0.03135386      -0.07575555
Fe      10.67927532       7.18298275      14.54828407       2.84300000      -0.25909974      -0.03889858       0.29867974
Fe       8.33954811       5.98800389       7.54222661       2.88700000      -0.00086426       0.02662458      -0.10376929
Fe       5.61156972       8.75360256      13.90738763       2.88200000       0.10402900      -0.20536023      -0.03874985
Fe      10.01002134      11.71186371       7.48015623       2.28900000      -0.12880365       0.32110766      -0.21150344
Fe       7.26609864      10.99450848      10.60369611       2.60400000       0.47827037      -0.11955931       0.23213318
Fe       9.21767602      10.64722137       5.54570654       2.76300000       0.09076790      -0.38466567      -0.15211991
Fe      10.39467686      12.86344653       5.46899422       2.88200000      -0.13729594       0.08897223      -0.03046130
Fe       7.71522437       8.65103181      10.25207024       2.58600000       0.17061449      -0.31472636      -0.18492327
Fe       5.97085202      11.09987784      12.94084610       2.82700000       0.16521228       0.13092496      -0.07817263
Fe       8.07482309      10.17023679       7.95602986       2.46000000       0.40502269      -0.21625605       0.49655408
Fe       9.03724877      14.36331000      10.65008909       2.98900000       0.12889313      -0.15937843       0.28794705
Fe       6.70970099       7.01432777      12.14057375       2.89500000      -0.21462801      -0.15758284      -0.13263986
Fe       8.54972865      11.18379375      13.04450775       2.21400000      -0.10248657       0.13657321       0.02512754
Fe       9.47923059       7.99325248       8.63533258       2.57300000      -0.27087852      -0.48190157       0.26481634
Fe       9.52245876      12.05308521      11.15049824       2.31300000       0.06156101       0.62071021       0.23649990
Fe       5.70759011       9.62593720       9.06563808       2.78200000      -0.07695821      -0.08713935      -0.22038737
Fe       8.69070283       8.31879485       6.23469408       2.76100000      -0.17148559      -0.26282177       0.21830340
Fe       7.35893401      13.05023851      12.03746498       2.75000000      -0.25430430       0.10145434      -0.26268944
Fe      14.28884432       8.43235155       9.61909914       2.86400000       0.18841347      -0.05368132      -0.00622565
Fe       5.41441035       9.15185658      11.45105523       2.75100000       0.06508505       0.02091711      -0.13809643
Fe       6.67727498       9.94532633       6.28003958       2.93900000      -0.13709649       0.19522379      -0.19961857
Fe       9.61508153      11.61600405      15.10502789       2.93600000       0.22077533      -0.07574184       0.27007414
Fe      12.27961709       7.18703504       8.59520198       2.71700000      -0.07203104      -0.11959802      -0.28784293
Fe       9.29603082       5.45430341      13.63091103       2.81900000      -0.26957299      -0.50260943       0.48408190
Fe      13.05230220       7.29238243      11.26675004       2.62300000       0.11378073      -0.01018632      -0.03434436
Fe      12.54927630       7.94228220       6.26738467       2.82000000       0.22799586      -0.05725899      -0.23081049
Fe      12.02319475      11.22445926       8.55206339       2.25900000       0.22867834       0.07127575      -0.02296453
70
Lattice="20.138521429999997 0.0 0.0 0.0 19.374486179999998 0.0 0.0 0.0 19.294542390000004" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="2.754762362438522 0.554115621189992 0.37585858927740196 0.554115621189992 3.4738283325050054 1.7044163422889596 0.37585858927740196 1.7044163422889596 3.891714963659233" energy=-507.0169245 stress="-0.00010083083718905805 -2.028194618379492e-05 -1.3757315962452471e-05 -2.028194618379492e-05 -0.00012715035742955712 -6.238568126783142e-05 -1.3757315962452471e-05 -6.238568126783142e-05 -0.00014244599942173867" free_energy=-507.18509722 "energy_our GAP"=-508.88670175751616 "binding_energy_our GAP"=-3.7890387869728954 "energy_GAP Dragoni"=-242191.19747105925 "binding_energy_GAP Dragoni"=0.9124962123642035 "energy_EAM Mendelev"=-237.3224888792138 "binding_energy_EAM Mendelev"=-3.3903212697030543 energy_Finnis-Sinclair=-245.2826733040606 binding_energy_Finnis-Sinclair=-3.504038190058009 pbc="T T T"
Fe       8.81960808      13.26073937      11.80824619       2.67000000       0.12400625       0.08141626      -0.04971561
Fe      14.30646933       9.53078344      10.96466038       2.80100000       0.26614052       0.06281837      -0.04251327
Fe       8.99693378      11.93402812       9.60285617       2.41300000       0.06078560      -0.19118819      -0.21434280
Fe       8.64135370      11.83047528      13.72330850       2.89400000       0.03082105       0.05240332       0.19458480
Fe      11.25396052       8.55564621       8.86330591       2.10300000      -0.39960710      -0.25685400       0.13555068
Fe      10.81430478      11.33604342       5.00000000       2.94300000       0.24472406      -0.26277454      -0.23136019
Fe      11.90668066       9.44930597      10.82808956       2.29900000       0.30307649      -0.19800070       0.48656969
Fe      10.69430052       8.43894825      12.79180757       2.55200000       0.10785669      -0.05795501      -0.11876981
Fe       5.17073450      11.41277059       8.72981198       2.88600000      -0.16914012       0.01856462       0.06279051
Fe       6.37531655      10.63079243      13.38896140       2.90500000       0.00301208      -0.14774679       0.24363181
Fe       8.22510640      13.47298612       7.55046886       2.88800000       0.28235326       0.19318561       0.28425772
Fe       9.25007406       9.69719529       8.35622491       1.98200000       0.09248048      -0.31014752      -0.10963170
Fe       6.00083128       7.34282212       5.94802669       2.85400000      -0.03695599       0.08338940       0.26097584
Fe      11.12147376       8.14495377       5.01142972       3.00700000      -0.29852924      -0.12502147       0.24304990
Fe       8.79112189      14.37448618       9.71135391       2.82900000       0.12173426       0.23892412       0.02506771
Fe      12.80329556       7.83866759       7.17015918       2.71300000       0.33091176       0.04137428      -0.07152727
Fe       9.78144409       5.00000000       7.92299727       2.81600000      -0.10353219      -0.10213053       0.09332774
Fe       9.88976131       5.05710108      10.44604240       2.81300000       0.04921640      -0.21896406       0.35619226
Fe      11.24737897      12.54598750      13.26814150       2.93100000       0.03090311      -0.05887275      -0.04607879
Fe      11.72325086       6.14794296       8.68131185       2.72900000      -0.05958733      -0.55699190      -0.30300895
Fe       7.71868930       8.49086531       7.29255277       2.29200000      -0.74446461       0.10892746      -0.00985735
Fe      11.01460879      13.16560133      10.79872051       2.73200000      -0.03327180       0.42032192      -0.17834862
Fe       5.54460306       6.84192360       8.27633658       2.88300000       0.17233589       0.00060598       0.19101262
Fe       5.46801051       9.23539058       7.74374678       2.72700000       0.02553601       0.03648211      -0.21193252
Fe       8.24489265       7.59302679       5.10642570       2.80600000       0.18832720      -0.03140494      -0.24656996
Fe       9.39653564       5.58901538       5.62724819       2.83500000       0.13657894      -0.14888845      -0.16636693
Fe      14.59841047      11.71549786       7.40993661       2.85900000       0.27650270      -0.17485955      -0.26233923
Fe       7.60124501       5.43769291       9.78711520       2.81100000       0.17961697      -0.26833013       0.17658833
Fe       9.02775298       9.81074628       5.66172089       2.64200000      -0.01716582       0.00987263       0.62057454
Fe       6.71964485       8.92699458      11.69614861       2.38000000       0.21792820       0.15578090      -0.07138107
Fe       8.08945622       5.13803775      12.54789582       2.93300000      -0.11783661       0.43997144      -0.47672341
Fe      13.43370686       7.72272520       9.60173918       2.82000000       0.29199849       0.07571341       0.32896657
Fe       7.89420164      11.06434743      11.54917512       2.34300000      -0.25461215       0.17420029       0.36274466
Fe      12.24836578      12.02716970       6.87172933       2.66400000      -0.04086164       0.03582712       0.40817363
Fe       6.87534080      12.79037726       9.86725210       2.77600000      -0.24708545       0.10851755      -0.02393971
Fe       8.52355404       9.34001280      13.26944659       2.62300000       0.08582937       0.06243967      -0.30161416
Fe      10.34283093      11.02116315      11.92713353       2.45400000      -0.05510154      -0.15483886      -0.21130829
Fe      10.04808416       7.50741380       6.93767623       2.47500000      -0.07639859       0.05908312      -0.01339103
Fe       6.83638320       7.26248562      13.37066169       2.86300000       0.18045847      -0.26110629      -0.05431255
Fe       7.12098260      10.21679193       9.47032214       2.42500000      -0.09629238       0.07926768      -0.07869367
Fe      13.05364257       7.84793581      12.25348514       2.89300000      -0.01969395      -0.21622305      -0.07418669
Fe       9.39491912       7.07691509       9.24137340       2.31300000      -0.08431042       0.13836519      -0.73258228
Fe       7.26186336      11.27287001       7.33946036       2.63900000       0.31513471      -0.43440114       0.22107482
Fe      13.17237242      10.14230642       8.66361652       2.45100000      -0.40014537       0.18810862       0.15555484
Fe      11.13785334      11.16294029       9.26630092       2.42800000      -0.03385816      -0.47275940      -0.23459487
Fe      13.01750538      12.81811421       8.98479855       2.82500000       0.26746318       0.08173103       0.31353119
Fe       7.74103432       6.13262957       7.36832500       2.66000000       0.04377150       0.09111346      -0.29876720
Fe      11.22515542       7.07191870      10.84265482       2.42400000      -0.02734320       0.40771286       0.22762208
Fe       6.04017922       6.59202558      11.16594959       2.87600000      -0.01634956      -0.13488947       0.24799583
Fe      15.01788840      11.46353178       9.72671620       2.87100000      -0.13050906      -0.17877644      -0.12810706
Fe      15.13852143       9.22078711       8.28266661       2.96500000      -0.04141081      -0.07659348      -0.10605044
Fe       7.21714649       7.87530258       9.53914812       2.33300000      -0.18630967      -0.27533920      -0.02877750
Fe      10.52138975      10.31202244      14.29454239       2.88200000       0.10176021       0.16157580       0.23093289
Fe      10.45363821      13.54508650       6.00541869       2.89100000      -0.16713643       0.20639707      -0.05431930
Fe       9.36005845       9.24382567      10.65297674       2.43200000      -0.25114915      -0.07572245      -0.07621157
Fe       8.62140860       7.14865483      11.59750448       2.52200000       0.27552962       0.00164994       0.19369175
Fe       6.49156178      12.85879583      12.37961804       2.91700000       0.12706183       0.02223679       0.04421953
Fe      11.69110149       5.83851249       6.29783361       2.85700000       0.01795725       0.21671729      -0.24113137
Fe       9.11580017       7.12618661      14.06613149       2.84800000      -0.02533483      -0.17947634       0.29315891
Fe       6.51987918       9.69467413       5.56429280       2.90900000       0.18988409      -0.00966668      -0.28905635
Fe      11.28241958       9.74286464       6.83122074       2.34500000       0.19349514       0.48574394      -0.35901323
Fe      10.70132305      13.53284580       8.43231316       2.66600000      -0.03318903       0.18955732      -0.14734811
Fe      12.61287700      10.19113646      12.98438965       2.85100000      -0.09018083       0.12591580       0.39440377
Fe       5.00000000       8.88717145      10.05643428       2.85300000      -0.33279512      -0.06903071      -0.21721693
Fe       8.46195030      12.21664068       5.35133291       2.94900000      -0.24189058      -0.18773194      -0.22702529
Fe       5.43134975      11.03407530      11.12176793       2.72600000      -0.29174456       0.15473178       0.09641385
Fe      10.50205021       5.76088656      12.71053515       2.88100000      -0.20487931       0.16231283       0.04954918
Fe      13.57711021       9.91510034       6.18139357       2.91200000       0.22621471       0.11370112       0.04924557
Fe       9.78915808      11.63638196       7.24655159       2.29200000      -0.22836488       0.33260271      -0.28324280
Fe      12.90998300      11.61057376      11.06014892       2.65300000      -0.00436899       0.21742518      -0.00009536
71
Lattice="20.153634840000002 0.0 0.0 0.0 19.989301639999997 0.0 0.0 0.0 20.021274349999995" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="6.505285203524968 0.6633539348430516 -0.604716326536211 0.6633539348430516 10.165516933962024 2.548948108345907 -0.604716326536211 2.548948108345907 7.5685096385906965" energy=-514.35218683 stress="-0.00022090373520946587 -2.252589354473247e-05 2.053470233735669e-05 -2.252589354473247e-05 -0.00034519634278762785 -8.655610636157898e-05 2.053470233735669e-05 -8.655610636157898e-05 -0.00025700826279339504" free_energy=-514.52562222 "energy_our GAP"=-516.1259915795637 "binding_energy_our GAP"=-3.788608924957968 "energy_GAP Dragoni"=-245650.47899123063 "binding_energy_GAP Dragoni"=0.9208445139865944 "energy_EAM Mendelev"=-241.1916215540302 "binding_energy_EAM Mendelev"=-3.3970650923102848 energy_Finnis-Sinclair=-249.6517490964156 binding_energy_Finnis-Sinclair=-3.5162218182593747 pbc="T T T"
Fe       9.59702397      14.98930164       8.15999730       2.87800000      -0.01617328       0.03267085       0.07672152
Fe      10.36934714      12.81424606       8.82686641       2.24900000       0.19422609       0.05189823      -0.58451966
Fe      14.58865439       8.84543190       8.04676345       2.78200000       0.47042031       0.25793710      -0.19652831
Fe      12.14672708       6.52947921      13.05552470       2.85100000       0.09454220      -0.05543662       0.10342162
Fe       9.84693773      12.54841479      13.15516999       2.90600000       0.41441101       0.19337284       0.51656743
Fe       9.69620202      11.95526231       5.00000000       2.88900000       0.04116245      -0.11969155      -0.10296263
Fe       9.68291896       6.53716115      13.34561633       2.69400000       0.34522712      -0.04411283       0.15813215
Fe      12.59121483      12.08434575      13.07638147       2.90000000      -0.23636124       0.02017024       0.12145386
Fe       9.60235271      11.94528254      10.80510767       2.33700000      -0.61619892       0.20264525       0.17337157
Fe      15.15363484       9.45928462      10.59673361       2.90900000      -0.12402463       0.02639726      -0.16873171
Fe       6.90866782       7.95922167       7.04851521       2.84700000       0.00821853       0.05826979      -0.36827552
Fe      14.16536843      10.86087980       6.77275197       2.85400000      -0.06976838       0.03502945       0.00746593
Fe      13.82446403       7.87158705      11.91430197       2.73600000       0.04606549      -0.06213923       0.12466714
Fe      13.97664272      13.32520712       9.43378578       2.89200000      -0.03870685       0.10600171       0.03535175
Fe       6.91543954       8.92011379      11.22478422       2.47200000       0.61370347       0.00554372      -0.31564184
Fe       9.41794672       8.98712143       7.68931662       2.55500000       0.12061740       0.12020721       0.05754850
Fe       6.55831491      12.02215113       7.87148014       2.94200000      -0.23947582       0.04798480      -0.03588667
Fe      10.66179973       7.53721224       9.17867345       2.62800000      -0.04642250       0.46404605       0.25274448
Fe      12.69459054       6.31601735      10.33370307       2.70600000      -0.13961646      -0.26877583       0.26386918
Fe       6.72319118       6.32885895      10.80056952       2.71600000      -0.04737635      -0.25413648      -0.01634015
Fe       5.69701880      10.84957040      12.37782579       2.88800000      -0.19885259       0.02098088       0.08274638
Fe       7.28528812       7.07709423      13.08292701       2.74700000      -0.22472536      -0.22104309      -0.18774137
Fe      12.97788199       9.42850794      13.62347430       2.80800000      -0.22451354      -0.29697909       0.22210433
Fe       7.86720921      13.29222495      11.80677277       2.91200000      -0.23760054       0.08605931       0.28502952
Fe      11.13423737      10.36036399       9.62962145       2.43400000       0.41339783       0.55084735      -0.32284902
Fe       8.10550126      10.92738164      12.33816704       2.23500000       0.01648091       0.04565195      -0.09554957
Fe      12.13382279       9.50155573       7.57205239       2.47100000      -0.12245091      -0.18408883       0.05398429
Fe       8.09178485      13.49478040       9.32041437       2.74000000      -0.24716927       0.21904799       0.31471495
Fe      12.97266059      10.20713109      11.49611318       2.25100000       0.12295951       0.23119214      -0.20254334
Fe       9.05746353      10.46498180      14.59648232       2.69200000       0.39609911      -0.04411811      -0.40506017
Fe       6.86444005       9.39960087      13.87847559       2.78500000      -0.40393715       0.06232093       0.04305755
Fe       8.72356362       8.15529768       5.48290749       2.84200000       0.12808084      -0.15231976      -0.07730984
Fe      10.90581308      13.57629823       6.52393816       2.85900000       0.23250644       0.13009353      -0.04270281
Fe      11.25146352       8.18738490      11.63984933       2.66400000       0.00440809       0.26691173      -0.08097252
Fe       8.36574311       5.00000000      11.95933258       2.86400000      -0.11060363      -0.08181380       0.08692898
Fe      12.46681766      12.24627375       7.89066451       2.44800000       0.15010528       0.06818555      -0.03488844
Fe       6.79205843       5.82503184       8.35061769       2.88700000      -0.07285763      -0.01718509      -0.00959489
Fe      10.66985495       9.55975900       5.37652764       2.72800000      -0.26421354      -0.12737313      -0.00428526
Fe       8.99103968       7.24781213      11.13271686       2.27400000      -0.14733397      -0.85775350       0.31543876
Fe      12.16522846      11.43238969       5.54513004       2.83100000       0.35921434      -0.10014176      -0.07103618
Fe       6.80990289       9.71981430       8.60359942       2.46000000       0.31482470       0.20461220      -0.07005273
Fe      11.39922863      10.83724261      14.79329673       2.84700000      -0.00527503       0.33521575       0.14431099
Fe      11.08798514       7.42932562       6.58922700       2.75500000      -0.07544844      -0.01426545      -0.11537264
Fe       5.49210936       7.75083666       9.35898054       2.86600000      -0.18419464       0.11116376      -0.10832978
Fe      11.19919280       5.41147737       8.49256665       2.85300000       0.02462281      -0.14368423      -0.28750474
Fe      10.88434478       8.50653284      14.20880362       2.68000000      -0.00638904       0.28989492       0.30526766
Fe       7.31272738      12.05428699      14.11775305       2.89800000       0.04194095       0.12950762       0.01577921
Fe       7.98261545       7.73811389       9.19594400       2.30200000      -0.20962486      -0.24130994      -0.55699372
Fe      10.66782159       5.56632990      11.28192998       2.72600000       0.39105839      -0.08683419      -0.34111802
Fe      13.17855513       8.88613140       5.65833146       2.90500000      -0.15518821      -0.08423210       0.30280226
Fe       8.55906979       8.03526397      15.02127435       2.87900000      -0.00546332      -0.02963840       0.09713407
Fe       5.12699177       8.16234789      12.23792851       2.90600000      -0.19253115       0.00282795       0.00886332
Fe       5.00000000       9.97914672      10.19555836       2.87100000      -0.24283527       0.02138658       0.21036031
Fe      12.03484348      12.60313713      10.76048846       2.67900000      -0.00696956      -0.42365956      -0.11585891
Fe      13.03141996       7.03927996       7.93371954       2.77300000      -0.09906790      -0.22152406      -0.04187174
Fe      11.87302859      14.53604543       8.89658674       2.82500000       0.38928153       0.06952973       0.08730377
Fe       6.93222959      11.50700754      10.31698989       2.62600000       0.15361614       0.03317208      -0.10194237
Fe      10.76233734      10.50651066      12.44016874       2.53300000      -0.15206440      -0.01105603      -0.08091439
Fe      10.15984839      14.27571247      10.75569236       2.95900000      -0.25574099       0.31686893      -0.01447917
Fe       9.10458125       9.58529135      10.36292875       2.28200000      -0.34596740      -0.39743061       0.39299979
Fe       8.59842395      12.97019979       6.96191421       2.69900000       0.01137934      -0.08413486      -0.19145975
Fe      10.42269772      11.14942777       7.11849317       2.26600000       0.24252220       0.47746346      -0.11042186
Fe       8.69931517      11.15847227       8.65086604       2.28700000      -0.18106497       0.13837825       0.30094865
Fe      13.76280920      10.87922741       9.24120323       2.51500000      -0.04785656      -0.09765322      -0.06074745
Fe       8.17853980      10.46705737       6.28970725       2.80800000      -0.59751532      -0.10144361      -0.18323188
Fe       8.99268814       8.82498502      12.73913518       2.30900000       0.15858285       0.02748945       0.75868136
Fe       8.94071521       5.43585310       9.51584956       2.72700000      -0.15146645      -0.09675581       0.10996370
Fe      14.38586939      11.99810757      11.35835273       2.82700000       0.38572848       0.02656098       0.01191413
Fe      14.90622674       7.18732118       9.79622207       2.88000000      -0.14176180      -0.05554432      -0.25939237
Fe       8.97479798       6.51422464       7.31125038       2.75400000       0.27307157      -0.37459158      -0.04921694
Fe      12.86243864       8.61757838       9.75703928       2.35700000       0.32633251      -0.13667082      -0.02932074
72
Lattice="19.27469357999999 0.0 0.0 0.0 19.74549141 0.0 0.0 0.0 20.843501879999998" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="4.536038450254099 3.8660191746395154 -1.2786669891603328 3.8660191746395154 6.114448298460482 -0.6805321049821428 -1.2786669891603328 -0.6805321049821428 5.113370565116939" energy=-523.02579031 stress="-0.00015522014662517288 -0.00013229254331158943 4.375511356856269e-05 -0.00013229254331158943 -0.00020923225669877406 2.3287345175071976e-05 4.375511356856269e-05 2.3287345175071976e-05 -0.00017497605841983838" free_energy=-523.18687327 "energy_our GAP"=-524.5371453691193 "binding_energy_our GAP"=-3.8044668919921794 "energy_GAP Dragoni"=-249110.3964040426 "binding_energy_GAP Dragoni"=0.9201290761111522 "energy_EAM Mendelev"=-245.2960072599664 "binding_energy_EAM Mendelev"=-3.4068889897217556 energy_Finnis-Sinclair=-254.1484210488182 binding_energy_Finnis-Sinclair=-3.529839181233586 pbc="T T T"
Fe      13.53005910      10.32106734      13.83732053       2.90100000       0.07036223      -0.04680481      -0.13993767
Fe       7.54126540      14.31942314      11.38245080       2.93900000      -0.01059963       0.36715914      -0.05808980
Fe      11.21545324      14.64397778      10.24812343       2.90200000       0.39989603       0.12723791      -0.07103537
Fe       6.06458391      12.30710701      11.76942790       2.67700000      -0.09127711       0.11868161       0.20314147
Fe       8.52925399      12.07000126      11.50245285       2.26700000      -0.51768999       0.46566574      -0.05610993
Fe       9.16441799       6.15658950       8.78756213       2.70100000       0.09295446       0.20790559      -0.46028878
Fe      12.56238868      13.83118718      12.14969572       2.91900000      -0.15286061       0.09598460      -0.32570305
Fe      10.47329876       8.63665174       8.70820536       2.62900000      -0.30625510       0.22561720       0.27870059
Fe       8.75938074      12.48114303       7.47376357       2.47700000       0.17042189      -0.27448679       0.18670227
Fe      10.65121970       9.03432359       5.93110983       2.70300000       0.23785469      -0.27904747      -0.01273497
Fe      13.06008369      11.66081460       7.59030632       2.80800000       0.13903941       0.18440287       0.01863587
Fe      11.98379411      10.47222752       9.73830931       2.66800000      -0.38863037       0.19274747       0.12296505
Fe      12.43192748       8.07840273      13.24324029       2.70000000      -0.09986684      -0.07516308       0.49707401
Fe      11.53328834      10.25414120      12.36605402       2.30200000       0.55027571       0.07773391       0.11835997
Fe       6.63785096       9.82583239      15.49968631       2.81500000      -0.03155728      -0.09605340      -0.16613172
Fe      13.68472760       9.20177273      11.49466056       2.73200000       0.16977557       0.02156759      -0.16238552
Fe       9.15654394      13.65696171       9.75977043       2.35000000       0.05710615       0.31583626       0.24472650
Fe       9.93658768      13.92592941      12.31240763       2.71800000       0.06738848       0.03082901       0.37695830
Fe      10.05726602      14.74549141       7.63656869       2.89900000      -0.37802476      -0.01392353      -0.28299892
Fe       8.04335575      11.79330166      15.36794096       2.77800000      -0.23790614       0.04746464      -0.02560745
Fe       9.67376362      11.34891517      13.51002312       2.47400000       0.16963021      -0.05774140      -0.32632803
Fe       9.34695347       7.45731895      10.80708900       2.31600000      -0.02933504      -0.33149805      -0.23905160
Fe       5.66695120       8.64579039      13.66509767       2.86300000       0.15200557       0.08392834       0.09337122
Fe       5.55902232      11.37069920      13.99068162       2.86000000       0.30009779      -0.16387760       0.05912032
Fe       9.72908652      13.60293160      14.65258008       2.91800000       0.05660485      -0.23264299       0.18202752
Fe       8.37029183       9.07248300       5.00000000       2.85700000      -0.06223528      -0.03859758      -0.08479541
Fe       5.77519195       8.61274928       9.61101583       2.95300000      -0.19229658       0.07680980      -0.23013507
Fe       7.23670555       6.35193161      10.33051840       2.91000000      -0.07126391      -0.02755580       0.10450938
Fe       7.29038176      11.18091489       5.70653905       2.82000000      -0.24486383       0.10074892       0.02425516
Fe       7.73279335      14.65324376       8.04665008       2.90000000      -0.00576741       0.17346387      -0.22402690
Fe       9.19037460      11.14454943       9.34844375       2.25200000       0.03285088       0.03621792      -0.45829681
Fe       7.84643095       7.88869469      14.34643026       2.73600000      -0.43926262       0.01723224       0.09455157
Fe      11.44162898       7.01255787       7.35161626       2.82900000       0.10995449      -0.12923187      -0.08963704
Fe      13.18105493      12.81882376       9.83765914       2.84800000       0.19377168       0.06880272       0.10568794
Fe      14.27469358      10.34553724       9.35363515       2.86700000      -0.08034802       0.10766835       0.01764699
Fe      13.47618203      11.57394421      11.78515795       2.67500000      -0.15600688       0.28962467       0.00229139
Fe       9.00051977       7.54191037       6.88393504       2.68200000      -0.46952023      -0.08154113      -0.24392610
Fe      10.50314544       7.22809088      14.63249534       2.88100000      -0.10813373      -0.22185052       0.37423436
Fe      10.50312647      11.63496102      15.84350188       2.86900000      -0.04789332       0.16447824       0.12822927
Fe       9.46415994       9.87153979      11.11196358       2.03100000      -0.16867203      -0.26289871       0.39190121
Fe      11.05680076      12.99964565       6.20870085       2.83500000      -0.06231568       0.12631580       0.03404950
Fe      13.16363838       6.65858479      11.40342909       2.90200000       0.19607056      -0.04951446       0.01873445
Fe       7.13825823      10.39958488      10.56202093       2.34200000      -0.23989745      -0.03854838      -0.05057006
Fe      10.92328963       6.31646391      12.34973571       2.70100000       0.00778695      -0.11734717      -0.02754727
Fe       8.01148272       8.55241493       9.11253581       2.51500000       0.04640051       0.29189736       0.02479574
Fe      12.10659550      10.92899950       5.44625189       2.86100000       0.19065999      -0.14574325      -0.08070596
Fe      11.40151811       9.71396435      14.73025701       2.63200000      -0.01816409       0.22271924       0.01444239
Fe       8.46934142       6.26546720      12.68734623       2.84600000       0.02679256      -0.11139322       0.14823257
Fe       5.18042052      10.06075790      11.85344739       2.73900000      -0.04115575      -0.54164806       0.09432698
Fe      11.82596094      12.25981478      13.80212548       2.73700000      -0.08818042       0.15487654      -0.05177377
Fe       7.22988495       8.27570027      11.81048664       2.57400000       0.06313808       0.05572494       0.06302192
Fe       6.89939771      12.77999972       9.50546340       2.61900000       0.49543862      -0.45690580       0.00418827
Fe       9.74106145       8.60735018      13.05309904       2.47500000      -0.17980125       0.31668411      -0.21048234
Fe       6.70295983      10.73104810       8.14529857       2.47400000       0.24602226       0.20483765       0.40306148
Fe       9.10078169       9.64316211      15.33673176       2.71900000      -0.09577734      -0.07401661      -0.06968235
Fe      10.78614992      10.90240318       7.52928355       2.30500000       0.73020611      -0.12515361      -0.47258142
Fe      10.97419170      12.23230657      11.10369640       2.52200000       0.04174992      -0.15513732      -0.05060010
Fe      13.12474575       8.06329230       9.35611075       2.76000000       0.09141119       0.02068649      -0.45130860
Fe       8.76043947       9.94920294       7.23969713       2.29300000      -0.36897135      -0.43928869      -0.40240429
Fe      11.43075195       8.37999080      11.01125875       2.32300000       0.50736481      -0.36505392       0.27064394
Fe       7.53143902      10.34288982      13.14185002       2.63000000       0.10217761      -0.20732633       0.02268248
Fe       6.91871997       6.70928286       7.91684494       2.84900000      -0.21088465      -0.06120076       0.21228462
Fe       5.00000000      11.28183279       9.75327935       2.92000000      -0.38026373      -0.12503641      -0.21930697
Fe       8.53630251      13.63502267       5.59947333       2.96400000      -0.01904772       0.16323622       0.08052679
Fe       9.64873670      11.24781489       5.28441855       2.76400000      -0.03811004       0.15755311       0.03954307
Fe      11.37475526       6.31401024       9.73063375       2.72200000      -0.01639172      -0.15118248       0.19268203
Fe      11.16517676      12.88950360       8.64468926       2.31400000      -0.09535634      -0.15177938       0.26269487
Fe       6.36577606      12.91501702       7.10422234       2.87900000      -0.06887108       0.28959580      -0.18428862
Fe       9.53598215       5.00000000      10.85793922       2.90400000      -0.24769353      -0.09237353       0.02141159
Fe       7.61413265      13.07855624      13.46253625       2.68300000       0.29616266       0.10805329       0.28894099
Fe      12.59895398       9.25121199       7.39568234       2.75400000       0.37246782       0.18068963       0.01751329
Fe       6.66288162       8.79124330       6.79416950       2.83300000       0.07730909      -0.14911468       0.08960459
73
Lattice="19.665804399999995 0.0 0.0 0.0 20.92807674 0.0 0.0 0.0 20.295622669999993" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="8.11757587294392 -0.6367506772099769 1.5392787477391863 -0.6367506772099769 5.52912915796042 -1.2097939634849695 1.5392787477391863 -1.2097939634849695 10.97608332120534" energy=-528.52165169 stress="-0.000271016930569856 2.1258835984632538e-05 -5.139103200675041e-05 2.1258835984632538e-05 -0.000184597918956227 4.039070921387395e-05 -5.139103200675041e-05 4.039070921387395e-05 -0.00036645230767806247" free_energy=-528.75450522 "energy_our GAP"=-531.4189003384322 "binding_energy_our GAP"=-3.798939725405689 "energy_GAP Dragoni"=-252570.68508104354 "binding_energy_GAP Dragoni"=0.9143474284655895 "energy_EAM Mendelev"=-248.1181800712426 "binding_energy_EAM Mendelev"=-3.3988791790581176 energy_Finnis-Sinclair=-257.3734571137723 binding_energy_Finnis-Sinclair=-3.5256637960790727 pbc="T T T"
Fe       7.21869882       7.70076069       9.20548743       2.73300000      -0.15065665      -0.22804852       0.18402515
Fe       9.12394937       8.49635337       5.30413736       2.85800000      -0.28517037      -0.03672304      -0.40853147
Fe      10.90303785       5.00000000      10.24277036       2.84200000      -0.09468016       0.11258907      -0.12371811
Fe       9.66509725      14.06027696       7.24803021       2.80300000       0.10632857       0.06525814      -0.22178831
Fe       7.02625436      12.35338904       9.83550618       2.23000000      -0.38188156       0.31762398      -0.18225341
Fe      12.18623511      14.08344468       7.53001481       2.90600000       0.21467934       0.04401429      -0.11111300
Fe      11.33719022      10.07334730       5.00000000       2.96000000      -0.16101690       0.08210008      -0.07078487
Fe       8.05025897      13.48244742      11.59919642       2.19600000      -0.77766755       0.59537687       0.17246331
Fe       9.12781730      14.65480380      13.40333573       2.74700000       0.09418446       0.21383450       0.04880090
Fe       5.14873504      13.54070099       9.17287276       2.86700000      -0.15316004      -0.10309088      -0.27448053
Fe      10.89824660       6.04173397       8.01475878       2.82600000      -0.12778128      -0.29753857       0.33241541
Fe       6.27343124      11.60510875       7.65725573       2.88700000      -0.07236566       0.06164475      -0.15378313
Fe       7.49394153      10.93790498      14.55243981       2.85600000       0.04518311       0.03798911       0.16457499
Fe      14.43093229      11.58571472      10.44764856       2.94400000       0.00236672       0.03542904      -0.28947082
Fe      14.60908036       9.82950187       7.78339865       2.98300000      -0.18453135       0.04798987       0.10412915
Fe      10.23090759      11.17024350      14.98334469       2.84000000       0.00651072      -0.37733713      -0.00872791
Fe      12.90223505      12.89920308      12.39059496       2.81200000       0.32137876       0.23635376       0.21038757
Fe       9.14518950      15.68527315      11.14483205       2.81900000       0.02908392      -0.03463751      -0.02966817
Fe      11.50927291      15.33867854      12.19128986       2.91800000       0.20983750       0.20289356       0.01212935
Fe      11.04770036      12.06915580       6.60452207       2.68400000      -0.01740440      -0.39321810       0.33877514
Fe       9.23192602       9.81333897      13.21966352       2.38200000      -0.21505453      -0.05697691      -0.07723628
Fe       8.92809849      13.76254090       9.54936550       2.14900000      -0.34719960       0.34324696      -0.47530153
Fe      10.95901565       9.10387622      11.11581697       2.69800000      -0.10537922      -0.14341175      -0.09285047
Fe       7.53606304       9.49926543       7.12923612       2.83600000      -0.30833464      -0.03476005      -0.33003584
Fe      12.40096842       6.90108560       9.87652081       2.55700000      -0.11821557      -0.02640823       0.44635742
Fe      12.32334036       9.88716400       7.25449102       2.12200000       0.31078894      -0.12408378       0.00347842
Fe       8.68896574      15.92807674       8.60083512       2.87700000      -0.02794358      -0.01794634      -0.09830147
Fe       6.89015439      15.34403660      12.47096973       2.85800000      -0.09075720       0.09200457       0.06249549
Fe      13.21445171       7.62241634       7.68793937       2.74100000       0.35045810      -0.03595482       0.00091613
Fe       6.98222197       8.83591401      13.27524272       2.83500000      -0.15239975      -0.02925248       0.45146495
Fe      13.33189802       8.09380357      11.74231425       2.80800000      -0.07960603      -0.21028481       0.37819339
Fe       9.05058408       5.27213332      11.68116194       2.81700000      -0.00442287       0.11637824       0.04251535
Fe       8.41253822       5.45951047       9.28120461       2.92200000       0.21660145       0.19535947      -0.05691466
Fe       6.84646241      15.03981914       9.99595076       2.73400000       0.16737648      -0.51627357       0.11335124
Fe      13.16144482       9.50445894       9.71135178       2.39600000      -0.18191744       0.41160613      -0.10525042
Fe       8.72969416      11.68714248       8.12548505       2.50500000      -0.00976198       0.10101879       0.05200192
Fe      13.19623571      11.96732747       8.35551253       2.65500000      -0.37475946      -0.24000692       0.22001066
Fe      10.90887018      15.16951285       9.46670786       2.74300000       0.10640696       0.48341763       0.01931899
Fe       9.66495259       7.16051910      10.19005083       2.44800000       0.01092885      -0.14168196      -0.05364573
Fe      12.83831434      13.82640265      10.13853085       2.83900000       0.12228975       0.26448463       0.02623771
Fe       7.07089077      11.07037881      12.02726101       2.46700000       0.63664316       0.02507909      -0.46728946
Fe      14.66580440       7.85916323       9.61016222       2.85800000       0.37597085      -0.20352256      -0.11784830
Fe       5.00000000      11.23478320      10.58698683       2.85900000      -0.01626949       0.01071328       0.13095247
Fe       9.21299497       7.45703468      12.81155599       2.75000000       0.24631305      -0.13066287       0.14083719
Fe      11.58197851       8.98809687      13.46136371       2.83800000       0.06272502      -0.19102833       0.01442371
Fe      13.35833403      11.52199182       5.97511138       2.90800000       0.00988464      -0.05244009      -0.17403425
Fe       8.30295470       9.02615245      11.20170204       2.32600000      -0.13782624      -0.18515519      -0.06732970
Fe       9.29226629      11.31791800      10.70543127       2.60900000       0.01521217       0.35386720       0.07282379
Fe       6.89120097      10.10259523       9.47058116       2.29700000      -0.15399416      -0.14141316       0.04850149
Fe      13.34319750      10.38662317      12.26705423       2.65500000       0.01671294      -0.37442690      -0.02533449
Fe      11.08236921      13.31058405      13.98274689       2.78600000      -0.05991787       0.21273825       0.08406324
Fe       7.27502619      13.79051066       7.74258211       2.83300000      -0.02403196       0.34225609      -0.02379441
Fe      10.59407867      13.49083854      11.45629668       2.47700000      -0.34104859      -0.80896228      -0.09541275
Fe       9.02659172       9.32533813       9.05639778       1.90100000      -0.07030522      -0.05627344       0.44046526
Fe      10.86165372      12.80454225       8.98697487       2.02300000       0.51259652       0.06120558      -0.14801546
Fe       9.03196926      12.18816942      13.09627622       2.28600000       0.38292480      -0.11551586       0.87444860
Fe       6.84192989      13.14489210      13.72065375       2.76800000       0.01813043       0.01930522       0.05432810
Fe      11.24506514       7.77067444       6.16508848       2.77700000       0.06773857       0.05010065      -0.05060311
Fe      12.07001949      11.54468218      10.58492894       2.05500000       0.25380040       0.39537854      -0.02358448
Fe      10.92590993      10.58645129       8.94940327       1.59200000       0.10682441       0.21738910      -0.56969453
Fe       8.79897744      13.11208049      15.29562267       2.86500000      -0.01607780      -0.06246552      -0.00426198
Fe      11.06704215      11.18415410      12.55751629       2.28700000       0.08519460       0.09252315       0.85721656
Fe       9.91601393       9.82988331       6.91519898       2.17300000       0.08175346       0.03016172      -0.52739558
Fe       8.99643978       7.41616951       7.49413958       2.67600000      -0.01113255      -0.13417207       0.01400818
Fe       5.20154405      11.09185652      13.19018817       2.92100000      -0.07377594      -0.10382059      -0.00939448
Fe       7.26495679       6.84579362      11.43386959       2.76900000       0.09547780      -0.03218048      -0.15555511
Fe       5.59977117      13.33062281      11.62039990       2.75500000      -0.22964858      -0.01866773       0.11469034
Fe      11.29818060       6.65542260      12.05963414       2.80400000      -0.03844366      -0.02906629       0.09156859
Fe       8.62470677      11.62695568       5.84705243       3.00300000       0.01038597      -0.17541023       0.18394185
Fe      13.42059955       8.87347156       5.53693264       2.85400000       0.19097706       0.08728953      -0.17440147
Fe      11.07532271       8.32804366       8.61801938       2.03600000       0.30565483      -0.05847124      -0.46860744
Fe      12.56516509      11.36868156      14.41883837       2.86300000       0.17814983      -0.09867294      -0.04501367
Fe       5.80644444       8.92596807      11.27035286       2.80200000      -0.37293429       0.06134231      -0.19488520
74
Lattice="20.24763712 0.0 0.0 0.0 19.779399709999993 0.0 0.0 0.0 20.837533840000006" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="5.717880996956257 -0.6705841194657607 -0.8488533045973172 -0.6705841194657607 6.047711571285039 -0.4664046772829433 -0.8488533045973172 -0.4664046772829433 5.695077292595887" energy=-537.90803038 stress="-0.00019935198520155563 2.3379688302589418e-05 2.9594983090143967e-05 2.3379688302589418e-05 -0.00021085141651319244 1.626104117471841e-05 2.9594983090143967e-05 1.626104117471841e-05 -0.00019855694176910063" free_energy=-538.08970586 "energy_our GAP"=-539.5015649806971 "binding_energy_our GAP"=-3.8097904507938614 "energy_GAP Dragoni"=-256030.54758582677 "binding_energy_GAP Dragoni"=0.9144811255901004 "energy_EAM Mendelev"=-252.8409270329314 "binding_energy_EAM Mendelev"=-3.4167692842288027 energy_Finnis-Sinclair=-261.9912010065877 binding_energy_Finnis-Sinclair=-3.540421635224158 pbc="T T T"
Fe      14.77993584      10.78297756      14.19896316       2.95800000       0.29068250       0.02348407       0.16130401
Fe      10.59787250      10.42253603       5.36972459       2.88100000       0.07235618      -0.07661905       0.24253206
Fe       9.45422877       7.20952974       8.93053702       2.41200000      -0.09425931       0.25600839       0.04940014
Fe      13.03403539      11.63850403      10.56728754       2.22200000       0.23217054       0.16650539      -0.32288291
Fe       5.69087488       8.83511308       9.82161874       2.69000000      -0.06684116      -0.08571422      -0.00131170
Fe      11.60567579      12.48269188      12.10897727       2.25500000       0.35345351       0.72957757       0.18069177
Fe      12.75226461      14.13361708      10.72609508       2.70000000      -0.05514372       0.03049619      -0.17067464
Fe      13.68580807       9.34556624      10.32559426       2.48000000      -0.35802687      -0.06293620       0.02585718
Fe       6.85517868      11.33000870      13.03579691       2.80500000      -0.12322584      -0.12208164       0.19177331
Fe      14.11799781      12.83949965      12.44678847       2.78200000       0.08432938      -0.04011065       0.19386453
Fe       8.30150658      11.80055428       9.39124603       2.32700000       0.17598945       0.62210286      -0.36963524
Fe       7.75401257       6.98857488      12.71173302       2.67300000       0.09367322       0.05432747       0.24806478
Fe       8.61973380      11.66888522      14.60228996       2.77000000      -0.60758429       0.07069071      -0.40451293
Fe      10.17032902      13.48137378      13.83746105       2.73900000       0.15728990       0.01904368       0.13905755
Fe       9.41089218       7.50199310      14.32346192       2.72500000      -0.17018652      -0.27393508      -0.17549745
Fe      10.14311757       6.44319801       6.68472991       2.81100000       0.08413324       0.00445753      -0.25848534
Fe       8.29570412       9.84593829       5.98133269       2.74400000       0.14084611       0.00498696      -0.20338734
Fe      11.28268608       6.01845109      10.76523330       2.68900000       0.17271845      -0.61127367      -0.22698331
Fe       6.67524016      13.53946039       8.70232382       2.89000000      -0.01539876       0.15138810      -0.01619548
Fe      11.20639753      12.79577339       7.02327666       2.80400000      -0.02650514       0.11202969       0.26743337
Fe       7.37592954      10.37498181      10.87521115       2.28600000      -0.68684220      -0.00179886       0.36787720
Fe       9.61641949       9.83708308       9.98505310       2.02300000      -0.25703235      -0.11181692      -0.76615856
Fe       7.34504524      11.75067306       7.16112778       2.82000000      -0.17234555      -0.08204708      -0.10866856
Fe      13.17248509       8.70565333       8.00620910       2.68400000       0.03203049       0.01492624      -0.16475988
Fe       6.97030875       6.94977490       8.79777714       2.83400000      -0.33630784      -0.06009946      -0.08837595
Fe       7.46838064       9.18908681      14.61167254       2.83500000      -0.14023978      -0.00142911       0.15655215
Fe      15.24763712      11.00759127      11.31194419       2.85200000       0.25859840      -0.21072637       0.08889507
Fe      12.10582976       8.15773171       5.86761727       2.88000000      -0.26826211       0.21238579       0.16539354
Fe      14.33523155      10.95778469       8.64043527       2.89700000       0.16900717       0.11375623       0.01562147
Fe      12.94943509      12.98959398       8.56943953       2.72500000      -0.10822577       0.00807816      -0.34280253
Fe      12.62719338      12.42769142      14.35728909       2.69700000      -0.04629498       0.10086581       0.24736915
Fe      13.46480702       8.33239234      14.26532302       2.82800000       0.27030009      -0.20042065       0.08617712
Fe      13.57152659       6.92054095       9.91376175       2.94000000       0.10132501       0.00660803       0.04821207
Fe       5.99437084       6.76090319      11.06548700       2.89700000       0.08630326      -0.13900931      -0.10311834
Fe       6.55097183      12.64253622      10.95574649       2.70600000       0.03427856       0.28468515       0.39798966
Fe      11.55609205       6.50063822      13.60817923       2.82700000       0.08738740      -0.19045010      -0.26929037
Fe      11.74509523      10.54486113       8.89133268       2.40600000       0.35635676       0.22082188      -0.21605067
Fe       9.84035980       8.17160301       5.00000000       2.84300000       0.02250142      -0.03408800       0.41061721
Fe       8.80944112       9.57291240      12.79968493       2.63500000       0.34061556      -0.03717325      -0.58827214
Fe      11.47672992       8.30280778       9.77450504       2.35600000       0.32642516      -0.15075151      -0.03957334
Fe      11.23884684      10.14291845      11.38235626       2.11500000       0.41995908      -0.14111582       0.25002160
Fe      12.52902446      10.75215903       6.74707984       2.74700000      -0.03839884      -0.29105325      -0.25149293
Fe      13.17126173      10.42224767      12.80189583       2.45300000      -0.84720310      -0.06366536      -0.55518930
Fe      10.67392337      11.07953834      13.58802660       2.25000000       0.07646429       0.17308000       0.79640845
Fe      10.71029332      12.01914838      15.83753384       2.86800000       0.04798323       0.10580633       0.16133342
Fe       6.26645378       8.87989056      12.42770566       2.73700000      -0.10913572      -0.01037032      -0.01705394
Fe       7.93701487       8.18132608      10.61952537       2.29400000      -0.10693122      -0.24349829       0.53390626
Fe      12.40965050      14.54415820      13.15341175       2.86600000       0.03489040       0.12262167       0.12637714
Fe      12.67185852       7.81387905      11.94311400       2.46100000       0.13000886       0.33486190      -0.25468179
Fe      10.90258293      14.77939971       9.15929555       2.86100000       0.09783868      -0.16373358      -0.23721620
Fe      12.31126967      10.18480676      15.29049865       2.76800000       0.14529437       0.11691752       0.07065154
Fe       7.87677815       9.44472967       8.42402480       2.47100000       0.38672100      -0.02342635       0.15824146
Fe       5.00000000      10.68446487      11.26800221       2.88800000      -0.08041336       0.10588467       0.14298751
Fe      10.47160305      14.51626941      11.61318528       2.71800000      -0.57699064      -0.02730130      -0.12908029
Fe      10.47067043       8.84855199       7.41310014       2.59600000      -0.12920701      -0.06052165       0.10767928
Fe      11.95866563       6.59679509       8.18842191       2.64200000      -0.30586972      -0.15046933      -0.23217944
Fe      10.02610384       7.68088125      11.70410236       2.48500000      -0.02052434       0.45477717       0.04244814
Fe       5.89653038      11.18736494       9.03086235       2.70100000      -0.12195358      -0.16604889      -0.28544657
Fe       8.06162270       7.64993511       6.77034379       2.73300000       0.24141359      -0.12461494      -0.12883615
Fe       9.11130460      12.00103687      11.82408481       2.64500000       0.28282732      -0.38934333      -0.35875742
Fe      10.25498299       5.00000000       8.87903475       2.89100000      -0.08850734       0.03986776      -0.12364270
Fe      14.90743232       8.79508780      12.35398117       2.86500000       0.21269423       0.09590149       0.26073253
Fe       9.80719530       9.68705349      15.38554373       2.72200000      -0.13178158      -0.11544726       0.11779998
Fe      11.46248660       7.88489321      15.69056134       2.86800000       0.08006062      -0.00127200       0.11243223
Fe       9.71923129      11.12337734       7.54790364       2.37100000      -0.03866111       0.35675094       0.11885388
Fe      10.68932749      12.53768707       9.75665088       2.64200000      -0.16588212      -0.20036795       0.17466129
Fe       5.92109301       9.30665321       7.36723441       2.87600000       0.00110013      -0.07124300      -0.29239251
Fe       8.50850290      14.02142854      10.36426022       2.73100000       0.25430895       0.28226080      -0.12541925
Fe       7.92867490      13.68759320      12.82037322       2.81800000      -0.23581074       0.18215350       0.18882768
Fe      14.90472124      13.11742392      10.09677775       2.88600000       0.10344242      -0.12084074      -0.13451154
Fe      11.21286427       8.88835086      13.46933621       2.26700000       0.00376823      -0.52924432       0.44765789
Fe       9.64828702       5.43350301      12.60866355       2.83900000      -0.02908118      -0.05078477       0.23715197
Fe       9.06643459      13.59819682       7.97329353       2.81600000       0.09242604      -0.11291961      -0.04278857
Fe       8.47053175       5.77957427      10.54254462       2.79100000       0.00510062      -0.02834643       0.27246969
75
Lattice="20.7892035 0.0 0.0 0.0 18.9341421 0.0 0.0 0.0 20.34715131" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="5.163655635415847 0.26933540516801 1.9935682629114386 0.26933540516801 4.905418414250574 0.006580168679808585 1.9935682629114386 0.006580168679808585 -0.44275823094318895" energy=-544.28695142 stress="-0.00017730885366318286 -9.2483998378414e-06 -6.845485608523992e-05 -9.2483998378414e-06 -0.00016844154164804052 -2.2594887186609983e-07 -6.845485608523992e-05 -2.2594887186609983e-07 1.5203367521264483e-05" free_energy=-544.47588589 "energy_our GAP"=-546.2522535899993 "binding_energy_our GAP"=-3.802592143065513 "energy_GAP Dragoni"=-259490.83201126885 "binding_energy_GAP Dragoni"=0.9089856486734789 "energy_EAM Mendelev"=-255.5417305899236 "binding_energy_EAM Mendelev"=-3.4072230745323147 energy_Finnis-Sinclair=-264.4041376353207 binding_energy_Finnis-Sinclair=-3.525388501804276 pbc="T T T"
Fe      12.88085879      13.39383632      12.41659137       2.86500000      -0.11165565       0.06810200      -0.05012394
Fe       9.72767645       9.21063124       5.00000000       2.84500000       0.00624617      -0.17072196      -0.12131217
Fe      15.16887900       7.75933929      11.57057448       2.83500000      -0.01801988       0.16750353       0.08472374
Fe      10.71783907       9.38901222      10.99179320       2.31300000       0.51392292       0.24930517      -0.14454289
Fe       9.24714508      13.93414210       9.16553472       2.82500000       0.21897200      -0.03231539       0.10884316
Fe      14.44211205       9.02763019      13.96247087       2.76700000       0.17571181       0.19318427      -0.09339880
Fe       6.31560614      11.79485868      11.26528799       2.74800000       0.00256765       0.32843238      -0.10478273
Fe      13.65882249       5.80001212      11.10076749       2.75000000      -0.00462600      -0.01780971      -0.03031070
Fe       6.43916721       7.49430065       6.93933086       2.83700000       0.15379650       0.03182952      -0.24504528
Fe       8.75193375      11.94061513       7.99515756       2.38600000      -0.39577864      -0.20703005       0.08259559
Fe      13.74053997      11.27871391      13.44026200       2.68100000      -0.04625439       0.04018490       0.05916299
Fe      11.27268960       6.97312912       5.50082172       2.84900000      -0.19493476      -0.12610117      -0.31463454
Fe       9.19479370       9.40367383       9.27608164       2.31800000      -0.06726414       0.14587949      -0.72916089
Fe      12.91136034      12.96239606       9.56259241       2.85600000       0.02409261       0.23863384      -0.01725142
Fe       5.87461497       9.92434182      12.86848432       2.86400000      -0.05888081      -0.09131759      -0.06807702
Fe       8.13164980      13.86192049      11.38672326       2.85300000       0.11285312      -0.00569762       0.00600524
Fe      10.83514469      11.69568134       9.27836614       2.51300000       0.31591953      -0.11217658      -0.57420625
Fe      11.22036670       7.06947343      11.65769105       2.40000000      -0.01914338      -0.03826313       0.33273627
Fe       9.53725337       5.32947709      10.52096798       2.91200000      -0.18688815      -0.02908426       0.03818072
Fe       8.47874751       6.85978605       8.23416513       2.41300000      -0.42391511       0.16385082       0.32729623
Fe      10.30988191      10.49234836       7.06652341       2.10700000      -0.00138915       0.40630670      -0.04153351
Fe       8.62778453      11.29522875       5.55313642       2.86200000      -0.02291813       0.00610627       0.00070783
Fe       9.23400917      11.71557780      15.06369493       2.86700000      -0.10257897       0.33505010      -0.03422526
Fe       6.96483551       5.89205356       9.75313166       2.88300000      -0.13800147      -0.04136573       0.11745498
Fe      11.18813753       7.11429371      14.24275254       2.80700000       0.03223437       0.00526607       0.19727191
Fe      11.81224168       9.35263770      13.34770188       2.36900000       0.16166306      -0.16919856      -0.08684373
Fe       9.76424122      10.68464807      12.86860189       2.36300000      -0.02057026       0.27518197       0.26567354
Fe      10.90558978      13.65433366      10.79461749       2.66800000      -0.04327288       0.31494571       0.11802675
Fe       7.77620003      11.96886784      13.08996924       2.67700000      -0.52641768      -0.04357274      -0.02814016
Fe      10.19347245       8.13572220       7.15631371       2.08600000      -0.31317233       0.00461762      -0.21781490
Fe       9.40113649       5.93615363      12.98901524       2.73600000      -0.14831947       0.24159982       0.01888294
Fe       9.96568347      13.11602332      12.90143698       2.76400000      -0.01275623       0.20794616      -0.16371706
Fe      10.24920570       9.50861161      15.14891962       2.69800000      -0.01818741       0.06214986      -0.21591097
Fe      14.77855028      11.58934115       8.65836755       2.86500000       0.00280298       0.06999143      -0.33366075
Fe      11.27973721      11.17136174       5.09790146       2.88000000       0.10640670       0.30371439       0.07261283
Fe       5.45334081       9.60681621       7.69743796       2.79600000      -0.06004456      -0.15774673       0.02543583
Fe      12.48558000       7.11048365       7.68231892       2.72300000       0.19728905      -0.12372179       0.06650775
Fe      13.23703168       7.27281287      12.96548481       2.60300000       0.02376040      -0.30032623      -0.44805165
Fe       7.33609232       7.62859168      13.37440272       2.64000000      -0.27174870      -0.18713051      -0.35311174
Fe       8.93585033       7.47262819      15.12719573       2.84800000       0.10250293      -0.07049971       0.05816829
Fe      12.21204397       9.14332574       6.02974287       2.76700000      -0.24727223       0.01697459       0.05202049
Fe      10.92168966      12.85098989       7.12649095       2.93700000      -0.24329696      -0.20567016       0.17920110
Fe      10.42698167       5.73159229       7.43609133       2.89000000      -0.06001616      -0.54713701       0.01314659
Fe       6.99413661      13.04846223       9.29557506       2.76200000       0.01266519       0.18696979      -0.13235834
Fe      11.76521710       5.00000000      12.45253395       2.90400000      -0.27036570       0.34107177      -0.21037152
Fe       7.79513108       9.66841581      11.53122019       2.61800000       0.02565532      -0.14025032      -0.16469776
Fe      15.16407411       9.56786487       9.92435892       2.68700000      -0.08630147      -0.10622304       0.31437877
Fe      13.90537288       9.13979212       7.89314603       2.71800000       0.54361254       0.19988818       0.22235913
Fe       7.22206705       5.58819506      12.07827425       2.84300000       0.19478038      -0.21803425      -0.26995307
Fe      11.48710494      11.79107283      14.20717801       2.62300000       0.22355079      -0.21855172       0.38761832
Fe       9.53015468       8.37991677      12.93790019       2.29900000       0.23963176      -0.23518141       0.25483389
Fe      12.91569842      10.55107786       9.76714745       2.06800000       0.48422505      -0.31304548       0.06236793
Fe      14.41131519      11.84302379      11.13567803       2.68500000       0.00144514       0.04682751      -0.00388153
Fe       5.25985191       9.77628622      10.39587452       2.75900000      -0.12392084      -0.11632443       0.02898651
Fe      12.67660733      10.08884423      15.34715131       2.81900000       0.20899430      -0.06094344       0.41216588
Fe       6.02655405       7.69920063      11.43748467       2.80200000      -0.14952876      -0.14621595      -0.01631158
Fe       5.00000000      11.68729750       8.94875140       2.83400000       0.04529185       0.09019970       0.09216189
Fe       8.99858723      11.78100891      10.73998023       2.62600000      -0.16220420      -0.20292827       0.06755338
Fe      11.93055241       5.48837873       9.53158627       2.80100000       0.14468950      -0.22971419       0.26220369
Fe      12.95889692       7.85563334      10.06620790       2.42700000      -0.41906150       0.41640169       0.30900824
Fe       6.83052984       8.28570704       9.22076843       2.43100000       0.08858901       0.00028296       0.47872007
Fe      12.67377182      11.22414140       7.39655655       2.63800000       0.01117535       0.31158936      -0.01811645
Fe       7.19892359      10.65379739       9.25883527       2.32300000      -0.46255850       0.17291745      -0.12918413
Fe      13.45762509       9.53779049      11.74544152       2.33400000       0.16345752      -0.03588399       0.13739799
Fe       7.91453423       9.79319151      14.24586156       2.71600000       0.01401144      -0.07055450       0.23016123
Fe       8.52801636       7.42072872      10.94537546       2.50900000       0.38226797      -0.07837529      -0.15742484
Fe      15.78920350      10.14252338      12.26588191       2.85400000      -0.11536469      -0.13148068       0.00301489
Fe      10.48709015       7.29801925       9.41087608       2.27600000       0.34596484       0.05564008       0.04342115
Fe      11.57091067       9.27054218       8.59944464       2.05800000       0.23707432      -0.07658143      -0.44872135
Fe       6.57561685      11.54416751       7.01319969       2.78600000       0.01078919       0.08916033      -0.20010199
Fe      14.81421333       7.15405597       9.05507805       2.85600000       0.20452795      -0.40319205      -0.11130792
Fe       8.55886027       7.22265478       5.73608299       2.86500000      -0.16421291      -0.13012479       0.00658963
Fe      11.77006440      11.55126509      11.69556204       2.44800000      -0.16680596      -0.31984050       0.05027586
Fe       6.83095671       9.36649543       5.25225838       2.91600000       0.22057206       0.09057850       0.20363611
Fe       8.02003812       9.38823440       7.13038245       2.41600000      -0.07606521       0.03204841       0.48677755
76
Lattice="19.683187700000005 0.0 0.0 0.0 21.12250107 0.0 0.0 0.0 20.439180459999996" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="0.10381719606884024 2.047129394181079 0.37835575321510145 2.047129394181079 3.558412703419848 1.2037021804471257 0.37835575321510145 1.2037021804471257 1.4985511249220018" energy=-551.93316179 stress="-3.4526156031648417e-06 -6.808073378672535e-05 -1.2582857431744145e-05 -6.808073378672535e-05 -0.00011834100406815774 -4.0031142114640954e-05 -1.2582857431744145e-05 -4.0031142114640954e-05 -4.983684006082334e-05" free_energy=-552.11954306 "energy_our GAP"=-553.877150351384 "binding_energy_our GAP"=-3.8070860033311007 "energy_GAP Dragoni"=-262951.23502774874 "binding_energy_GAP Dragoni"=0.9020743811784087 "energy_EAM Mendelev"=-258.8970937136526 "binding_energy_EAM Mendelev"=-3.4065407067585873 energy_Finnis-Sinclair=-267.5219569557997 binding_energy_Finnis-Sinclair=-3.520025749418417 pbc="T T T"
Fe      10.81810776      10.03452513       5.00000000       2.89200000       0.07842769      -0.11361475       0.00954421
Fe      11.95405007       5.41500055      11.74049425       2.87000000      -0.14225381       0.37072880      -0.13716385
Fe       9.11205991       7.08091994       8.94190970       2.73200000      -0.15677891      -0.14865856      -0.01191937
Fe      10.29362532       8.10472034       6.60518722       2.92100000      -0.40865808      -0.09560249       0.10508477
Fe       7.33458285       8.00790832       7.01363240       2.87900000       0.00770317      -0.12866156      -0.14667151
Fe      12.79401895       8.89901345      14.46064082       2.88400000      -0.00568608      -0.05564435       0.14019792
Fe      12.22784953      14.70930968       9.23705096       2.74200000       0.29027928       0.15862951       0.43886005
Fe      10.29787205       8.86148097      14.98282703       2.89500000      -0.17083123       0.00235490       0.27976715
Fe      13.49542718      12.98962558       8.13405461       2.64600000      -0.11417240       0.04819416       0.02416291
Fe       8.94055584      14.06390950       7.14277024       2.62400000      -0.25341466       0.27000853       0.12701373
Fe       7.11076726       8.26710459       9.91269819       2.54600000      -0.26124071      -0.17981882      -0.18482673
Fe       7.22474408      11.81323605      13.77351968       2.53000000       0.35884395       0.13692991      -0.95714498
Fe      12.60758156       9.51430625       6.62701053       2.61800000      -0.08821388      -0.55003232      -0.15451191
Fe      10.82978980      12.91247631       8.35509625       2.46500000      -0.06459530      -0.03524889       0.42125056
Fe       9.82284427      12.63329146      13.53056007       2.30000000      -0.42642045       0.43596996       0.00678070
Fe       5.24951269       9.70923702      10.70879571       2.75300000      -0.16987312       0.07272302      -0.10227328
Fe       8.12741591      13.84123550      14.60359714       2.94000000       0.11192800       0.09920667       0.04485378
Fe       9.34843076       9.17941896      10.76276511       2.52700000      -0.11199287       0.16248981       0.30702176
Fe      12.22053518      12.90184408      13.10274692       2.72100000       0.20037982       0.27354060       0.00493294
Fe       8.63952894      11.82149055       7.86687421       2.32200000      -0.31566422      -0.20781327      -0.39999640
Fe      11.15126786       8.55173670       8.76936562       2.55100000      -0.20886330       0.23422129       0.19673428
Fe      12.24523525      11.89668110       6.33981499       2.76400000       0.24044143       0.25896538      -0.19002171
Fe       5.00000000      11.45468742       9.01056532       2.86300000      -0.11258730       0.04278920       0.19563639
Fe       5.26174160      10.76816501      12.88408111       2.91500000       0.21781062      -0.06235188       0.18230178
Fe       7.15018393       9.42879696      14.33165580       2.94900000       0.14511061      -0.21373087       0.06591586
Fe       5.84580959      13.58647103      13.04433892       2.94300000       0.03758445       0.02213792      -0.10042062
Fe      14.50843740      10.92281252       7.44700277       2.87800000      -0.08633971      -0.13146288      -0.01339574
Fe       9.85697340       5.00000000      10.54188216       2.79800000      -0.00107828       0.16413943      -0.07209870
Fe      11.25099052       6.04608742       8.91984139       2.69800000       0.13871625      -0.16196317      -0.14014846
Fe       6.39859777      14.57347516      10.55509586       2.89300000      -0.19079059       0.07878033      -0.08945091
Fe       8.51606164      10.09269047       5.88442365       2.81000000      -0.12808557       0.00161583       0.01947188
Fe       8.06773585      13.88251694      12.22361290       2.28900000      -0.30492095       0.00896957       0.20614917
Fe       8.29240608       6.71427541      11.23774592       2.58100000      -0.39035283      -0.01114049      -0.02615123
Fe      10.13648220      11.09659762       9.67187436       2.12600000      -0.09688605      -0.02696010      -0.02279780
Fe      13.10806609       7.80974357      12.34866047       2.62700000       0.04750325      -0.01068557      -0.16105832
Fe      10.47882312      10.43682982       7.33380434       2.30000000       0.09320864       0.31898177      -0.53959168
Fe       6.56112924      10.83380204       7.15530986       2.62200000      -0.10936452      -0.23142512      -0.16075012
Fe       7.28989533       9.84687598      11.93617731       2.26200000      -0.68164535      -0.11866509       0.26661773
Fe      13.02090374       7.13815066      10.04466042       2.70100000       0.17723865      -0.06412062      -0.13951153
Fe      11.44345353      10.92053692      14.33473170       2.75000000       0.13269214       0.01475883       0.30318968
Fe      13.27877978      10.47965960      12.56119182       2.62500000       0.00612550       0.14086065       0.02553764
Fe      14.43805247      12.52184153      12.17008339       2.90900000       0.05925126       0.31812844      -0.15903151
Fe      12.27135384       9.54228583      10.63270416       2.51800000      -0.18290227      -0.11636614      -0.16900377
Fe       9.02917735      11.30353771      15.43918046       2.95600000       0.05313886       0.07850295       0.00547792
Fe       8.47405711      13.39988917       9.74476502       2.47100000      -0.14917365      -0.24646990      -0.06877573
Fe      10.96758024      11.24022041      11.87687311       2.24900000      -0.16575623      -0.08287886       0.22998473
Fe       7.29420758      10.81898918       9.61441050       2.45500000       0.21816782      -0.15916842      -0.18170973
Fe       7.52452006      15.41487989       8.56985958       2.82800000      -0.04081369       0.06321450       0.24354307
Fe      12.51762911      12.42342379      10.52408230       2.49100000      -0.21154195      -0.00393945      -0.08536955
Fe       6.59774321      13.14702973       8.33199934       2.72700000      -0.10385394      -0.04242083      -0.12627716
Fe      14.45047796      11.21228927       9.97791598       2.70300000       0.06705072      -0.09574289      -0.00247723
Fe       9.54851054       5.56526933      12.86732563       2.86300000       0.37230300      -0.04161029      -0.00626471
Fe      10.20389023      14.96512725      13.01527645       2.88900000       0.22656469       0.02049401      -0.02523202
Fe       6.17963910      12.22301398      11.11179566       2.52600000       0.29896694       0.08190566       0.26230711
Fe      10.48146611      13.65927459      11.05875524       2.59100000      -0.19578516      -0.21099134      -0.00606575
Fe      11.32084276       6.89175146      13.71731242       2.75500000      -0.38048164      -0.20307515      -0.07675358
Fe      10.70524956       7.26219833      11.09928542       2.44300000       0.32971942      -0.22021967       0.13065173
Fe      12.66069071       7.24369698       7.35687248       2.82900000      -0.03286648       0.06617456       0.16107867
Fe       5.57681538       9.09865248       8.34644953       2.79800000       0.33001892      -0.10660191      -0.01032639
Fe       8.59295448      15.75077122      10.93953278       2.80100000       0.09987954      -0.01720854      -0.03378106
Fe      11.44467705      14.24806332       6.68639020       2.85300000       0.18837397       0.25980690      -0.17095978
Fe      14.68318770       9.05184233      11.00287341       2.87000000       0.04010914      -0.20686141       0.18567095
Fe      10.97972851      16.12250107      11.02124248       2.80300000       0.04936716      -0.07162718      -0.04426757
Fe       6.39143368       7.78696502      12.36747439       2.93700000      -0.11774599       0.22773901       0.13146120
Fe       8.53360613       9.33810022       8.25931130       2.27100000       0.80607750       0.14991452       0.38091282
Fe       8.85646962       7.87976395      13.21666769       2.63700000       0.21773042      -0.04587684      -0.33587465
Fe       7.49247791      12.62074679       5.84200796       2.90300000      -0.10317564      -0.16557524       0.06971287
Fe       9.90152482      12.21203709       5.78891897       2.71200000       0.19762936       0.47341707      -0.18710151
Fe      11.07618352       9.03623061      12.67990601       2.31000000       0.34715626      -0.13436466       0.43760011
Fe      12.80874688      14.61851389      11.63152004       2.76400000       0.07010641       0.05106471       0.00588168
Fe      14.55190266      13.75958039      10.10701762       2.84000000      -0.10923974       0.14790850      -0.01825483
Fe      12.35792208      10.91310503       8.64616519       2.33200000       0.31395403      -0.21495248      -0.22933474
Fe       9.19133080      10.31663294      13.35397492       2.23300000      -0.11605446      -0.60743323      -0.10061778
Fe      13.82617835       8.94741267       8.71376221       2.57500000       0.13122592       0.02820975      -0.04753067
Fe       8.67680255      11.69856418      11.43612189       2.25700000      -0.14558457       0.39562691       0.41988092
Fe       9.90552930      15.30572346       8.98521571       2.65900000       0.35490080      -0.13811830      -0.20027411
77
Lattice="20.384528369999998 0.0 0.0 0.0 20.254480140000005 0.0 0.0 0.0 19.88718165" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="6.479673995376993 2.569971217022503 -0.9541686049476551 2.569971217022503 3.6633728664817298 1.421828671517138 -0.9541686049476551 1.421828671517138 5.2663046761873495" energy=-559.55949574 stress="-0.00021593991917523306 -8.56461879536621e-05 3.179837312478153e-05 -8.56461879536621e-05 -0.00012208460506828037 -4.73834900687124e-05 3.179837312478153e-05 -4.73834900687124e-05 -0.00017550349090701198" free_energy=-559.74208955 "energy_our GAP"=-561.9043411105254 "binding_energy_our GAP"=-3.81668773732689 "energy_GAP Dragoni"=-266411.2882137316 "binding_energy_GAP Dragoni"=0.8998858803329313 "energy_EAM Mendelev"=-262.5444406347235 "binding_energy_EAM Mendelev"=-3.4096680601912146 energy_Finnis-Sinclair=-271.5959986021451 binding_energy_Finnis-Sinclair=-3.527220761066819 pbc="T T T"
Fe      13.26804700      11.95249626       9.51192583       2.55600000      -0.18967197       0.37674933       0.01380880
Fe      10.68449092      12.14126159      13.03566055       2.45400000      -0.27389082       0.12160002      -0.05128207
Fe      14.48435473      10.81822697       7.55046454       2.71200000       0.14477406      -0.02366698       0.15119283
Fe       8.02704886      10.75940826       5.79678923       2.70400000      -0.31444928      -0.08275714       0.01877036
Fe      10.39612643      10.78107553       5.12974512       2.68500000       0.31068354      -0.18641055      -0.22559283
Fe       6.65224325      12.85135125      13.10575489       2.74500000      -0.05655717      -0.11781495       0.06415122
Fe       8.66824989       8.78847068       9.18137701       2.52300000       0.06180665      -0.05597447       0.05990434
Fe      11.56686704       5.60209670       8.82403597       2.69500000      -0.33929299      -0.08536985      -0.15090717
Fe      14.48972876       7.68407147      10.75825633       2.86400000       0.44961572       0.37895939       0.24288294
Fe      12.90390547      10.96240821       5.24909277       2.87500000       0.35646345       0.03408830      -0.18240461
Fe       5.00000000      12.87092750      11.26105665       2.87300000      -0.07741629      -0.05834291      -0.05407995
Fe      11.47207784      12.90677272       5.77667867       2.81200000       0.12017624       0.18590690      -0.21643251
Fe       9.76806771       9.60047854       7.23135525       2.31900000      -0.18704329      -0.02344017      -0.13789986
Fe       9.73036043       7.08945879       7.18950749       2.65200000      -0.12023020      -0.09422557       0.20509682
Fe       8.83556082      13.13252917       9.26851784       2.64900000       0.36014594      -0.23258469       0.15628800
Fe      11.86734660      10.97127254      11.21921611       2.22400000       0.31310777       0.12518991       0.16612479
Fe      14.09893058      10.83011685      11.83264284       2.74400000       0.22161649       0.02912306       0.01358496
Fe      13.19879503       9.48045250       9.58242338       2.62800000      -0.07344785      -0.31688879       0.01023579
Fe      10.81282433       8.98154288      10.50101372       1.93700000       0.00188820       0.07840710       0.42003729
Fe       8.93435643       8.55570587      14.18162496       2.87500000       0.06560763      -0.44097936       0.10277492
Fe       7.05122320       7.17791753      10.70557151       2.76600000      -0.08983699      -0.08529634      -0.29523421
Fe       5.28963995      11.01357448       9.64589538       2.80000000      -0.16853748      -0.14599681      -0.10629607
Fe       9.46785081      14.33262365       6.96971311       2.78300000       0.19252720      -0.03705034       0.06405597
Fe       8.20120128      10.73283301      13.00596021       2.44400000       0.38159446       0.27056008      -1.11061618
Fe      12.10787198       7.19319936      10.52980347       2.19300000       0.57345578      -0.36261852      -0.25803239
Fe       9.31044316       5.00000000       8.41541052       2.82500000       0.00611324      -0.14443242      -0.21019718
Fe      12.06516206      10.76529032       7.28939506       2.47500000       0.01364631      -0.22581156       0.37549299
Fe       7.01498799      10.74972645      14.80456931       2.96500000      -0.22465700      -0.04792289       0.34332327
Fe      10.93279933      13.27139025      10.63496539       2.57100000       0.29319994      -0.02543083       0.05405925
Fe      13.57227922       5.36739404      10.41629277       2.87100000      -0.10487683      -0.29335066       0.17338285
Fe       9.95359025      10.64742285      14.88718165       2.89600000       0.04562127       0.04832318       0.15377107
Fe       7.77139209      10.91238441       8.54216404       2.60600000       0.31853821      -0.10218201       0.13343447
Fe       7.17356052      11.89757599      10.80855453       2.28700000      -0.74801216       0.04348567       0.09582561
Fe      12.86559394       8.79907301      12.26863379       2.60500000      -0.50542758      -0.33789304      -0.39221247
Fe       8.15378948       5.00861342      10.47629278       2.81900000       0.07252680       0.14049999       0.15995687
Fe      11.42721574      13.05773785       8.14086099       2.32400000      -0.17705156       0.80218646       0.52733816
Fe      15.38452837       8.58294545       8.63836373       2.82200000      -0.20886356       0.05582398      -0.20176817
Fe       9.63343133      11.93280732       7.18779424       2.28300000       0.04115207       0.12746722      -0.55294229
Fe       5.66132061      10.75362115      12.45504906       2.84000000      -0.22760095      -0.01281189       0.20308650
Fe       8.48055888       6.34516821      12.50317056       2.86300000       0.05596788      -0.14271044       0.05952000
Fe       8.82007401       8.55358372      11.66039323       2.21100000      -0.35599570      -0.20896222       0.50902336
Fe       7.56710469       8.66245020       6.83191857       2.67500000      -0.08350299      -0.09691365       0.08729100
Fe      11.50622200       8.69958545       5.79723762       2.62600000      -0.01454043      -0.02280478      -0.10150518
Fe       9.34676653      10.91103709      10.91083499       2.21300000      -0.22372050       0.12923617      -0.23513132
Fe      10.54863006       9.73118505      12.77067601       2.20600000      -0.03735872       0.03205897       0.32804310
Fe      11.67507196       8.57004197      14.44672246       2.89400000      -0.18968676      -0.08601548       0.02721755
Fe      10.65692161      10.90769309       9.11953228       2.17000000       0.10844988       0.21182483      -0.08012683
Fe      15.33249055      10.63004097       9.80665903       2.82000000       0.15128397      -0.05718036      -0.11840006
Fe      11.47323350       8.23917521       8.34678247       2.45400000      -0.17651756       0.19833517      -0.11210616
Fe       6.91236384      14.33580111      10.95282364       2.67800000       0.01460966       0.11148252      -0.04092315
Fe       6.21305394      13.15294313       8.93108779       2.74400000      -0.09226707      -0.24529516      -0.18529916
Fe      13.61383194       6.91048205       8.56980252       2.61000000       0.21020897       0.32221752      -0.06180277
Fe      12.07998933       6.53029287       6.66327556       2.84300000       0.12889116      -0.08390859      -0.10879439
Fe      10.57466740      15.12586434       8.98399602       2.81100000      -0.12843038       0.12727301      -0.15088011
Fe       6.89771075       9.57588970      10.80489145       2.30100000       0.24092220       0.47029897      -0.14323688
Fe      12.51711738      10.78500167      13.73565797       2.87600000       0.39436414       0.43553121       0.27111138
Fe       7.93362575      14.93432779      13.12525138       2.87900000       0.06883446      -0.02653075       0.13324242
Fe      12.98366158       6.32711922      12.56359856       2.92500000      -0.00110376       0.13231840       0.08924014
Fe      10.69762709       7.23052918      12.61848769       2.59300000       0.06302484       0.19894301      -0.34784893
Fe       9.11603999      12.86471608       5.00000000       2.87300000      -0.09851894       0.04670920      -0.03632766
Fe      12.85938342      13.01185344      12.03289493       2.92000000      -0.10750633      -0.17631158      -0.03417615
Fe       6.17510490       8.83187774       8.70358631       2.76700000      -0.37167455      -0.10528049      -0.24682414
Fe      10.30806260      14.56668752      12.91029237       2.93000000       0.37849756      -0.25713555      -0.17445113
Fe       5.90628616      10.95530086       7.18768976       2.83400000      -0.00522385      -0.12141386       0.02437341
Fe       7.77415867      15.10276166       8.63398743       2.86000000       0.22987010       0.01930380       0.01115903
Fe       9.22358290       8.50737556       5.11637019       2.88000000      -0.09591005       0.04089579      -0.09612039
Fe       9.64299608       6.80750791      10.04562168       2.46100000       0.38539837      -0.23331713       0.14755928
Fe      13.58851128       8.70439819       6.96726436       2.74300000      -0.00579500      -0.13143326      -0.07118810
Fe       8.81957851      13.05024387      11.87597635       2.32100000      -0.01027053       0.46780624       0.31862413
Fe       7.43474307      12.93030095       6.93646108       2.73900000      -0.13850848       0.24972985      -0.04063220
Fe      10.84524329       5.16722383      11.23652021       2.95500000      -0.08081166       0.00100449      -0.07264760
Fe       6.83563941       8.57175444      13.04075071       2.85300000      -0.19301704       0.03057025       0.29954845
Fe      12.88436310      14.30053336       9.61067500       2.91300000      -0.00508807      -0.25750799       0.06720803
Fe       7.57984028       6.68606575       8.40165184       2.81600000      -0.06373794      -0.18585911       0.16250930
Fe      13.59525846      12.99408088       7.26738832       2.90700000      -0.20614876      -0.23923794      -0.15576630
Fe       8.74157831      12.79931271      14.36099867       2.86100000      -0.09266052       0.09975820       0.16417363
Fe       9.12639852      15.25448014      10.81737555       2.76600000       0.09027539       0.07340291       0.15166226
78
Lattice="20.05548281 0.0 0.0 0.0 20.345291370000012 0.0 0.0 0.0 19.626228750000003" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="3.2464626082872243 0.16829367245313867 1.4458227443552063 0.16829367245313867 2.4441212014511997 1.4862093723112884 1.4458227443552063 1.4862093723112884 4.750374119577935" energy=-567.30534652 stress="-0.00010537800128159254 -5.462699858664671e-06 -4.693043764579192e-05 -5.462699858664671e-06 -7.933453674822217e-05 -4.8241360532028556e-05 -4.693043764579192e-05 -4.8241360532028556e-05 -0.00015419396138525906" free_energy=-567.49231613 "energy_our GAP"=-569.5540907255887 "binding_energy_our GAP"=-3.821204283988454 "energy_GAP Dragoni"=-269871.7356556682 "binding_energy_GAP Dragoni"=0.892698931384075 "energy_EAM Mendelev"=-266.6404516394927 "binding_energy_EAM Mendelev"=-3.418467328711445 energy_Finnis-Sinclair=-275.990825299617 binding_energy_Finnis-Sinclair=-3.5383439140976534 pbc="T T T"
Fe      12.68422066      11.34142026      13.14045973       2.71700000      -0.01892529       0.02330465       0.02693907
Fe       9.19625234      10.08306638       5.37950448       2.80400000      -0.11175153      -0.03828474      -0.20226118
Fe       6.47054741      12.85398981      12.61945294       2.87400000       0.01503355       0.27775470       0.09724679
Fe      13.48456846      14.11544808       9.86078839       2.88100000      -0.07592831       0.14893178      -0.00822754
Fe      14.68694815      10.52295949       7.49724263       2.77800000       0.25953017      -0.14444754      -0.04814929
Fe      11.46004529      13.30206981       8.58318938       2.42200000      -0.18000035      -0.96467880       0.19385834
Fe      12.27295330       8.84605873      13.10330040       2.67400000       0.13952238       0.08504252       0.01518083
Fe       9.05533955      12.47884318       8.56953616       2.23300000      -0.47785768      -0.06171351      -0.06949355
Fe       7.06085752       8.78022588       9.54102578       2.53200000      -0.12440777       0.39041729       0.15692085
Fe      14.42046280      12.02824142      11.55847251       2.80300000       0.54899056      -0.01755362      -0.18497787
Fe       5.27623625      12.69895104       9.52117965       2.89100000      -0.28835007       0.15156208       0.12599474
Fe       6.14477167       8.15948031      13.66206662       2.82000000       0.14027911       0.07259332       0.23255407
Fe      11.63946462      10.72584333       5.07102797       2.79400000      -0.06054599      -0.19321081      -0.22217633
Fe       8.46678262      10.80356238      10.21231661       2.22300000       0.29176310       0.10948271       0.00784855
Fe      10.95486581      10.99462071       9.17939283       2.18400000      -0.05534315       0.27324844      -0.06869814
Fe       7.26442851       6.01702084       9.46422978       2.73000000      -0.34035493      -0.11526344      -0.23581248
Fe       8.38076183      12.21729021      14.53354807       2.92400000       0.14169174       0.06945304       0.01702564
Fe      14.11625528       8.05531744      11.05513816       2.62600000       0.03271679       0.02341597      -0.04326939
Fe       9.49586085       5.31817513       8.90134386       2.63500000      -0.08112412      -0.13177408       0.04295306
Fe       8.32517530       7.15083722      13.27741933       2.74300000       0.13442562      -0.17399952       0.27845171
Fe      11.74974658       5.00000000       8.17707968       2.86900000       0.18179915      -0.09020797       0.09566265
Fe       6.13487694      11.02463649      11.01791729       2.43900000       0.38305463       0.22460377      -0.18727148
Fe      13.81272014      13.21802720       7.45528625       2.83700000       0.10557905       0.22556826       0.10453536
Fe       6.28948160      10.57635683      13.45356530       2.77900000      -0.08991614      -0.04250237       0.21328375
Fe      10.82064436       9.05497938       7.05810399       2.59900000       0.10099277       0.14687596       0.34047794
Fe      12.79971254      10.11771596      10.94302586       2.40400000      -0.04396388       0.13497838       0.29165914
Fe      10.40353619       6.40776932       6.60496167       2.69200000      -0.18421149       0.09353169       0.20143224
Fe       8.71855989       7.64491343       8.23658320       2.38300000       0.22145318      -0.22121370      -0.45322033
Fe      12.74534004       9.08649909       8.79242489       2.58800000      -0.19144003       0.05946630       0.02799945
Fe      12.37073026      11.18652330       7.34039545       2.31700000       0.23218429      -0.09104531      -0.47149902
Fe       7.56577085       9.15263380      11.88618688       2.40800000       0.17564839      -0.08387392      -0.17240507
Fe      13.19395453       9.15607998       6.12964472       2.73400000       0.26968659       0.04886287       0.05524551
Fe      10.20071090      11.80130565       6.64769495       2.28800000       0.37370296      -0.16881714       0.16052415
Fe      10.99749306       7.23730914       8.81592283       2.33100000      -0.09958721      -0.53220055       0.27106701
Fe      13.63215105      11.70506209       9.29485830       2.31200000      -0.18119172      -0.08410484      -0.47047721
Fe      11.16106891       5.51300005      10.72004449       2.74100000      -0.00903340      -0.27176105      -0.26678824
Fe       8.44391956      11.49332098      12.45328232       2.29000000       0.06898832       0.03792512      -0.32160350
Fe      13.09932761      13.75109437      12.56439571       2.85200000      -0.03120402       0.35998106      -0.12707313
Fe      13.83897380      11.68196447       5.49324344       2.84900000      -0.24352774      -0.05834272       0.13310032
Fe       8.30520020       9.52108206      14.27521868       2.75600000      -0.17751537       0.05666790      -0.04321143
Fe      14.72185225       8.06908678       8.23882158       2.79600000       0.08802750      -0.03238058       0.05900507
Fe       6.34243353       7.28790110       7.57869343       2.73800000       0.10203900      -0.09296622      -0.08440940
Fe      14.55227273       9.81795969      12.63318121       2.86700000       0.06122273       0.09879671       0.02159675
Fe       7.42601936      13.23539302      10.40157850       2.63000000       0.02729441      -0.60628065       0.03500073
Fe      10.46234452      10.76748182      14.03596040       2.68500000      -0.22974610      -0.44185638       0.21880848
Fe      12.95204703       6.35361955      12.25430447       2.89300000      -0.02465304      -0.02524203      -0.06010699
Fe       9.39943800      14.78620046       9.24938797       2.87300000       0.17146371       0.18685014      -0.04679518
Fe      10.79409024      12.95864288      12.97584134       2.69200000      -0.21469813      -0.00987305       0.40369115
Fe       7.83510797      12.11060716       6.45620474       2.84500000      -0.18008086      -0.14592812      -0.34461584
Fe       6.83122163       9.46995807       6.85694774       2.84200000       0.08991220       0.15326945       0.12223923
Fe       5.09734203       7.37410261       9.64532134       2.78100000      -0.09930589       0.06982091       0.17840937
Fe       9.78646417      12.90157642      10.75567419       2.21600000      -0.05309400       0.18115650      -0.28056906
Fe      11.92823863      13.33232047       6.04093646       2.86400000      -0.03181396       0.20178244      -0.04608410
Fe       8.66697300      13.98194547      12.51879034       2.87200000      -0.34790756       0.07142406       0.29170514
Fe       7.18665816      13.81541606       8.02505279       2.87400000      -0.04218997       0.19612452      -0.03790054
Fe       6.80081919      11.35972907       8.52796100       2.30000000      -0.00477127      -0.33232051       0.10009435
Fe       9.64827740      14.18495477       6.92702452       2.88800000       0.09879010       0.09127866      -0.00218497
Fe       8.06813351       5.65097831       6.97665161       2.83200000      -0.05669668       0.09001413      -0.05814595
Fe       9.04614840       7.08056552      10.79484988       2.46700000       0.22764407       1.03474161      -0.58075396
Fe      10.62880084      10.79012760      11.61736557       2.19500000       0.51589261      -0.43968683       0.34551718
Fe       9.95171082       9.08002711       9.82611709       1.97700000      -0.25619647       0.02015342      -0.22297271
Fe       8.77498822       5.07709395      11.58844095       2.89800000      -0.15284210      -0.41642332       0.20847250
Fe       8.83890319      10.09652034       7.84951509       2.38800000      -0.50648250       0.06659280       0.13189759
Fe      12.08961794      12.46120160      10.89050722       2.16600000       0.27171901       0.14916043       0.24072956
Fe      13.16742100       6.48213085       9.52933899       2.69400000       0.18444072       0.00399584       0.28601477
Fe       8.52157010       7.88490195       5.92570055       2.76400000       0.01310893      -0.02788563      -0.03372868
Fe      11.18880617       8.11829775       5.00000000       2.86400000      -0.21417027       0.25269442       0.01432456
Fe       9.83280494       8.85996894      12.40712930       2.22500000      -0.21860752       0.18140802       0.24696011
Fe      10.44734221       8.29266126      14.62622875       2.82900000      -0.28756955       0.17788671       0.31495693
Fe       5.15500653       8.92023475      11.56068074       2.78000000      -0.07251295       0.02989017      -0.05673309
Fe      15.05548281       9.90915471       9.95023366       2.79500000       0.15786012      -0.03930851       0.08471484
Fe      12.73040419       7.05879354       7.10755366       2.73400000       0.00910327       0.06725638      -0.27393770
Fe      10.64503714       6.61680159      12.89868641       2.65800000       0.05472881      -0.31700292      -0.06992147
Fe       6.56718117       6.91083361      11.56742665       2.70800000       0.18871006      -0.07032739      -0.26152443
Fe      11.32497049      14.74803678      10.82207562       2.89300000       0.12420315       0.23684622       0.05094066
Fe      11.65072907       7.91924213      11.00474893       2.35600000      -0.10947664       0.02315712      -0.09181824
Fe      11.89155452      15.34529137       7.99880681       2.96500000      -0.04026162       0.13717488      -0.01240391
Fe       5.00000000       9.87919427       9.15839297       2.90100000       0.00605452      -0.25266557      -0.28381872
79
Lattice="20.12149027 0.0 0.0 0.0 19.401524170000002 0.0 0.0 0.0 21.36627942" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-0.5261342983967275 1.7106264823197543 -1.0493288631822297 1.7106264823197543 0.39366716100344373 0.44561859217906846 -1.0493288631822297 0.44561859217906846 2.1020292589524034" energy=-575.27091519 stress="1.763621415589689e-05 -5.734082547910813e-05 3.517388736571433e-05 -5.734082547910813e-05 -1.3195867250542769e-05 -1.4937298228737205e-05 3.517388736571433e-05 -1.4937298228737205e-05 -7.046078973717104e-05" free_energy=-575.45947128 "energy_our GAP"=-577.1764069034709 "binding_energy_our GAP"=-3.825259228998065 "energy_GAP Dragoni"=-273331.889276872 "binding_energy_GAP Dragoni"=0.8894131802921947 "energy_EAM Mendelev"=-270.0566558847368 "binding_energy_EAM Mendelev"=-3.418438682085276 energy_Finnis-Sinclair=-279.3612842819356 binding_energy_Finnis-Sinclair=-3.5362187883789313 pbc="T T T"
Fe      13.67641081      10.60240503      14.84956430       2.88700000       0.07013200       0.02165680       0.09502713
Fe      11.58552304       5.08794950       7.54832010       2.84000000      -0.02414332       0.12317226       0.09405398
Fe       8.20598830      13.67968716       9.65841947       2.69900000      -0.07807967       0.07024487      -0.29664255
Fe       7.02254691       6.09469761      12.26103787       2.82800000      -0.03443695       0.03452432       0.11889619
Fe      11.00029334      13.06578683       6.15914572       2.84500000      -0.02959312      -0.04378006       0.07861755
Fe       5.71546248       9.26011079      10.18284949       2.57100000       0.10709307      -0.03976373       0.09728997
Fe       7.35029700      12.10400160      13.73797729       2.90100000       0.29191117      -0.00449487       0.36304654
Fe       8.65961889       8.79518178       6.29652710       2.61300000      -0.12600701       0.03305177       0.07662933
Fe      10.17321979      14.21375384      10.95889720       2.66200000       0.11050332       0.13707165      -0.00791807
Fe      10.74973166       8.70883597       5.00000000       2.89500000       0.17407756      -0.08020396      -0.58314519
Fe       8.98713078       7.50507394      12.56305393       2.52900000      -0.22615181       0.02212351       0.08916583
Fe       8.51175231       9.55013900      10.62204727       2.31100000      -0.08772229      -0.02344656      -0.45439403
Fe      11.81395596       7.16409455       8.81324705       2.46400000       0.09918180       0.29416381      -0.17129671
Fe      11.05621643       9.54627508       9.51120327       2.18000000      -0.39945186      -0.07037549       0.45592581
Fe       8.49641144      10.30272852      15.51640415       2.83300000      -0.02881672       0.47287167       0.14209229
Fe      11.18365800      12.21065860      11.98306656       2.34000000       0.07225154       0.19634419       0.31261418
Fe       8.86171374       5.27166396      11.01950571       2.69900000      -0.08005633      -0.02599299       0.07917651
Fe      14.80841421      12.29192543      10.53116153       2.84600000       0.11703794      -0.05981467       0.08996613
Fe      13.19852370       9.46029899       8.22190815       2.56800000      -0.40608506       0.04148932       0.49386203
Fe      14.53233877      10.25378132      12.32448051       2.75200000       0.17779405      -0.08961094      -0.33865574
Fe       6.35532845      10.85400554      11.82359579       2.57300000       0.14052178       0.19395794       0.28347742
Fe       5.56287723       7.55170354       8.43077134       2.77400000      -0.01989259      -0.35827416       0.16330416
Fe       7.36831228       9.09132091       8.46852197       2.21000000      -0.23454941      -0.10237307      -0.77272952
Fe      12.24348903      10.25794940      13.21216937       2.40000000       0.01150593      -0.06927842      -0.57627919
Fe      10.65807198      14.03816373       8.60604403       2.76200000      -0.22224703       0.03143348      -0.26590200
Fe       6.35880344       9.91800604      14.35922269       2.83000000      -0.13623859       0.13571721      -0.04815264
Fe      13.37882876       5.32525580       9.08899825       2.78600000       0.11517887      -0.25822164      -0.02475167
Fe      12.61934973       7.41031602       6.62076953       2.97000000       0.17159752      -0.11754458       0.13696499
Fe      10.73657773       5.59419399      12.56879619       2.67400000       0.05470757      -0.16627867      -0.22896105
Fe       9.44969952       8.00980804       8.57697208       2.20700000      -0.00929436       0.39755326       0.06982436
Fe       6.50439897      13.16432327      11.25999486       2.86400000      -0.02362613      -0.22527180      -0.24031894
Fe       6.25532349       8.68147586       6.36129389       2.83300000       0.10196038      -0.07071207      -0.10254383
Fe      12.76843534       6.04983024      13.76899292       2.86700000      -0.18150678       0.06820458       0.27159276
Fe       5.30750165       6.87154103      10.76726665       2.82100000       0.05302893       0.07290067      -0.03203200
Fe      11.07508313       9.11853099       7.15750666       2.05800000       0.16616214       0.06528986       0.07503124
Fe       7.35405857      11.00610072       6.75596059       2.78800000      -0.29062575      -0.27117918       0.07015836
Fe       7.95160188       8.06937149      14.65475592       2.88900000      -0.07017141      -0.34165408      -0.02460686
Fe       8.63883612      12.17966277      11.71845006       2.48000000      -0.01516012      -0.05952525       0.15997420
Fe       9.87616559      11.52975381      13.94139555       2.39400000      -0.01888054       0.14873732      -0.30064045
Fe      10.43198931       9.89971774      11.76704572       1.98900000       0.14138650      -0.03137433      -0.09342767
Fe      10.20281899       6.82957467       6.59739347       2.73700000       0.16236136      -0.28482410      -0.09031210
Fe       5.00000000      11.70724830       9.94929499       2.82000000      -0.01764093       0.02738037      -0.05994212
Fe       9.91691515       8.52651970      16.36627942       2.86700000       0.08552246      -0.10324497      -0.09061939
Fe      12.90190307       8.70327002      10.86269952       2.47200000      -0.48672572       0.09487126      -0.02845969
Fe       9.89843672      10.93847407       5.88562017       2.73200000       0.12419206       0.34623933      -0.12993430
Fe      12.25508497       8.34910400      15.07693207       2.80400000       0.30810895       0.13687876       0.13977188
Fe      12.53879448      13.33589060      10.08904117       2.67300000      -0.13753683       0.03390169      -0.16694400
Fe      10.37516149       7.28194050      10.69003612       2.48200000       0.01304081       0.20451170      -0.27688140
Fe       8.28309444       9.98083738      12.98950046       2.19600000      -0.25878564      -0.20271082      -0.12092008
Fe      12.79804163      13.61293076       7.63399034       2.79400000       0.07318984       0.22718183      -0.12201177
Fe       9.74374465      13.80200976      13.24789461       2.90500000       0.12106830      -0.11583501       0.30352546
Fe      12.37723871      10.73592068       6.03918312       2.97300000       0.14593747       0.17528205       0.04238377
Fe      15.12149027       7.79264872      11.30841790       2.84600000       0.09142044       0.14452758       0.01091476
Fe       9.27335201      10.42307613       8.15281140       2.20000000       0.01862355      -0.26845459       0.19809481
Fe      14.90075521       9.87484669       9.94279067       2.76300000       0.36956253       0.02039871      -0.10669006
Fe      11.96404522      12.60157552      14.31657693       2.85800000       0.25347076       0.06282543       0.17456355
Fe       7.67875306       7.32063675      10.17422856       2.43300000       0.01266230      -0.14695192       0.23957030
Fe      11.54460894       7.84639374      12.69347056       2.26400000       0.04830814       0.03523520       0.35424807
Fe      13.03041084       6.37019869      11.30664592       2.65500000      -0.16447596      -0.01593644      -0.20946969
Fe       6.77682593       5.36840160       9.42573729       2.87200000       0.26045182       0.04642291       0.05002015
Fe      14.24657452       7.51463745       9.09137778       2.73600000       0.25674986      -0.03681648      -0.04629034
Fe       5.36593770      10.28983218       8.00059410       2.76000000      -0.07653369       0.38329607      -0.10634527
Fe      13.85217746       8.13191474      13.28782389       2.64400000       0.08499259       0.16874894      -0.12519994
Fe      13.54789811      12.44813605      12.53389843       2.66100000      -0.00847358      -0.07883623      -0.14263020
Fe      12.15978574      14.40152417      12.30924376       2.87700000      -0.30917706      -0.03191384       0.30665638
Fe       8.95870100      12.69234502       7.51896649       2.63800000       0.03876481       0.08894602       0.29682915
Fe      10.06223303      11.94189061       9.86524530       2.45700000      -0.07254520      -0.21767688       0.06400881
Fe      11.27719555      10.54127572      15.71248845       2.82500000       0.06828331       0.18407325       0.05716953
Fe       7.38259065      11.34986639       9.49500851       2.40000000       0.08235282       0.32833329       0.03511686
Fe      10.16766449       9.14472396      14.09158377       2.23400000      -0.11939483      -0.27482789       0.39029527
Fe      11.50008426      11.60459044       8.03488585       2.44900000       0.12529497      -0.30611205      -0.08927075
Fe       9.47668747       5.64628301       8.69802693       2.62400000       0.08666273      -0.05318060       0.38804325
Fe       7.66858663       6.74376689       7.48567176       2.78300000      -0.41953278       0.14754642      -0.05439137
Fe       6.55407681       8.44951015      12.33152880       2.62000000       0.27252998      -0.43099972      -0.11300994
Fe      13.94928336      11.70341338       8.37362877       2.73400000       0.27505809       0.02489429      -0.07352701
Fe      12.72534479      11.02314464      10.48326618       2.46600000      -0.46195547      -0.23974555      -0.02580395
Fe      10.39507928       6.78201400      14.68836117       2.84300000      -0.38926618       0.01492302      -0.07244628
Fe      11.29525335       5.00000000      10.21485446       2.76200000      -0.14006929      -0.17583351      -0.13457850
Fe       6.27180974      12.81157655       8.13540582       2.84400000       0.25020798       0.03614453       0.08017331
80
Lattice="20.45313178 0.0 0.0 0.0 20.53516749000001 0.0 0.0 0.0 19.74595367" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="3.8790258277269665 -1.8740955349366801 1.155268862522427 -1.8740955349366801 4.740941830645101 -0.2645178821666971 1.155268862522427 -0.2645178821666971 6.75115782032834" energy=-581.46728651 stress="-0.00012404828370342927 5.9932144030446717e-05 -3.6944615987745665e-05 5.9932144030446717e-05 -0.00015161169926366212 8.459079869254824e-06 -3.6944615987745665e-05 8.459079869254824e-06 -0.00021589687148679184" free_energy=-581.66680729 "energy_our GAP"=-583.9021980885901 "binding_energy_our GAP"=-3.8180062379728987 "energy_GAP Dragoni"=-276792.7911685666 "binding_energy_GAP Dragoni"=0.8768561918423075 "energy_EAM Mendelev"=-273.1526167386607 "binding_energy_EAM Mendelev"=-3.4144077092332585 energy_Finnis-Sinclair=-282.1011813385616 binding_energy_Finnis-Sinclair=-3.5262647667320204 pbc="T T T"
Fe      14.69277245      10.65955452       9.95413952       2.61100000      -0.06565281      -0.27113064       0.47980761
Fe      11.00668084       9.34228120       9.56813948       2.02500000      -0.18658374       0.03837885       0.14162704
Fe      10.34264272       7.40224100      13.50255070       2.72700000      -0.14637458       0.16909406       0.25577332
Fe       9.33260663       9.15040379       5.43700116       2.70600000      -0.09049368       0.15162052      -0.37071175
Fe       9.67960652       5.17740269      10.12181880       2.83400000      -0.11839694      -0.18918480      -0.23268838
Fe       8.09460105      11.68101019      11.09555125       2.13100000      -0.02888785       0.00604377       0.08703706
Fe      11.26373670      14.68666052       6.93787651       2.84800000       0.09644712       0.04499298      -0.10216484
Fe       9.82737959       9.89741461      12.22140478       2.61200000       0.11658738       0.02559460       0.00191126
Fe      11.79676095       9.38547288       5.64944319       2.58300000      -0.01676415       0.22307559      -0.09855249
Fe      13.50409364      10.81439045      14.04477974       2.85400000       0.02599518       0.48311319      -0.06613645
Fe      10.21677623      10.72649565       7.46013163       2.62900000       0.16582485       0.30643543       0.04282655
Fe       8.79268884       6.93383133       6.29981262       2.71300000      -0.39001363      -0.20415348      -0.11493844
Fe      11.21934721       7.02037532       5.60710768       2.80600000       0.20864888      -0.00178516      -0.07124253
Fe       8.90092560       7.15274958       8.75397978       2.32900000       0.20706856       0.13346484       0.25287811
Fe       7.92926775       9.22625134       7.55698287       2.46500000       0.15158289       0.46307113       0.68714091
Fe       7.08814899       9.65786265      11.79872150       2.65500000       0.17700027      -0.22156346      -0.09910590
Fe       8.36716886      15.53516749      10.69253000       2.83000000      -0.07414851       0.33438720      -0.10804880
Fe       8.67239532       5.78891725      12.40149355       2.85000000      -0.03660961      -0.14004557      -0.14645864
Fe      15.45313178       8.26256277      10.43131183       2.84400000       0.16079326      -0.13849851      -0.17570122
Fe       7.91673112      13.73062136      12.33981763       2.84400000      -0.24698248      -0.06330710       0.02423325
Fe      11.79898950      13.52963361      10.71436927       2.49600000      -0.33929450      -0.16590881      -0.12874940
Fe      10.17123311      14.88960799      12.15948921       2.91000000       0.34882991       0.02763397       0.00332901
Fe       5.32049657      12.49341587       8.55683965       2.83900000       0.04912226      -0.24482822      -0.09110086
Fe       6.42757017      10.59127701       9.45409430       2.44700000      -0.42201093       0.04839505       0.18742169
Fe      13.89751830       8.06540256       6.04008101       2.87500000      -0.21709399      -0.06180134       0.01738184
Fe      13.98109468      10.55936934       5.84617124       2.85700000       0.07780463      -0.12076234       0.06850098
Fe       5.16322344       6.76758717       9.58560104       2.84300000      -0.04904142      -0.01157568       0.16497749
Fe       6.60175832       7.13750472      11.84460586       2.82800000       0.03069471       0.02858773       0.17004604
Fe      12.62395968       9.95285212       7.70493353       2.25500000       0.18849205       0.01514377      -0.30392146
Fe      11.09044415      11.43037595      14.08751320       2.63800000       0.02920908      -0.24619961       0.18086093
Fe       8.15350723      11.21065963       5.92642183       2.73100000       0.04145418      -0.09320025      -0.16165356
Fe      12.71463778       5.27187498       9.01573378       2.89400000      -0.21284592       0.16665120       0.23976207
Fe      11.17661818       6.99752340       9.75638222       2.40300000       0.34753603      -0.51550215      -0.50680913
Fe      11.66185426       8.37061038      11.66872488       2.35300000       0.18576592      -0.22438424       0.04096007
Fe       8.30451426       5.00000000       7.84498369       2.85000000       0.26629500      -0.32283309      -0.02674980
Fe      14.02757181      12.93053335      10.49172105       2.79300000       0.48764001       0.05544472       0.34432793
Fe      10.53529307      11.31602065       5.00000000       2.85400000      -0.20445084      -0.02279475      -0.05785849
Fe       7.05106497       8.19123824       9.73578578       2.13400000      -0.15399886      -0.09598929       0.07101539
Fe       6.71559153       6.81329007       7.61607104       2.71400000      -0.03381311       0.08419174       0.13675114
Fe       5.35235070       8.75567083       8.10915898       2.84600000      -0.15526228       0.18624252      -0.31803755
Fe      10.21859252      12.40582630      12.21512779       2.04800000       0.26345280       0.56369986       0.45142094
Fe      14.82925423      11.41114670      12.21156167       2.85500000      -0.02527242       0.20667404       0.09405527
Fe       7.35539074       5.73604490       9.99769997       2.71700000      -0.01454700       0.16275784       0.15337425
Fe      10.36567912       8.36240163       7.44895021       2.32700000       0.41998215      -0.18198134       0.13126877
Fe       5.00000000       8.94642235      10.70735042       2.90800000       0.24991982       0.11970247      -0.04007127
Fe       9.16374103       7.67731076      11.14404314       2.58400000      -0.09796727       0.14793999       0.22290508
Fe       9.63835992       9.63735913      14.74595367       2.81800000      -0.05559538      -0.20586243      -0.09887115
Fe       8.20821210      11.92107600       8.38010059       2.59100000       0.28432655      -0.24549710       0.39284679
Fe       6.82447507       8.53193218       5.77118126       2.86600000      -0.31739069       0.10219727      -0.28709621
Fe       9.32804353      13.56784427      10.26272642       2.13100000      -0.01926843      -0.10924679      -0.10303808
Fe       5.81477032      12.00582904      11.28587574       2.91700000       0.04047115      -0.17271956       0.01462654
Fe      12.19379439      12.18680735       6.61458008       2.70200000      -0.37350929      -0.08432766       0.03004613
Fe      12.34603091      10.87270528      11.66055993       2.70600000      -0.09559500      -0.04676721       0.30873643
Fe      12.98149679      13.83603069       8.41929337       2.75400000      -0.10294327       0.43297217       0.19690310
Fe      13.24403041       8.86033700       9.88163270       2.32500000       0.13092444      -0.24082072       0.03406947
Fe       8.77101236      14.54891216       8.12362290       2.77300000      -0.29357459       0.10753471      -0.06371055
Fe      10.80928490      15.26526542       9.28177096       2.88400000       0.05108082       0.11397645       0.30571530
Fe      12.99397376       7.08450062      13.24124678       2.84300000      -0.11859434      -0.27418535       0.13930769
Fe      12.57394549       7.57752241       7.89026501       2.27900000       0.15927967      -0.19122010      -0.22831317
Fe      14.70261241       6.82063738       8.59544791       2.85200000      -0.27963672       0.01199599      -0.11157611
Fe       6.98225250      13.31047444       6.98142659       2.82400000       0.07284911      -0.09881033      -0.17899051
Fe       8.74624313       9.77537728       9.79908741       2.09100000       0.07549698      -0.41177457      -0.49108596
Fe      11.24114905       5.92836150      11.88757896       2.74300000       0.08027283      -0.27781774      -0.01240429
Fe      14.86513289       9.14043515       7.94650883       2.75100000       0.14951798       0.20217392      -0.08578995
Fe      10.65564816      12.94092110       8.41750214       2.19600000       0.28575391       0.11122954       0.01378438
Fe      14.01211604       9.09081030      12.23679714       2.66100000      -0.00227625       0.15885131       0.14541132
Fe       8.36710888      11.35594415      13.50488655       2.80600000      -0.17018991      -0.21184593       0.05205132
Fe      12.93347377       5.66708477       6.63612631       2.82900000       0.35282326      -0.05723113       0.04169943
Fe      10.32779248      11.41034205      10.22542318       1.69800000      -0.34776130       0.20194420      -1.25039618
Fe       6.99754261      13.52053174       9.77108171       2.62300000      -0.23642815       0.31831586      -0.08041004
Fe      11.89212815       9.15658568      13.88588668       2.54500000       0.14033599       0.29145287      -0.25573445
Fe       9.59865730      13.08434660       6.34338280       2.58500000      -0.40125675      -0.07072156      -0.12946642
Fe      14.40576508      11.88858138       7.85377085       2.83000000       0.06206625      -0.09090067      -0.12603462
Fe      13.52129112       6.71688096      10.90869081       2.74500000       0.01061778       0.13624053       0.06154620
Fe       6.07979463      10.79050895       7.00287105       2.73000000       0.02973033       0.16524343      -0.18456981
Fe      12.43247407      11.58656740       9.26071941       2.28700000       0.21352659      -0.39455117      -0.13540200
Fe      10.64732489       5.72550720       7.64422028       2.67800000      -0.00810755       0.15127782      -0.00511203
Fe       8.19867934       8.30778414      13.33890773       2.66300000      -0.41564813       0.03875759       0.56465240
Fe      12.67702027      12.96041511      12.92629276       2.91800000       0.15095242      -0.39116228      -0.25776948
Fe       9.52352796      13.39923131      14.11762138       2.78800000      -0.02189077       0.37639143       0.35348144
81
Lattice="19.539530579999997 0.0 0.0 0.0 20.113871690000003 0.0 0.0 0.0 20.12792384" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="7.113618679786015 0.6699579090643721 0.5604715882382032 0.6699579090643721 6.679934777403423 3.7286196302511314 0.5604715882382032 3.7286196302511314 4.074083551603559" energy=-589.6135512 stress="-0.00023532559089006026 -2.216287489095285e-05 -1.8540958352748422e-05 -2.216287489095285e-05 -0.00022097889546235976 -0.0001233464509682602 -1.8540958352748422e-05 -0.0001233464509682602 -0.00013477474155888021" free_energy=-589.80585341 "energy_our GAP"=-591.9014277610149 "binding_energy_our GAP"=-3.826653795952126 "energy_GAP Dragoni"=-280252.00793402694 "binding_energy_GAP Dragoni"=0.8854132800738626 "energy_EAM Mendelev"=-277.2515963564869 "binding_energy_EAM Mendelev"=-3.4228592142776164 energy_Finnis-Sinclair=-287.1178167616984 binding_energy_Finnis-Sinclair=-3.5446644044654123 pbc="T T T"
Fe      10.02006306       7.19919146       5.69083229       2.95600000       0.09364851       0.18134316       0.17892469
Fe      12.12288658      14.60899344      11.62752923       2.85100000      -0.17590252       0.13114792      -0.13409560
Fe      10.86564648       8.87434515       9.19079572       1.83100000      -0.02196198       0.63082584      -0.93076958
Fe      12.12632567      11.00658406       9.60417986       2.45100000       0.17003088       0.06639481       0.17720403
Fe       9.66078750       6.70710616      13.56319289       2.73000000      -0.12505590       0.28419177       0.12206301
Fe      12.68482251       7.33739503       5.20607049       2.86300000      -0.08293454       0.13553461      -0.33240938
Fe       9.68065356      14.56661346      11.72146810       2.79600000       0.00405666       0.26763042      -0.23976688
Fe       5.17637454      10.73301166       8.07038529       2.85600000      -0.16378611       0.03733386       0.02014791
Fe      10.94516140      12.91539440      13.09072581       2.68800000      -0.15875166      -0.16076735      -0.23571196
Fe      10.43525269       5.00000000      11.98146769       2.87500000       0.06102249      -0.03048209      -0.22736150
Fe      10.97253144      12.79053389      10.46399606       2.35200000      -0.06235417      -0.03591269       0.30061162
Fe       5.00000000      12.83422147       9.81989972       2.91400000       0.18858397      -0.01596818      -0.00062225
Fe      14.09074888      10.17289767      11.42503899       2.77600000       0.37454884       0.19435410      -0.08554532
Fe      13.11832121      11.80595528      13.69515072       2.87000000       0.20159793      -0.01810640       0.28130090
Fe      14.52216898      11.52659873       9.45731872       2.84300000       0.23395790       0.27062433      -0.08400539
Fe      11.72471998       8.24244466       7.03910268       2.11300000      -0.05658156       0.18261252       0.22539579
Fe       5.33216492      10.44844823      10.64091761       2.80400000      -0.09607143      -0.02480281      -0.34372790
Fe      10.21232199       6.75465766       8.15683893       2.38600000      -0.15257112      -0.38099805       0.28719685
Fe       7.57594732      12.38390413       5.16793020       2.78100000       0.07365886      -0.18698820      -0.26903205
Fe       6.48173937       8.76053789       6.51462257       2.79100000      -0.07869467      -0.05898300      -0.09888857
Fe      14.28845354       7.62199262      12.36371333       2.83600000       0.05681317      -0.00472457      -0.02514133
Fe       8.00886684       6.27524120      11.74912805       2.72500000       0.12661682      -0.31898869      -0.47145579
Fe       7.92086450       7.00329034       7.56592781       2.75300000      -0.12611054      -0.25942515      -0.11567245
Fe      13.25421423       9.84403281       6.10836789       2.88400000       0.18179933      -0.14144257      -0.19993464
Fe      12.07570242       6.92323929      13.23350583       2.73100000       0.23539629      -0.14456520      -0.43594751
Fe      12.43147850       7.21314807       9.06789260       2.12800000      -0.00901535      -0.36590802       0.32351680
Fe       9.55762294      12.27894203      14.97582299       2.83200000      -0.18679376       0.08729445       0.20489686
Fe      14.53953058       7.79069135       9.95948694       2.87400000       0.09991862      -0.20869311       0.20015668
Fe       9.00360182      13.88706236       9.49881053       2.28000000      -0.10404410      -0.06930240      -0.15859266
Fe       8.97474113       5.49123451       9.71571430       2.80900000      -0.34372943      -0.24026152      -0.07858674
Fe      13.25324205      11.93980915       7.46333024       2.64200000       0.23728070      -0.20126724      -0.02127606
Fe      12.81065015       6.03195690      11.11297125       2.76800000       0.44476059       0.02623153       0.12362461
Fe      12.07479564      14.41970713       6.85861101       2.90100000      -0.00480435      -0.00009178      -0.05451854
Fe      12.95051201      13.56273748       9.22807810       2.69700000       0.21296417      -0.05941728      -0.01987537
Fe      14.08287943       7.42300030       7.17694238       2.88500000       0.33664882       0.25112065       0.06977393
Fe       9.16303718       8.98330718       7.14928783       2.58100000       0.24894732      -0.06942772       0.06222994
Fe       9.55448767      11.32344791       6.03636264       2.33200000       0.13552803      -0.11020785       0.04666174
Fe      13.30536065      12.55307399      11.39530712       2.61100000       0.18459383       0.10729813       0.03776463
Fe      10.08252928       9.97980812      10.89141388       1.56300000      -0.52434128      -0.16342966      -0.01610391
Fe       5.95233946      12.79925097       7.09240861       2.76300000      -0.18263072      -0.00015717       0.07596616
Fe      13.83380276       5.48221675       8.63696581       2.84300000       0.15817317      -0.19769763       0.08723233
Fe       8.64081646       8.50157742      12.15740903       2.13000000      -0.32453371      -0.30965665       0.30030199
Fe       8.26203844      13.31169026      13.24275792       2.71800000       0.17315490       0.18093571       0.31458647
Fe       6.57436795      11.91367832      12.11230908       2.66800000      -0.11051159       0.11310810       0.13095771
Fe      11.25875191      10.51696971       7.42015744       2.30600000       0.33375601      -0.30207099       0.21883255
Fe       6.89469396      14.48695487       8.49782846       2.81100000      -0.20854580       0.11076512       0.25909852
Fe       8.62195576       8.05070753       9.70541231       2.52000000       0.35620395      -0.22926428       0.18752706
Fe       7.08552012      13.97905007      10.97628917       2.80200000      -0.19856515       0.24969780       0.02711886
Fe       8.44526644      12.89090508       7.46547757       2.33700000      -0.20448012       0.22489172      -0.14204866
Fe       8.12498236       9.69545205       5.00000000       2.93100000      -0.04829638       0.03290087       0.06318925
Fe       7.46177679      10.79443408       7.16165129       2.36100000      -0.36181809      -0.11809830       0.07803076
Fe       6.80144959       9.15147713       8.86438731       2.47000000      -0.47481682       0.12670693      -0.15715279
Fe       7.00262994      11.99611616       9.37623721       2.41700000       0.41941528      -0.18801870      -0.08557225
Fe       9.45827795      15.11387169       7.45959411       2.83800000       0.18029359      -0.05124996       0.06569281
Fe      13.04696580       9.31803578      13.55241696       2.74100000      -0.02946192      -0.07295776       0.09374926
Fe      11.72289358      10.89422528      12.05723695       2.22200000       0.10467891       0.27968505       0.78730206
Fe      10.87374779      12.89333974       7.91348321       2.44100000      -0.46983280      -0.71535815       0.43461882
Fe       6.68601994       6.51432552       9.53789491       2.86200000       0.10339800       0.07139555       0.05548741
Fe       9.87126445      13.70525080       5.59407350       2.84800000      -0.02654530       0.05885151      -0.08031406
Fe      10.51154599       7.04560263      10.98900081       2.57500000       0.03424941       0.47936444      -0.47920956
Fe      12.11135025       5.78702897       6.95580320       2.84100000      -0.13254801      -0.37109084      -0.04953917
Fe       6.63741397       9.68091514      13.04502425       2.68300000       0.05364994       0.09250228       0.46508927
Fe      11.12484955       8.17483587      15.12792384       2.87500000       0.06628868      -0.10867650       0.20974263
Fe       7.23351583       7.43741645      13.77349564       2.85000000      -0.17840717      -0.14987970      -0.00833525
Fe      11.15461422      10.56641917      14.57366085       2.69900000      -0.07784561       0.12543018      -0.10395970
Fe       7.33690287      11.38355054      14.58090374       2.86300000      -0.08502967      -0.05942448      -0.01065286
Fe      11.10476697      15.04464762       9.38120984       2.76200000      -0.02357773       0.18482998       0.03571008
Fe       9.07099529      10.82980405      13.07021435       2.49000000       0.10355389      -0.01545517      -0.30165617
Fe      12.44247101       8.64699166      11.10512992       2.43800000      -0.19912254      -0.33483126      -0.27037399
Fe      10.95075418       9.48973605       5.14832322       2.86900000      -0.32413365       0.03840387      -0.31008183
Fe       7.69800326      10.16065576      10.83078967       2.19600000       0.05872758       0.14161206      -0.02653176
Fe      11.79134152      12.06035259       5.59802347       2.82600000       0.24284117       0.34152406      -0.25782449
Fe      10.75574485       8.84045232      12.87916376       2.20600000       0.10829498       0.14396335       0.45955192
Fe       8.86158846       9.07759202      14.61826785       2.79900000       0.07872608       0.13783976       0.04210590
Fe      11.44348652       5.01434235       9.41886953       2.85400000      -0.23588539      -0.03635690       0.09431324
Fe      13.53740802       9.45188538       8.57146496       2.58200000      -0.57434403       0.09832327      -0.19273546
Fe       9.27651933      10.97506612       8.89318745       2.51200000       0.21613690       0.47016140      -0.12266619
Fe       8.84013694      12.23407006      11.19172611       2.34700000       0.18337778       0.12247521       0.07948548
Fe       5.73326401      10.87817677       5.50082748       2.87500000       0.05939747      -0.10382605       0.11119944
Fe       7.42308038      14.59169772       6.08606012       2.86500000       0.13096420       0.14093970      -0.06188298
Fe       6.38243161       8.13363601      11.23495182       2.70400000      -0.12321897      -0.18601396      -0.09878146
82
Lattice="19.75170105 0.0 0.0 0.0 21.041844579999996 0.0 0.0 0.0 20.156465180000005" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="1.570991251785674 -0.7956767776816595 -1.4821197490776898 -0.7956767776816595 4.034505146510618 0.7126681894175628 -1.4821197490776898 0.7126681894175628 4.797078012971009" energy=-596.8142622 stress="-5.2039556012475306e-05 2.6357031710345628e-05 4.90956608521247e-05 2.6357031710345628e-05 -0.00013364419204487247 -2.360734734795601e-05 4.90956608521247e-05 -2.360734734795601e-05 -0.00015890464677538254" free_energy=-597.0225056 "energy_our GAP"=-599.198799440627 "binding_energy_our GAP"=-3.8265311940682905 "energy_GAP Dragoni"=-283712.83334264066 "binding_energy_GAP Dragoni"=0.8741440594048981 "energy_EAM Mendelev"=-280.1289795857013 "binding_energy_EAM Mendelev"=-3.4162070681183088 energy_Finnis-Sinclair=-289.3634150860635 binding_energy_Finnis-Sinclair=-3.5288221351958966 pbc="T T T"
Fe       8.40082347      12.31948537       7.21275180       2.27500000      -0.11767726       0.03696985      -0.43072517
Fe      13.83090862      11.63408731      12.97476226       2.83400000       0.25434184       0.01548243       0.00167626
Fe      10.76038755      12.48796333       7.16982203       2.32900000      -0.25104217       0.11830650      -0.41050254
Fe       9.68374953      15.00306240      13.30985008       2.78100000      -0.10410750      -0.10503608      -0.06255889
Fe      12.41376302       7.29518375      12.04968231       2.89400000      -0.01588434      -0.27591135       0.06068204
Fe      11.32574256      15.51130607       9.67281307       2.68200000       0.59714920      -0.11202666      -0.07198239
Fe       8.37018541       5.00000000       9.97000868       2.86600000       0.05335068       0.09968884      -0.02506540
Fe       5.00000000      10.71140396       8.64004954       2.75900000      -0.15156186       0.05778118       0.16366394
Fe      13.47420398       9.62003723      14.23423225       2.82100000       0.30167397      -0.08201179       0.37577168
Fe       8.73679944       9.95588207      10.49922127       2.03100000      -0.47860027      -0.81047628      -0.05777847
Fe       9.52985803      12.00509787      10.69098657       1.65200000       1.09110149      -0.11864411       0.23190865
Fe       9.79458884      10.12534320       6.37767430       2.67600000       0.01752367      -0.06201177       0.48368322
Fe      12.00740554       9.06527362       6.01399954       2.81500000       0.21676804       0.25570751      -0.05852428
Fe      13.06240751      13.06371277       6.84433419       2.69300000       0.42059149      -0.04684117       0.27449840
Fe      10.40737555      13.44358369      15.11807393       2.86400000       0.01340498       0.12647430       0.22722810
Fe       9.64099188      11.04823259      15.15646518       2.78100000      -0.22460569      -0.16139717       0.22730761
Fe       9.97188431       6.43760754       8.81598297       2.66400000       0.18866488       0.02023527       0.36073371
Fe      12.36629602      10.69141188       8.01298192       2.54200000       0.11402450       0.02391943       0.18068134
Fe      11.95934071      11.39772636       5.39725391       2.76300000      -0.09550636      -0.26470789      -0.00674469
Fe       9.41207325      13.86119636       8.99525871       2.61500000       0.12190310      -0.41607057       0.17603839
Fe       8.81632194       8.64715551       8.47408099       2.30400000       0.29803745      -0.01124229       0.02227486
Fe       5.02093888      11.73700001      10.84108536       2.74500000       0.05255920       0.00409533       0.00543301
Fe       7.46007576      10.96340352      14.11405478       2.78000000       0.15035926      -0.32050143       0.10096982
Fe      13.05811672       8.80202750      10.06973719       2.36600000      -0.02417555      -0.10924487       0.05812582
Fe       7.48816158      13.50012520      13.64999255       2.78000000      -0.00864897      -0.19026270       0.18392600
Fe      11.20016145       8.57656733       8.38298887       2.39400000       0.03921090      -0.25517389      -0.33082546
Fe       9.27037974      14.46578766       6.42520998       2.67500000       0.04626122      -0.25667360      -0.30671686
Fe       7.69382961       8.83539960      12.49077805       2.50600000       0.11591005       0.14094102      -0.03927890
Fe       6.44388268       9.74955965      10.33492093       2.28800000      -0.15918896       0.00876266      -0.00189631
Fe      13.45037272       8.21600254       7.72811655       2.85700000       0.03538263       0.39305752      -0.06322787
Fe      10.71875624      13.94298659      11.30655247       2.21100000      -0.18786339       0.24556619      -0.03761178
Fe       9.31712395      15.90840722      10.97003213       2.74500000       0.06585237       0.39528590      -0.21070276
Fe       8.34658185      13.72183102      11.38445851       2.04800000      -0.28449564       0.77770997       0.28450583
Fe      11.09223140       9.15008121      14.58699034       2.76600000       0.01053959      -0.34556514       0.26056495
Fe       5.53395669       9.57888068       6.59210487       2.82000000      -0.10622345       0.19719380      -0.22673936
Fe       9.17447059      16.04184458       8.32013805       2.81900000      -0.02993532       0.21518228       0.12262328
Fe      12.10649414       9.58113926      12.37609680       2.27100000      -0.20009829      -0.20127416      -0.21544064
Fe      11.81529456      11.47575633      14.28333367       2.59700000      -0.32363549      -0.17400486       0.15627404
Fe      14.10887288      10.79824201       6.51409077       2.83000000      -0.19108484      -0.50879527      -0.03822374
Fe       5.23396376      13.45531856       9.03878162       2.78900000      -0.12813641       0.02136109      -0.09431504
Fe       7.23768436      12.32178690       9.49513815       2.65200000       0.17545755      -0.10911318       0.11585435
Fe       9.98981554       7.62414577      13.01129836       2.71000000      -0.10864127       0.21118408      -0.26109101
Fe       7.76426890       6.53122197       7.82909964       2.81900000       0.24568794      -0.26215628       0.22533410
Fe      14.75170105       9.94762424       8.74835234       2.82600000      -0.09226336       0.17265018      -0.12084971
Fe      11.70478073      15.86093335      12.15990516       2.90900000       0.09663561       0.03522641      -0.03404747
Fe      13.59894454      11.07975506      10.65499639       2.48300000      -0.27571778      -0.01318329      -0.10977114
Fe      11.23673890      10.38750033      10.20493820       2.16200000      -0.25240807      -0.11369212       0.29105592
Fe       7.89633570       6.30601296      12.38851865       2.96900000      -0.02039152       0.09508570      -0.40203166
Fe      12.06456516      13.77253917      13.42354445       2.72400000      -0.29062574       0.25911608       0.41805393
Fe       5.40247337      12.35104207      13.21591374       2.85300000       0.09152282      -0.02837764       0.11942749
Fe      11.81822693      12.81200887       9.36569824       2.61000000      -0.19396213      -0.21225503       0.02809380
Fe       7.33133771      10.35407159       8.00746768       2.32400000       0.17512592      -0.13091057      -0.18738881
Fe       9.64071014      12.50435169      13.15047240       2.37100000      -0.40353327       0.25611522       0.03650330
Fe      10.48541532       8.18392172      10.74552800       2.41000000       0.07867611       0.04124061      -0.05566142
Fe       5.55007003      10.00099153      12.60630986       2.86800000       0.04659095      -0.06163135       0.14454269
Fe      14.18330247      12.33475517       8.77139491       2.69200000       0.50035033       0.26213709      -0.10154599
Fe      10.15569390       5.84816155      11.29232856       2.81900000       0.22042378       0.29259880      -0.23547497
Fe       6.25898673       6.00965150       9.63918082       2.78200000      -0.21083228      -0.11607378       0.19414068
Fe       6.09857955       8.18864306       8.55670722       2.72700000       0.32377076      -0.01949385       0.01754386
Fe       7.30459563      15.17197671       9.78223970       2.74600000      -0.31519901       0.03088655      -0.08634340
Fe      13.46533473      14.64731730       8.88645068       2.83400000      -0.09562899      -0.01709703      -0.15500083
Fe       9.58136406      12.18206645       5.00000000       2.76600000      -0.18574806       0.18804727      -0.09592813
Fe       8.10046102       7.40617438      10.35572142       2.44700000      -0.20098755       0.03183751       0.25274688
Fe      12.23899854       6.61637627       9.71402619       2.81200000      -0.34968338      -0.16586538       0.16315273
Fe       9.94949893       7.64468437       6.56402971       2.82000000      -0.17158213      -0.24754818      -0.12554144
Fe       7.41686769      13.30069338       5.26035673       2.87400000      -0.24065244       0.07211514      -0.04388354
Fe       8.63060888       8.79708892      14.65989485       2.88100000       0.11944609       0.33457380       0.04214957
Fe       9.78167524      10.16395608      12.70434998       2.51400000      -0.07649877       0.14470761      -0.23500908
Fe       5.95752012      12.17676997       7.03376703       2.71600000      -0.11155161      -0.04877719      -0.14769833
Fe      13.16748703      13.75560523      11.16704677       2.83300000       0.21251715       0.03109455      -0.28549521
Fe       7.35908743      11.52189285      11.89744670       2.46500000       0.11419454       0.07364116      -0.15154611
Fe       7.39370205      15.62064967      12.46725289       2.83100000      -0.05358167       0.28404066      -0.14047356
Fe      11.33494166      13.82383555       5.17219081       2.84400000       0.14388018       0.02957608      -0.21869311
Fe      11.68050030      11.90729866      11.94391103       2.18300000       0.06275252      -0.06960360      -0.45812730
Fe      14.41008836       9.18453701      12.04489350       2.88400000       0.03504694       0.03147465      -0.28274322
Fe       7.45325023      10.82483400       5.50495425       2.80500000      -0.02301490      -0.07061863      -0.13217616
Fe       7.10253121      14.30304283       7.59810557       2.73800000       0.06337948       0.19298840       0.14181934
Fe      11.46724897      14.78476049       7.40338022       2.70800000      -0.13755992       0.31037584       0.53257590
Fe       6.01664693      13.86067661      11.41367738       2.66900000      -0.27259500      -0.26157043       0.21338099
Fe       5.83407051       7.68109032      11.28181901       2.85800000       0.00105628      -0.07923402       0.02765222
Fe       7.66816140       8.49881902       6.36003540       2.69100000      -0.25195623       0.05782905      -0.30504574
Fe       9.69305765      11.00453268       8.60192690       2.00900000       0.50596140       0.26281107       0.13782916
83
Lattice="21.37594285 0.0 0.0 0.0 20.621587820000002 0.0 0.0 0.0 20.358344639999995" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="2.67803955028528 -0.6728441027839206 -0.018533688299097698 -0.6728441027839206 3.698922369303143 -0.5802816498359277 -0.018533688299097698 -0.5802816498359277 3.2057473036852455" energy=-604.81464081 stress="-8.878836337592376e-05 2.2307634212109457e-05 6.144703319340809e-07 2.2307634212109457e-05 -0.00012263495637696427 1.9238796522076924e-05 6.144703319340809e-07 1.9238796522076924e-05 -0.00010628411236894266" free_energy=-605.02679854 "energy_our GAP"=-607.411515159082 "binding_energy_our GAP"=-3.8374397878785578 "energy_GAP Dragoni"=-287172.92913953075 "binding_energy_GAP Dragoni"=0.871936888916025 "energy_EAM Mendelev"=-283.9153399674855 "binding_energy_EAM Mendelev"=-3.4206667465962113 energy_Finnis-Sinclair=-293.3679856668653 binding_energy_Finnis-Sinclair=-3.5345540441791 pbc="T T T"
Fe       7.17348199      11.68141621      14.81158695       2.86500000       0.04740357      -0.26777205      -0.09139802
Fe       5.87440173       7.55452970      10.45119981       2.56400000       0.21193327       0.02072322       0.40931014
Fe       9.48551798      10.33077251       6.28336515       2.61600000       0.37358837      -0.36144522       0.47118781
Fe      10.78768170      12.26970079       7.61979889       2.08900000       0.28458165       0.32817667      -0.51227132
Fe      13.33214105      13.24643116      13.13505380       2.76700000       0.14667820      -0.03400552       0.42433606
Fe       6.63025171       7.91579413       8.13740801       2.73000000      -0.51460941      -0.06824871       0.01069698
Fe      11.96528119       5.92808305      12.70990959       2.61300000       0.07113050      -0.16361195       0.01340070
Fe      14.08786100      11.49947871      11.64806799       2.36400000       0.07025233       0.32164825      -0.25148689
Fe      10.18024415       7.33179175      11.60009469       2.47700000      -0.22818211      -0.06307714      -0.14721969
Fe      10.63454989       7.57812397       9.36241665       2.49900000      -0.14363316       0.08076111      -0.44813519
Fe       7.73549091      14.54013728      10.96344245       2.90900000      -0.08122651       0.22787619      -0.04446596
Fe      14.30587271      11.20845893      14.09760101       2.77400000      -0.12406947       0.07264208       0.20115358
Fe       7.65082587       8.40597780      12.35646356       2.47500000       0.16085521      -0.10514816      -0.31544209
Fe      11.92600524       8.33774556      12.98216328       2.28700000      -0.18843895      -0.17063564       0.23474550
Fe      14.11914081       9.63934306      10.15565571       2.32100000       0.31120152       0.00956150      -0.04371580
Fe       8.70804219      12.71600319       6.52346265       2.96300000      -0.28846745      -0.16841034       0.10291528
Fe      12.77517917      11.48994506       9.15803249       2.45200000      -0.32476917      -0.28072837       0.34892277
Fe      14.08370002       9.32368144      12.55798574       2.37600000      -0.09135934      -0.26555865      -0.17040773
Fe      11.63144446       5.49438818      10.36204774       2.65100000      -0.20195517      -0.27170791      -0.04645287
Fe      12.09109929      14.82797991      11.66964183       2.89800000      -0.02361359       0.02205383      -0.00600306
Fe      14.13487089       5.72956122      10.75794319       2.85000000      -0.07051521       0.16888795       0.04873494
Fe       9.78335245       9.38334107      12.92303028       2.17600000       0.51832382       0.22085324       0.34114915
Fe      12.81358450       6.41330014       8.41635202       2.68700000      -0.12554757      -0.26212274       0.03171789
Fe       7.42113728       6.92641707      14.38191119       2.88300000      -0.23727861      -0.01339785       0.03734777
Fe      15.47054823       7.81517424      11.13145893       2.75600000       0.00494081      -0.23015278      -0.00612588
Fe      16.37594285       9.46514978       9.19973356       2.86700000       0.00074573       0.16913462       0.04752712
Fe       7.69333134       6.09634650      11.98090500       2.67100000       0.06782690      -0.19506242      -0.06636037
Fe       7.53113018      10.75982452      12.68910142       2.55400000       0.08129296      -0.21160870      -0.22719184
Fe      12.87398316       7.60177287      10.80654053       2.42200000      -0.21220299       0.01609047       0.17880571
Fe      12.60248121       8.75247260       8.61206830       2.14300000       0.33387706       0.51489176       0.01785884
Fe       8.53890977      13.19546826      13.28094755       2.72800000      -0.53100553       0.22971951      -0.06808424
Fe      10.97464060      11.92258983       5.33834419       2.95500000       0.15355841       0.17506293       0.12855195
Fe       5.31378907       9.34303677      11.91361559       2.66800000       0.30733250       0.25601388      -0.25691132
Fe       8.24263432       7.61000377      10.11499274       2.26300000      -0.37273747      -0.31965930      -0.08008195
Fe       8.82242400       8.90278643       8.24399974       2.20500000      -0.28745692      -0.02302234      -0.38915354
Fe      10.44123787      14.52823718       7.23011413       2.95000000       0.10970811      -0.03053009       0.00992465
Fe       5.54872823      11.46745300      10.86536615       2.69200000      -0.33022108      -0.07140620       0.31694812
Fe      10.92518070       9.24846641      15.09383297       2.74800000       0.06297718      -0.16714075       0.23671680
Fe      12.18324194      10.37851089       6.78679551       2.47300000       0.04356949       0.06576870      -0.46490520
Fe       6.36291753      13.02958199      12.49428378       2.77100000      -0.25490718       0.05136485       0.31830615
Fe      10.68571613       5.53921281       7.85663858       2.86000000       0.23277565      -0.18275179       0.15418820
Fe       7.12009892       9.87032896       9.95296245       2.44700000      -0.81344221      -0.19810889       0.39397554
Fe       5.00000000       9.52222853       9.16596532       2.88600000       0.05594511       0.25636764      -0.04217510
Fe      16.11946126      10.18447181      11.44814610       2.88000000       0.00629961       0.13592272       0.04515457
Fe      13.22166265       8.12403311       6.47299784       2.91900000       0.19827412       0.13322492      -0.10737250
Fe       9.75693161       7.07184422      13.90302581       2.63300000      -0.06294051       0.20088934      -0.14345353
Fe       6.48071880      12.32600610       8.80614903       2.93800000       0.33976966      -0.31198849      -0.01898405
Fe      10.27861237      11.97100027       9.91020256       2.02600000       0.05955740      -0.12695681       0.07253040
Fe       8.87061210      13.77426245       8.84751984       2.62900000       0.30906922      -0.05460791       0.35259394
Fe       9.28984118       5.41731740       9.96213902       2.56700000       0.07217575      -0.10671049       0.29453627
Fe       6.90975258      10.11672972       7.24434145       2.90800000      -0.08151272       0.09313283       0.02111927
Fe       8.51610110       8.09603947       6.02275234       2.94100000      -0.20100646       0.34995677      -0.14330530
Fe      15.19812995      11.73306476       9.41711367       2.84300000       0.17149929      -0.00463351      -0.02866370
Fe       9.88534087      11.53824591      12.16901099       2.06000000       0.05796711       0.34937479       0.02708261
Fe      12.16885314      11.68701033      15.35834464       2.85300000      -0.07309400      -0.00798161       0.04861048
Fe       8.56988722      11.28288788       8.46444283       2.22100000      -0.05981291       0.38969742      -0.28588721
Fe       6.14411705       9.08968104      14.21776232       2.76600000      -0.02045397       0.23213374       0.18929177
Fe       5.55810272       7.08252556      12.81251651       2.84700000      -0.05362083      -0.01800442       0.07724162
Fe      14.47680011      10.12032785       7.72629816       2.83200000       0.09883955      -0.10174560      -0.07901760
Fe       6.91773359       5.61337268       9.51638208       2.87100000       0.16204201       0.09694480      -0.00262783
Fe       9.64911633      11.31047727      14.53686710       2.60500000       0.00069790       0.03004872       0.05490466
Fe      11.73732703       9.81813436      10.99179196       2.55400000       0.13473560       0.24354555      -0.02047760
Fe      11.95949108      12.40001596      11.36098768       2.19000000       0.04672160       0.49033158       0.19709789
Fe      13.28560492       9.08890917      14.83019088       2.78300000       0.18858151       0.15560102       0.36055331
Fe       9.93107989      13.88983989      11.35508684       2.24500000       0.06248772      -0.10171407      -0.15394112
Fe       8.57896244       6.53054384       7.88412532       2.56700000       0.40143995      -0.14140909      -0.19654262
Fe      12.01622691      10.83459518      13.32741611       2.43100000      -0.06456689      -0.22323702      -0.46144670
Fe      10.81317880       7.90686116       6.92013428       2.57000000      -0.04100271       0.24299276       0.40070059
Fe       9.29529157       9.74450412      10.61808912       2.21100000       0.03280981      -0.15358321      -0.12660861
Fe       5.18355303      11.19994064      13.50497499       2.78400000       0.16316604       0.08339350      -0.25678828
Fe      13.18010222      12.84259232       7.40342071       2.98200000      -0.35457345      -0.07005496      -0.02520861
Fe       8.41304750       9.18570701      14.85223383       2.74300000      -0.31677083      -0.12816474      -0.01574095
Fe      11.99647389       6.93984763      14.91220362       2.86500000       0.23923035       0.06974450       0.18387889
Fe      13.80055083      13.58670684      10.41345139       2.79700000       0.19537281       0.13525107      -0.16601679
Fe      11.01633012      13.23052552      13.59962187       2.76500000       0.28885978       0.24106893       0.10830769
Fe       7.93975126      12.23843021      10.74870229       2.36700000       0.10487066      -0.00595412      -0.26582273
Fe       9.78844798       5.00000000      12.33078771       2.86200000       0.22850545      -0.10321118       0.03088511
Fe      11.16915988       9.21612141       5.00000000       2.92700000      -0.01437687      -0.00389955      -0.12390238
Fe      14.80450916       7.70840313       8.80211320       2.77400000      -0.10845076      -0.21721564      -0.15964706
Fe      10.05881372      15.62158782       9.79637347       2.92500000      -0.13506100       0.03003726      -0.08602884
Fe      14.02486038       7.04411366      13.10343598       2.81300000       0.12187356      -0.34213650       0.05197440
Fe      10.75330949      10.06336943       8.67862884       2.18800000      -0.24696744      -0.22503708      -0.55444814
Fe      11.65878904      13.96793740       9.26590601       2.56300000      -0.05549433      -0.33733108       0.10503508
84
Lattice="21.04206221999999 0.0 0.0 0.0 21.074430919999998 0.0 0.0 0.0 20.47574471" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-1.7676341994552185 -2.8562286447478544 -0.36697503587883185 -2.8562286447478544 3.5949423034860706 1.6565592586302182 -0.36697503587883185 1.6565592586302182 -0.04056463040159079" energy=-611.15995903 stress="5.8853143140309644e-05 9.5097748913551e-05 1.2218384506338194e-05 9.5097748913551e-05 -0.0001196931209146252 -5.515491791153217e-05 1.2218384506338194e-05 -5.515491791153217e-05 1.3505939182407524e-06" free_energy=-611.4021108 "energy_our GAP"=-614.3230367603105 "binding_energy_our GAP"=-3.8325982471073132 "energy_GAP Dragoni"=-290632.398737003 "binding_energy_GAP Dragoni"=0.8772370250799213 "energy_EAM Mendelev"=-286.8392124497034 "binding_energy_EAM Mendelev"=-3.4147525291631355 energy_Finnis-Sinclair=-296.7468909698658 binding_energy_Finnis-Sinclair=-3.5327010829745924 pbc="T T T"
Fe       9.46118757      12.82391112      14.79539963       2.76800000       0.45145169       0.45679510       0.08076318
Fe       6.58873477      10.02795052       6.11744241       2.84700000      -0.07649532       0.19113531      -0.02198132
Fe       5.86546460       6.75027626      11.89242549       2.84200000      -0.31057770      -0.38598614       0.08228510
Fe       9.96361896      14.10093381       9.57218718       2.54600000      -0.07978257       0.22641386      -0.00659512
Fe      12.34117061      10.84416657      10.78179669       1.82000000      -0.33210878       0.55862888      -0.54730426
Fe       9.91765236      16.07443092      11.08024381       2.76200000       0.12689381      -0.06093128       0.03214427
Fe      10.93295706       9.73377679      12.38584643       2.47500000      -0.27318315       0.06667414      -0.19091653
Fe       5.95177024      12.99270252      11.24645790       2.89900000      -0.01299563       0.23216396       0.06982977
Fe      12.90556441      12.05341524       6.90875793       2.77700000       0.07554985       0.04080884      -0.49094438
Fe       6.70711952      11.98677154       7.57739255       2.78100000      -0.06303328      -0.07667963      -0.16181876
Fe      12.19045777       7.73129659      12.93312136       2.71700000      -0.17983151      -0.54875538      -0.12526935
Fe      12.03707850       8.15481453       7.74520395       2.34800000       0.03842821      -0.13240284       0.18454506
Fe      12.22510140       9.66511197      14.51022918       2.77700000       0.22486475       0.15979004       0.23384090
Fe      14.47843690      14.27377025      10.81607649       2.96200000      -0.17440858      -0.27182718       0.06117934
Fe      11.88595216      11.93827182      15.47574471       2.79900000       0.06173966      -0.13133762       0.15525433
Fe      10.04967901       5.00000000      10.19580877       2.84400000      -0.24503385      -0.11938482       0.41895987
Fe      14.30790787       8.30890959       8.59865935       2.87900000       0.15904907      -0.18333095      -0.01427140
Fe      15.82128208      10.60435066      12.39276402       2.91800000       0.06643812      -0.36079920       0.24243205
Fe      11.74717931      11.94370166      13.15579790       2.53800000       0.28540758       0.08928088      -0.20001059
Fe       6.18829816       7.07001720       9.36582392       2.89100000       0.06198814      -0.17721353      -0.12580697
Fe       8.83979063       9.38988208       5.51972424       2.69800000       0.03771616       0.12162880      -0.16872497
Fe      11.89637966       6.02970258      11.29260239       2.71500000       0.10912264       0.13594362       0.33730444
Fe      10.49349130       9.68564523       9.46551739       2.39600000       0.50021555      -0.10920262      -0.59017821
Fe      10.08923678      13.90759899      12.39641977       2.39200000       0.31696969      -0.55869734      -0.41245736
Fe       9.23852748      11.54872920      12.85204432       2.10300000      -0.30972931       0.15590383      -0.10709232
Fe       8.48132005      14.02288475       7.27361353       2.77600000      -0.03943734       0.22465766      -0.02776017
Fe       8.30384222      12.62445594      10.92283801       2.04100000      -0.57318497       0.12776098       0.40948451
Fe       8.75120812      10.21197305      10.75420455       2.12000000      -0.48110204       0.24424624       0.40258002
Fe      13.92238835      12.44477217       9.23073553       2.55600000      -0.11915555      -0.49313600       0.43910039
Fe      13.07847652       9.74139937       6.27325876       2.81800000       0.17518373       0.05966649      -0.39020628
Fe       8.31692326       8.24311277       9.42679905       2.30100000      -0.08337074       0.02152347      -0.04241646
Fe      14.04119030      11.59142501      14.10959605       2.85600000      -0.06014983      -0.08435457       0.01311391
Fe       7.26315057       7.86805624       7.09212307       2.66800000      -0.11551332       0.02247342       0.05859022
Fe       8.75316235      11.74140059       6.11790762       2.74800000      -0.16001876      -0.05668421      -0.21990206
Fe       9.02603581      12.05936460       8.60524837       2.42900000       0.11455650      -0.22560292       0.56808362
Fe      11.43835633      14.15356983      14.56645353       2.79000000      -0.30773950       0.09609849      -0.29547023
Fe       9.98777615      10.38818301      14.84865741       2.63400000       0.02317537      -0.04725637      -0.13030048
Fe      11.07806782       8.44751812       5.49478171       2.87600000       0.00004182       0.09510283      -0.09364914
Fe      10.43522769      11.94696367      10.94334608       1.33200000      -0.03815104      -0.44386688      -0.27185077
Fe      13.56318839       9.74052757      12.50874564       2.39800000       0.00621422       0.13516306       0.10657511
Fe       8.17807275      10.04833646       7.88827543       2.30600000       0.13909899       0.21328983       0.24053347
Fe       9.98452370       5.86962918      12.80865311       2.82700000       0.12866422      -0.40484750      -0.03794330
Fe      13.36701946      13.87989074      13.16154381       2.75600000      -0.13436097       0.13492291       0.09474028
Fe      15.78132984      12.94526023      12.78391790       2.87600000      -0.09362631       0.49084476       0.06766693
Fe       8.02152514       8.75325637      15.25040787       2.84600000       0.01001803       0.03837031      -0.11351464
Fe       7.56937220      11.05423753      14.58912433       2.81700000      -0.27645078      -0.00831082       0.30729824
Fe      12.41638259       8.38518888      10.46469860       2.48200000      -0.23979374       0.04287238      -0.16286654
Fe       7.11303388      13.80203666       9.21293896       2.65600000       0.22507761      -0.20812062      -0.11592312
Fe      12.48370887      14.14844742       8.24237173       2.70500000       0.14053950       0.69616100       0.29532255
Fe       5.84930793       9.34137925       8.52644401       2.82900000       0.17741500      -0.05297536       0.09031007
Fe      12.82991528       6.33299953       9.08725444       2.87000000      -0.01168708       0.17114552       0.07355062
Fe       6.85924600       8.60999636      11.20170340       2.10800000       0.83921419       0.30625137       0.05540402
Fe       9.82656367       7.77431944      11.52953001       2.50700000      -0.17956065       0.50678931      -0.18779841
Fe      12.16709750      13.70543217      10.89220265       2.54500000       0.30389573       0.32576071      -0.16490337
Fe       9.03391200      15.27243498      13.72814916       2.88400000      -0.12054244       0.31788478       0.22408205
Fe      10.48215729      15.50588945       7.71171794       2.81300000       0.05396323       0.19221226      -0.02123808
Fe      13.94388034      12.05790008      11.69934551       2.16000000       0.12880436       0.12139241       0.30608583
Fe       7.86154979      14.89181468      11.30365634       2.73800000       0.04998601       0.17235908       0.13341973
Fe       6.74169347      11.12193150       9.82313342       2.44300000      -0.15236426       0.03958982      -0.18036575
Fe      10.09366405       8.00523327      14.14475193       2.67400000       0.30321415      -0.22955000      -0.02559375
Fe      10.70654629      13.12307862       6.85863979       2.60700000      -0.49695862       0.01501149      -0.03474983
Fe      10.75210829       6.16369857       7.15824853       2.87300000       0.08588712      -0.11503494      -0.21005793
Fe       7.57751331      13.30612718      13.20939367       2.75400000      -0.10260490       0.10464119       0.10608992
Fe       6.19006728       8.84535204      13.55822121       2.93000000      -0.05204790       0.22961877       0.06531997
Fe       5.00000000       9.77896747      10.93932406       2.96000000      -0.34707496       0.28863508       0.11263591
Fe       8.46785191       6.10286158       8.25401309       2.84100000       0.00293925      -0.12450726      -0.14332290
Fe      11.12485406      11.14382214       5.00000000       2.90200000       0.06940627       0.03238760      -0.31848952
Fe      12.78201747      10.18418942       8.60316543       2.21700000       0.43099912       0.14278667      -0.16770233
Fe      14.43990597       7.79843584      11.27971021       2.92000000      -0.03453462      -0.10708735      -0.06763455
Fe       8.95219019       6.91479680       5.69186706       2.88600000       0.17939897      -0.26656257       0.02862909
Fe      11.75270803      15.70508548      12.59897336       2.90000000      -0.06658195      -0.64048959      -0.29068315
Fe      10.75700831      10.52942002       7.03596374       2.39400000      -0.46460834      -0.33149450       1.24598290
Fe       8.47375084      15.88238776       9.03738320       2.82300000      -0.04327193      -0.00149281      -0.01171675
Fe       7.85339394       7.06639824      13.23299961       2.70600000       0.08129487       0.04369438      -0.17516496
Fe      16.04206222      12.12957711      10.48060761       2.93200000       0.09963575       0.11671836      -0.43740957
Fe      14.91483593      10.74333202       7.83250436       2.88800000       0.27612096      -0.03320077      -0.04631783
Fe       8.06128184       6.23968259      10.87080468       2.67300000       0.16888580       0.01510177      -0.11880505
Fe      11.88808229      15.88050805       9.76058329       2.86400000      -0.03338891      -0.30321921       0.26404927
Fe       8.50425208       9.36240868      12.96878580       2.20500000      -0.11462788      -0.26735132       0.36638638
Fe       9.69940143       8.30249427       7.49638493       2.22300000      -0.15868504      -0.35973331      -0.23723277
Fe      11.43799195      12.15114351       8.89967912       2.17300000       0.26287318      -0.38419894       0.16264324
Fe      10.50153081       7.02492401       9.38203481       2.22100000       0.19346913       0.02499525      -0.18138122
Fe      14.72706536      10.05079519      10.23108088       2.61800000      -0.45920444       0.15129332       0.39276073
Fe       6.67277826      10.99350208      12.36257629       2.58500000       0.43117045      -0.09096387      -0.44323481
85
Lattice="20.77736811000001 0.0 0.0 0.0 20.971758280000003 0.0 0.0 0.0 20.52946563" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="5.717811752806442 -3.3296996299992196 -0.44489412779082704 -3.3296996299992196 2.6152002703703516 0.5412018471711586 -0.44489412779082704 0.5412018471711586 7.769119281548777" energy=-619.97165686 stress="-0.00018241883335812562 0.0001062294367489999 1.4193728522043357e-05 0.0001062294367489999 -8.343432819114071e-05 -1.7266292393024042e-05 1.4193728522043357e-05 -1.7266292393024042e-05 -0.0002478629477202767" free_energy=-620.20591326 "energy_our GAP"=-622.7024434926279 "binding_energy_our GAP"=-3.845139861778792 "energy_GAP Dragoni"=-294091.71000493364 "binding_energy_GAP Dragoni"=0.8842751526467509 "energy_EAM Mendelev"=-292.14773533523 "binding_energy_EAM Mendelev"=-3.4370321804144703 energy_Finnis-Sinclair=-302.9774429376828 binding_energy_Finnis-Sinclair=-3.5644405051492094 pbc="T T T"
Fe      10.09312513       8.93898381       6.69617642       2.17600000       0.60135371       0.19454174       0.34178856
Fe       9.41988238      14.59047114       8.49583629       2.66500000      -0.14343437       0.07991352       0.12815679
Fe       5.02565312       9.44886480       8.63038369       2.89600000      -0.06942369      -0.00154286      -0.22784908
Fe       6.94644890      13.40285663      11.78448504       2.64500000       0.14733647       0.63058485      -0.43872503
Fe       9.39328912       7.93411013      12.58376331       2.42800000       0.23497716       0.63482624      -0.20657886
Fe      11.98262148       9.26445403       5.35415231       2.85800000       0.29829876       0.16466717      -0.05425319
Fe      15.19204969      11.28735264      10.21969333       2.66400000      -0.04007761      -0.16059920      -0.28920123
Fe      10.88155740       5.00000000       9.96004459       2.87800000       0.16466940      -0.09873527       0.15878878
Fe      11.61354955      10.39392850      15.23895365       2.79200000       0.11655894      -0.14880355       0.15223976
Fe      11.05316978       8.96890440       9.03352114       2.14800000      -0.16458439      -0.29133100      -0.18410699
Fe       7.22610973      11.14131551      11.54483690       2.28000000      -0.36879405       0.14958454       0.00855319
Fe       8.83141107       8.21177125       8.58502025       2.19000000       0.27531733      -0.30368904       0.18344663
Fe      13.18717297      11.60023058      13.76805089       2.46500000      -0.12091216       0.27359815       0.11335887
Fe      10.70291613      12.46348522       8.21099867       2.28300000      -0.14680895       0.31998879      -0.05393108
Fe      13.15867799      10.66673325      11.42269504       2.29200000      -0.09806946       0.17721873       0.32162620
Fe       7.33430618       8.17605251      14.28701820       2.70900000       0.01789459      -0.17048409       0.00993101
Fe      10.74231341      11.58542862       5.88235593       2.71100000      -0.05581406      -0.05077642       0.04966974
Fe      10.66343253       6.58523305       8.03151852       2.61200000      -0.01037634      -0.00030338      -0.12220930
Fe      13.54572938       9.23757746      13.34082185       2.67000000      -0.25891369      -0.22762614       0.27944409
Fe       7.08236896       8.86298267      11.92634774       2.14400000      -0.91244351       0.09831190       0.71350564
Fe       9.20869721      10.61361091       8.12612975       2.47500000       0.15825295      -0.31108282       0.16653449
Fe      15.77736811       9.48939076       8.78218695       2.83600000       0.01421725       0.23550942      -0.08190079
Fe      11.53621682       8.04559716      13.90976422       2.74900000      -0.02266290      -0.23839092       0.01504544
Fe       8.50309214      10.74968859       5.73089220       2.80000000      -0.34869513      -0.01120233      -0.01824503
Fe       8.50353456       6.71869680       6.73012019       2.79100000       0.02746664       0.18555489      -0.39032974
Fe       5.06150431      12.04634446      12.40905754       2.84200000       0.01788021       0.07353898      -0.16942196
Fe       5.03414544       7.95719247      12.91704023       2.85200000       0.18781685       0.05469254      -0.07989218
Fe      15.11103150      12.87589910      13.76694801       2.82800000       0.21697178       0.16245782       0.19298917
Fe       7.45551827      10.26885919      15.52946563       2.85000000      -0.00796443      -0.06804675       0.06839994
Fe       6.78277102      11.32215292       7.77088670       2.74100000      -0.01127640       0.28790258      -0.02960391
Fe      15.28720109      10.76306764      12.59600889       2.82600000       0.18881676       0.01400437       0.07114702
Fe       7.34270804       9.04496761       6.95079001       2.66700000      -0.13610345       0.19181534      -0.11605011
Fe      13.28996093      11.31744148       5.53242252       2.82000000       0.04021805      -0.06407866       0.09146098
Fe       8.58914032       5.63084068       9.00278861       2.72600000       0.16913243       0.32295594       0.19840436
Fe       9.54158261       8.99657497      14.98751676       2.69300000       0.38990387      -0.26984726       0.09816254
Fe      10.71129497      14.69092461      12.38471512       2.64600000      -0.14950907       0.15388026       0.28412438
Fe       6.57371452       7.22070985       8.38517198       2.80200000       0.00150233      -0.07824940       0.15478958
Fe      12.56133266       6.96587554       9.92667062       2.61400000       0.09096585       0.19196260      -0.13628676
Fe       5.89785912      10.11723469      13.59611788       2.58100000       0.21116620       0.20386553      -0.19493023
Fe       9.42808285      11.54773304      14.88380396       2.65800000       0.22866461       0.33075086      -0.15067160
Fe      11.85290299      12.53489056      11.95015553       2.27200000       0.29768829      -0.03880754       0.45345282
Fe       7.92179931       7.47536142      10.50826313       2.08100000      -0.25647883      -1.25331061      -0.29389219
Fe      14.46908627      11.65615086       7.92993804       2.73600000       0.25682416      -0.39699866      -0.35079877
Fe       8.97482673       5.43476114      11.51601947       2.79700000      -0.27543081      -0.11451891       0.02653202
Fe       8.42886180      12.27868154       9.67192446       2.57200000       0.37065989      -0.28044834       0.39558969
Fe       8.52540823      10.16398826      13.21124705       2.32600000      -0.13804553       0.04406786       0.53032061
Fe      12.72403108      13.07548741       7.00826646       2.63600000       0.18544356      -0.07429196       0.02546893
Fe      13.36999167       9.63615259       9.25848143       2.43300000      -0.46147120      -0.06628597      -0.12679114
Fe      12.07868074      10.60648688       7.54220762       2.46000000      -0.20654379      -0.24587000       0.36827272
Fe      12.84327241      12.39777216       9.57689467       2.38700000      -0.38271940      -0.58333198      -0.09816266
Fe      11.13574125      13.00188814      14.12947835       2.68100000      -0.45879368      -0.37629809       0.48173698
Fe       6.57886886       5.43712520      10.34387042       2.84200000       0.10255572      -0.01485602      -0.03697310
Fe      14.35795845      13.98139576       9.21849204       2.86800000       0.19718879       0.12971384      -0.12774085
Fe      11.17947932       6.22534978      12.25877572       2.72100000       0.34185691      -0.15406356       0.22962631
Fe      10.78216111       6.99062625       5.62540495       2.86800000       0.19367136      -0.10642548       0.11970128
Fe      14.24153532       9.46372190       6.85133780       2.76300000       0.08867825      -0.08803553      -0.06070450
Fe       9.26095766       9.73808757      10.77378945       2.35800000      -0.92584966      -0.87058533       0.29942761
Fe      11.89758057      14.68198350       8.60586109       2.70700000       0.22840489      -0.13274626      -0.37816853
Fe       5.49093774       7.62491456      10.54062820       2.66800000      -0.10844896       0.07417571      -0.09480699
Fe      12.50927968       7.95308820       7.37609306       2.52900000       0.04575915       0.08241552      -0.09670812
Fe      10.61105604      14.03224982       6.34570246       2.85900000      -0.16254245       0.09836729       0.12623234
Fe       7.05008687       9.67243753       9.50203882       2.41200000       0.67954452       0.39161417       0.16282699
Fe      11.84472810       8.67785288      11.45723443       2.52000000      -0.22518973       0.07917847      -0.15692938
Fe      10.68264112      15.97175828      10.24034621       2.85500000      -0.15661791       0.19865148       0.06937623
Fe      10.20643884       7.21409280      10.36697335       2.21400000      -0.16497018       0.14965905      -0.48815728
Fe       9.37289999      12.31446141      12.19058290       2.64900000       0.10326628      -0.31792610      -0.23470435
Fe       5.79633449      12.01581640       9.87668560       2.75300000      -0.13214342      -0.12777372      -0.04012336
Fe      13.46897334       7.02238093      12.28307022       2.85700000      -0.09899067      -0.00058021       0.11035730
Fe       9.27818143       6.46570509      14.23757000       2.89300000       0.03934595      -0.07412907       0.04387546
Fe       5.00000000       9.97520572      11.11607645       2.73400000      -0.01631697       0.07410809       0.12765315
Fe      14.52011024       7.48066174       8.69890700       2.86200000       0.26467680       0.27895317      -0.16125115
Fe      10.99526174      10.34650097      13.02762426       2.59500000      -0.15794838       0.25150857      -0.59781983
Fe      12.67679743      14.73728244      10.95130284       2.67400000       0.32080680      -0.13420779      -0.27657236
Fe      14.61400342       8.72643173      10.99640798       2.75400000       0.09140703      -0.16391567       0.14742529
Fe       8.58851409      12.82184694       7.06027083       2.68000000      -0.22658224      -0.05933281      -0.23989146
Fe       7.25458073      12.13859947      13.87517534       2.66100000      -0.14306953       0.19703640      -0.01107257
Fe       7.01388276       6.48479785      12.53358815       2.72200000       0.00830535      -0.07203422       0.22816687
Fe      14.23013720      12.94031622      11.64297274       2.43900000       0.37063869       0.00796904      -0.22715734
Fe      13.08313733      14.20995342      13.35246900       2.83700000       0.11059137       0.05114298       0.27755592
Fe       7.06976953      13.99855486       9.02290623       2.81500000      -0.11576992      -0.00966883      -0.00116708
Fe      10.61417761      13.43416484      10.30621657       2.24200000      -0.32952596       0.63392876      -0.41304841
Fe       8.72289175      14.05640313      13.63013665       2.80600000       0.03547290      -0.04938853       0.02538292
Fe       8.77669876       8.35908857       5.00000000       2.83800000      -0.33689991      -0.13803577      -0.64598012
Fe       8.71564741      14.69547976      10.88632063       2.66500000      -0.36194495      -0.12939126       0.28085111
Fe      10.97439855      10.96843079      10.21934697       2.05100000       0.77598893       0.69343018      -0.22859112
86
Lattice="20.629054080000003 0.0 0.0 0.0 20.804091919999994 0.0 0.0 0.0 21.33976692" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="5.505205789524776 1.3565327903288016 -2.282620447284777 1.3565327903288016 0.7436710041055878 -1.1088997925294921 -2.282620447284777 -1.1088997925294921 4.288670724061035" energy=-626.91795434 stress="-0.00017402698702517479 -4.288183281921473e-05 7.215671387232866e-05 -4.288183281921473e-05 -2.3508444394347265e-05 3.505381945465972e-05 7.215671387232866e-05 3.505381945465972e-05 -0.0001355706712856311" free_energy=-627.14662319 "energy_our GAP"=-629.7167910190506 "binding_energy_our GAP"=-3.8415170295289007 "energy_GAP Dragoni"=-297553.32321599947 "binding_energy_GAP Dragoni"=0.8643828221870535 "energy_EAM Mendelev"=-294.9253686393724 "binding_energy_EAM Mendelev"=-3.429364751620609 energy_Finnis-Sinclair=-304.5206631174448 binding_energy_Finnis-Sinclair=-3.5409379432261026 pbc="T T T"
Fe      13.02053030       8.09697211      12.36760594       2.57400000      -0.39973955       0.24485757      -0.18034803
Fe      10.37959544       8.27321353       5.49340161       2.86900000      -0.05615926       0.20888656       0.02876437
Fe       7.87531587      11.06285649       8.47543622       2.13100000       0.08695587      -0.04465702      -0.71109649
Fe       8.12098688       6.29573214      11.83231442       2.81900000      -0.04381849      -0.24280527      -0.08237177
Fe      13.16891490      14.38578037      13.43068426       2.95100000      -0.28539094      -0.06456303      -0.00567963
Fe       6.86830005       8.58085914      14.81714689       2.87200000      -0.24467807      -0.01100385      -0.18600566
Fe       9.90361140      12.33933785       8.40833717       2.28300000      -0.40795319      -0.19538811       0.04495648
Fe      14.90450188       8.37098492      10.66422050       2.94900000       0.26586469       0.11500986      -0.00485491
Fe       6.68448943      14.14724699      12.32349088       2.78600000      -0.05725976       0.18123400      -0.04173781
Fe       5.99373466       9.49327163       8.47349390       2.74600000      -0.01488454      -0.08040926      -0.24331350
Fe       7.19824687      11.07091403      15.06458599       2.70900000       0.14446446       0.01279279       0.22211548
Fe      12.70621140       8.44742715      14.70570792       2.72700000       0.31089359       0.24097166       0.07245999
Fe       7.81854626      13.38721820      14.73879814       2.80800000      -0.03796098       0.28172651       0.17712168
Fe      10.30891149      13.94661546      14.77055140       2.86500000       0.16845672       0.00417436       0.10915912
Fe       8.64043930      11.86843918       6.30127828       2.60600000       0.13976187      -0.38860741      -0.24902432
Fe       7.18795644      10.31056352      10.79074318       2.54800000       0.47277374       0.14293708       0.09539343
Fe      10.45667725       8.36750576       9.33501241       2.09300000       0.86952076      -0.07621904       0.03472433
Fe      11.85656544      13.52995650       8.63039736       2.49500000       0.05490653       0.23729774      -0.21263182
Fe      10.07034917      10.54221739       5.00000000       2.85400000       0.19785394      -0.26662910      -0.18271382
Fe      11.33634711      15.72055207       7.60881080       2.81500000       0.09027137      -0.01180311       0.12610339
Fe       9.92891919      13.96791515       6.61838431       2.79100000       0.37044144       0.36859094      -0.01455786
Fe       9.72701166      11.19827751      11.96336588       1.98500000      -0.23070013      -0.04822713       0.19923519
Fe      10.82733792      15.34281942      12.43571075       2.85200000       0.02765017       0.34179799       0.26974674
Fe      13.58758275      10.19744244      10.81064523       2.32600000       0.18562820      -0.02283369       0.17155443
Fe       6.32777461      11.13361243       6.63291872       2.87500000      -0.09315033       0.26618751      -0.01104677
Fe       9.04607237      13.81413625      12.70512042       2.29000000      -0.25004383      -0.55840564      -0.05786881
Fe       8.98535797       9.46966150      15.60245627       2.62200000       0.12590125      -0.08479889      -0.07368648
Fe      14.67978323      12.18823393      14.07667228       2.84400000       0.28033406       0.12328212       0.16094811
Fe       7.59750277      11.95715806      12.72916206       2.31100000      -0.22307975       0.03946618       0.12237128
Fe       7.93906557      12.79744423      10.34273784       2.52600000       0.49426655      -0.55113818       0.10171516
Fe       8.84075390       8.59911279      11.27217186       2.42600000       0.18679319       0.15479566       0.22094913
Fe      13.81054419      12.58652663       9.77923785       2.29100000       0.68702092      -0.15482617      -0.41560034
Fe       6.62664672       7.63836499      10.03736035       2.73200000      -0.31937564       0.10756581       0.54765658
Fe      15.24199161      10.85358695       9.03280304       2.82500000      -0.23791495      -0.20115478       0.16428156
Fe      13.55078312      12.31380943      12.18970884       2.12700000       0.70003753       0.25102879       0.05261194
Fe      14.74183335      13.76000761       8.00832063       2.82100000      -0.17104973      -0.42269287      -0.19948100
Fe       7.47547424      13.34694323       7.80635882       2.74700000      -0.00326912       0.12094150      -0.02206654
Fe       9.18608608      14.75176194       8.71747437       2.58100000      -0.15204771      -0.10355904      -0.00857239
Fe       5.00000000       9.73908476      10.75563666       2.80500000      -0.08937766      -0.09502645       0.05735018
Fe      13.64342187      11.70182145       7.34442573       2.70000000      -0.01919726       0.36717827      -0.36138418
Fe      10.62510983       8.98782895      13.54880123       2.46200000      -0.52355928       0.15451065      -0.33163204
Fe      11.27954757      12.94069599      12.73818244       2.23800000       0.12250666       0.32195259       0.41035668
Fe       7.05080168       7.30173197       7.58939049       2.87200000      -0.19218066      -0.10862263       0.12574243
Fe       8.88037936       7.41655384      13.81320264       2.70800000       0.09659633       0.03439105      -0.04495320
Fe       5.61468368      12.63784935      13.96829702       2.86600000      -0.18685033       0.05700934      -0.21517629
Fe      10.55687672       7.70628430      15.65093545       2.85800000       0.17397892      -0.10315133       0.02491464
Fe      13.37764494      15.31189232       9.02155207       2.83200000      -0.06241927       0.13034541       0.18598644
Fe       6.62984565       8.20729348      12.38447727       2.67900000       0.00623658      -0.18989359      -0.05606331
Fe       8.30532116       8.82535804       8.87794120       2.05600000      -0.76622959       0.06485813      -0.09237023
Fe      10.09212475       9.91321678       7.39351638       2.58300000      -0.15408729       0.09900023       0.04379336
Fe      12.70991043       7.89084138       9.87937844       2.37600000       0.15195925       0.06462854       0.32711858
Fe      10.21352966      13.57531495      10.57720210       2.34500000      -0.13597930      -0.25082723       0.35574894
Fe      12.25590315      10.64337269      13.23163594       2.51500000      -0.13296196      -0.16018636      -0.19999652
Fe      13.73914686      10.51025715      15.41608715       2.81400000      -0.09321942      -0.09356181       0.08451204
Fe      12.81249326      14.11622215       6.56651696       2.83900000      -0.04574304      -0.10396217      -0.13937965
Fe      12.28870801      12.47041255      14.88376453       2.71900000      -0.10044230      -0.01802612      -0.06608827
Fe      11.70391263      11.81046715      10.66600651       2.10300000       0.28779603       0.10257017       0.13135039
Fe       8.29883862       9.76098820      13.28349753       2.31100000      -0.42167269       0.03894277      -0.18759808
Fe       9.69455347      10.57988377       9.84733722       1.80300000      -0.23139702      -0.04152896      -0.08637658
Fe       5.80893466      10.35980569      13.11670471       2.71200000      -0.09263536      -0.16540517      -0.15665748
Fe       8.79413020       6.49799155       9.57718861       2.65300000      -0.17674503       0.01858878       0.06271137
Fe      11.19727630       6.04767155       9.12897443       2.81300000      -0.00488677      -0.20645266       0.13925489
Fe      12.63590626       5.93056560      11.26412968       2.91200000      -0.02301712      -0.07623905      -0.05289247
Fe       5.73753382      11.94217136       8.94334906       2.76700000      -0.16222201      -0.05715309       0.57004743
Fe      11.25605586      10.29968114      15.65723069       2.74000000       0.26269993      -0.10711016       0.02653179
Fe      13.96761356       9.03518914       8.16356459       2.78600000       0.27189669       0.06269839       0.02177093
Fe       7.96298958       9.30155829       6.46741384       2.76700000       0.28224950       0.15912980      -0.08279418
Fe      12.17505673      10.47445321       8.72244388       2.59700000      -0.51268364       0.04181260      -0.04670222
Fe      10.62947672       7.11757107      11.50880264       2.20600000       0.28883484       0.39006755       0.28226027
Fe       8.51553018      15.35017704      10.94624435       2.81900000      -0.03326834       0.14674358       0.01066276
Fe      10.14966600       5.00000000      11.02387882       2.88000000      -0.01045410      -0.61557000       0.15524834
Fe      12.53436660      14.31583574      11.04692048       2.30700000       0.13615450       0.05628443      -0.22690474
Fe      11.34743719      12.04497937       6.43036211       2.59900000       0.09318400      -0.27620444       0.48097492
Fe      12.30294132       9.78261179       6.21899749       2.83300000      -0.00542692       0.22055030      -0.06930715
Fe      14.91835637      14.04550345      11.24934320       2.94700000      -0.38138853      -0.23785051      -0.04002417
Fe      11.85812272       7.83449073       7.49702815       2.65200000       0.30728176       0.30820795      -0.22137389
Fe      11.31227221       9.47662944      11.25490046       2.22500000      -0.06534291      -0.05776303      -0.41671950
Fe       9.16758202      11.93027694      16.33976692       2.88600000       0.02010260       0.23217085       0.71201309
Fe       5.57093039      12.18334778      11.31935734       2.78000000      -0.08399662       0.14579148       0.12635656
Fe      11.46379621       6.55821445      13.61745280       2.91400000      -0.11318212      -0.13423953       0.16589436
Fe      15.62905408      11.39391771      11.42497543       2.92300000      -0.32326767       0.21100347      -0.14420466
Fe       6.49029638      14.43820542       9.82764978       2.79100000      -0.23983291      -0.05096283      -0.18707034
Fe      10.92547110      15.80409192       9.99669369       2.76000000       0.37969422       0.33292860      -0.27087467
Fe       9.76157340      11.61884130      14.26454298       2.36700000       0.00970211      -0.29509454      -0.63555369
Fe      14.54289651       9.91994954      13.12763826       2.76000000      -0.01835948      -0.34112138       0.14716948
Fe       9.48958612       7.22472415       7.38894629       2.63500000      -0.12016820       0.11076509      -0.33488271
87
Lattice="20.305827920000006 0.0 0.0 0.0 21.25658233 0.0 0.0 0.0 21.97385362" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="1.928146261668072 1.1365229176127372 -1.6459444839649933 1.1365229176127372 -4.285738115743717 3.072647571802671 -1.6459444839649933 3.072647571802671 0.6593692992126768" energy=-634.92029774 stress="-6.397994994385579e-05 -3.771222174608329e-05 5.461590118342089e-05 -3.771222174608329e-05 0.000142209808233397 -0.00010195691154102254 5.461590118342089e-05 -0.00010195691154102254 -2.1879260716272713e-05" free_energy=-635.13447635 "energy_our GAP"=-637.0674068883279 "binding_energy_our GAP"=-3.841842634145153 "energy_GAP Dragoni"=-301012.663383363 "binding_energy_GAP Dragoni"=0.8710747257873663 "energy_EAM Mendelev"=-298.8510288582262 "binding_energy_EAM Mendelev"=-3.435069297220991 energy_Finnis-Sinclair=-309.2783904332854 binding_energy_Finnis-Sinclair=-3.5549240279687977 pbc="T T T"
Fe       9.13773628      13.69214557      10.20549894       2.56900000       0.14427044      -0.17680002       0.24582582
Fe       8.87463562       8.58372462       5.29314079       2.84500000      -0.09598375      -0.04287195      -0.05471894
Fe       9.59063784      13.28363053       6.35947030       2.76600000      -0.02860482      -0.08768004       0.10704561
Fe      12.28392495      13.08610736       6.59877293       2.67000000       0.23021911       0.09482305      -0.02917017
Fe       7.43763179      12.78405683      12.29078240       2.64500000       0.33908672       0.37248031       0.20867928
Fe      11.82385826       5.61798592      11.85197450       2.77500000      -0.27781902      -0.01960517       0.20327502
Fe      11.10832618       8.01937806      12.04995161       2.17400000      -0.15992223       0.00045282       0.29452594
Fe       7.13652628      14.81844304      10.40270764       2.81700000       0.18919631       0.05447442      -0.15729997
Fe      10.98884430      15.24813922      11.79186638       2.58500000      -0.46778328      -0.27866521       0.27593877
Fe       7.67313528       7.61505034       9.37285004       2.61000000       0.08350748      -0.07038109       0.11433736
Fe       9.99888422       7.17826502      15.64135273       2.83300000       0.18164788       0.01698806       0.02836362
Fe       7.40916869       6.74761444      12.12177331       2.84600000      -0.13750978      -0.37138220       0.06077367
Fe      12.70952672       9.45707753      13.40962107       2.45200000      -0.33213877      -0.00780960      -0.04186827
Fe       8.20765975       6.94225946       7.05529861       2.83800000      -0.03991914       0.01789340       0.08151709
Fe       6.16678457      11.29323879       7.87457199       2.90900000       0.08149572       0.01618014      -0.00775659
Fe      15.30582792       8.60789603      10.54513849       2.82800000       0.06041408       0.26435968      -0.26340738
Fe       9.19135467       7.94719896      13.43276607       2.25800000       0.31226752      -0.16740119      -0.03381900
Fe       7.69309250       6.85098775      14.78542688       2.86100000      -0.07044656      -0.14587121      -0.09665454
Fe       8.65198826      11.51540964       8.32700040       2.47800000      -0.21144498       0.35608595      -0.16630982
Fe       8.87612693      10.89221346       5.93478343       2.74200000       0.06256556       0.04778557      -0.04638902
Fe      10.20857330      12.71235836      12.21905454       2.45600000      -0.02596921      -0.02901824      -0.21769298
Fe      11.89094630       9.03433530       8.19008503       2.57100000      -0.00507149       0.02186368       0.05967517
Fe      14.17821714      13.30398155      10.59395642       2.75700000       0.15617197       0.09471855      -0.34681569
Fe       6.82447829      11.09331095      14.36863321       2.83000000      -0.47456988       0.27270314       0.32437947
Fe      10.89342561      11.19452347       7.37256157       2.31700000      -0.04260717       0.10287493      -0.41073578
Fe      13.08492070      10.80622832       6.46833657       2.77700000       0.21726021      -0.09468780      -0.00204401
Fe      14.84339462      11.00240212      10.29898797       2.70100000       0.02231480      -0.24158380      -0.17997847
Fe      10.75821118      11.28133406       9.81368907       2.15400000       0.06622402      -0.08507411       0.71030560
Fe       5.94124611       8.38755580      11.03795335       2.81300000      -0.39454390       0.22035848       0.04733738
Fe      10.87963514      14.22073276      14.06505426       2.85300000      -0.28990927      -0.17987784       0.07300663
Fe      14.29668221       9.70795568       8.26192562       2.73900000       0.26222522       0.04351608       0.31735084
Fe      11.00061865      11.78775581       5.00000000       2.85400000       0.06457799      -0.05659162       0.04184511
Fe       8.33757835       9.15967968      15.44530919       2.78600000      -0.11356276      -0.07544007       0.39331119
Fe      12.85588636       9.45407884      10.52311436       2.63900000      -0.24715083       0.16827394       0.15796191
Fe       9.99828257       7.06959673       8.62740318       2.28800000       0.07758884      -0.22394449      -0.22001253
Fe       9.11057269      16.25658233      10.51173621       2.80700000      -0.21010091      -0.24461161       0.20293471
Fe      10.59879268       7.20887768       6.32377827       2.69300000       0.19449907       0.48417463      -0.24908019
Fe      11.32984021      11.77758668      14.05063095       2.44700000       0.28692310       0.08280666       0.13525872
Fe      13.78738455      11.70584989      13.92787532       2.83800000      -0.00279774      -0.44878287       0.27336315
Fe       5.47004358       8.68760658       8.64032063       2.87500000       0.13607018       0.02551159      -0.14776382
Fe      10.05401111       9.07690379       9.95787850       2.33700000      -0.02168002      -0.17451307       0.34097708
Fe      14.22991967       7.59619975      14.03016781       2.86700000       0.16661040       0.24746566       0.12811039
Fe      13.15119123      15.48186189      10.79583166       2.86000000       0.31973117      -0.10747042       0.03160067
Fe      14.68965024      12.47303172       7.96899977       2.88300000       0.08580545      -0.15058681      -0.08294577
Fe      12.52898424       8.27492197      15.89374873       2.81300000      -0.02712947      -0.25967984      -0.11474419
Fe      12.84910702      11.54915057      11.70867892       2.41800000       0.00248421      -0.05807918       0.15958230
Fe       8.84536719      12.83213210      14.31590136       2.72700000       0.00181374       0.41729926       0.04206780
Fe      11.84507845       7.28391654       9.98672543       2.12000000      -0.32199405      -0.45586295       0.09352556
Fe      13.15300961       8.13246447       6.42886659       2.83800000       0.21043393       0.18473535       0.12490619
Fe      12.33251522      10.63945456      15.91606616       2.84900000       0.00784402       0.23305917      -0.18998702
Fe      10.64713022      13.32755928       8.40762927       2.34100000      -0.05886055       0.33399243      -0.52301910
Fe      11.11556129      15.20071527       6.94945334       2.85400000       0.07940203      -0.11426359      -0.00130868
Fe       8.78794429      14.74811978      12.50271112       2.77800000      -0.09330278       0.20680824       0.31124752
Fe      13.33359676       5.35560673       9.92787136       2.86200000       0.08081998      -0.00178374       0.10907434
Fe       9.03771088      15.51067353       8.21884803       2.83500000      -0.00387863      -0.25932846      -0.11136987
Fe      10.48719129       9.11644057      16.97385362       2.85500000      -0.10639806       0.11036757      -0.11778696
Fe       6.70899523      12.41492687       9.99719858       2.57500000       0.17336951      -0.22698559      -0.05852342
Fe      11.15750185       9.46000863       5.69031934       2.65600000      -0.43881185      -0.15058855      -0.02878944
Fe       9.71060235      11.16689516      15.82423754       2.78600000      -0.08569365       0.06618334       0.15398247
Fe      10.92485448       5.00000000       9.63814244       2.76400000      -0.14495506      -0.18053380      -0.06334538
Fe      10.05518848       5.04937230       7.33138410       2.87700000      -0.20433714      -0.03350074       0.08107795
Fe       8.74654758      10.63275447      13.40845250       2.39100000       0.87000072      -0.04764309      -0.61259016
Fe      12.22682443       6.26732710       7.79709234       2.68200000       0.06509061      -0.19710013      -0.04664448
Fe       7.30272537       9.94642977       9.53901931       2.32500000       0.21418358      -0.00046631       0.15903355
Fe      13.95187553       7.46838216       8.99567594       2.56500000       0.17965880       0.33636037      -0.03454248
Fe       5.00000000      10.61341609       9.98785095       2.84800000      -0.18410899      -0.04128068      -0.06595272
Fe      11.84662600       6.98211240      13.99665310       2.59500000       0.12168075       0.24624452      -0.12898797
Fe       8.68596180      11.27265664      10.93558560       2.25100000       0.46346301      -0.20559780      -0.16425639
Fe       8.30979374       8.94654913      11.53750366       2.36400000       0.18689084      -0.27225339      -0.37544195
Fe       9.80157708       5.73010081      13.26317347       2.86700000      -0.29503830       0.04205250       0.20242656
Fe      12.84169386      11.67271512       8.89999999       2.41900000      -0.06623855      -0.06394242       0.24814618
Fe      10.82020081      10.27803859      12.05871140       2.31400000      -1.01491408       0.25405138      -0.01432901
Fe       7.21601436       9.25173541       7.07540341       2.66300000      -0.22225839      -0.13080110       0.00790335
Fe      11.75000870      13.38130642      10.46048389       2.30900000       0.20089687       0.28921252       0.18710451
Fe       9.44840947       9.19612402       7.69082213       2.48000000      -0.28245583      -0.20298579      -0.39306407
Fe      14.76055935       9.76519833      12.56267274       2.77200000       0.29464820       0.07068825      -0.38281103
Fe       8.38800855       5.32235483       9.23853507       2.95100000       0.00186971      -0.10117569      -0.13688252
Fe      13.06211611      14.28486053       8.55929377       2.71100000       0.13371743      -0.12456291      -0.10033815
Fe      12.75951022      13.72633722      12.69415315       2.72100000      -0.29018766       0.12332995       0.00724922
Fe      10.66999386       9.39105343      14.57307447       2.44700000       0.02080954      -0.32892072      -0.34776301
Fe      11.16269741      15.55442349       9.40719325       2.60600000      -0.28695281       0.09811968       0.01373233
Fe       9.48207657       6.55715394      10.99993594       2.45900000       0.43354017       0.35201345      -0.21932198
Fe       7.69784010      13.62769354       8.07234933       2.76900000      -0.05168960       0.08986534       0.09375622
Fe      13.56104920       7.39354981      11.73925254       2.60900000       0.12477490       0.17859510       0.08392354
Fe       6.80744716       8.75865809      13.49174588       2.70000000      -0.07945492       0.19237585       0.10990972
Fe       6.48345333      10.62464053      11.91755226       2.54600000       0.06581621       0.01990462       0.03053434
Fe      14.41542467       9.68605126      15.18795304       2.84100000       0.23431388       0.08693727      -0.09062094
88
Lattice="20.658753220000005 0.0 0.0 0.0 21.453515389999996 0.0 0.0 0.0 20.89759997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-5.367654338017487 -0.5908201048159506 2.079501110079617 -0.5908201048159506 -1.6433805788323752 -2.575973867081247 2.079501110079617 -2.575973867081247 -0.7518150641214724" energy=-642.0134628 stress="0.00017144976804295162 1.887155236661908e-05 -6.642193414784848e-05 1.887155236661908e-05 5.2491684692045156e-05 8.22799111462356e-05 -6.642193414784848e-05 8.22799111462356e-05 2.4013937976943422e-05" free_energy=-642.2554099 "energy_our GAP"=-645.260266576765 "binding_energy_our GAP"=-3.8517317911469426 "energy_GAP Dragoni"=-304473.15220280027 "binding_energy_GAP Dragoni"=0.8645616761946258 "energy_EAM Mendelev"=-301.802268175706 "binding_energy_EAM Mendelev"=-3.4295712292693863 energy_Finnis-Sinclair=-311.6137173988645 binding_energy_Finnis-Sinclair=-3.5410649704416417 pbc="T T T"
Fe      10.96504768      13.88873844      10.17623567       2.61400000      -0.01207324      -0.03605723      -0.25340202
Fe      13.65651357       9.27582344      10.26908333       2.40200000      -0.01220000       0.12722342       0.19578378
Fe      14.71320156      11.48780461       9.73089776       2.61700000      -0.77929228      -0.16205843       0.24401200
Fe      12.07841782       8.91692297      12.11586161       2.39500000      -0.14966067      -0.53057248      -0.62583148
Fe      11.99770548       6.42724327       6.60630022       2.84900000       0.08378547       0.06910491      -0.34658028
Fe      14.07946206       7.79088014       6.64161434       2.80700000       0.04945966       0.14064575       0.02949962
Fe      10.49299587       7.15854735      10.22255741       2.49000000      -0.27199318       0.09239529      -0.18580867
Fe       7.39190460      12.18754935      10.70454160       2.30000000      -0.58135356       0.07282885       0.21592120
Fe      12.69803695      15.29208092      11.81417039       2.78300000      -0.40180913       0.07246160       0.33603580
Fe      10.33937619      10.44071105       5.00000000       2.88500000      -0.15361112       0.08835153      -0.01347290
Fe       9.24628840       9.96112399      14.74690317       2.66300000      -0.19416417      -0.34927330      -0.01715764
Fe       5.83361871      10.38949518       7.66242475       2.82000000       0.28645722       0.15807984      -0.16601173
Fe       6.01788823      11.16375140      12.51873160       2.69800000       0.06083499      -0.09282741       0.41664790
Fe       5.53432296      10.74073646      10.09082372       2.65900000      -0.05123283      -0.00865927      -0.19223211
Fe      15.01076577      10.96088714      13.98915615       2.87300000       0.08722357       0.12842916      -0.04684405
Fe      13.50531118      11.09185740      12.34216382       2.39000000      -0.19045146       0.03268387      -0.36303317
Fe      14.43359376       8.49733284      12.61645399       2.65400000       0.07115591       0.10228536      -0.05118979
Fe      10.54933404       6.69083825      12.48325826       2.50800000       0.14037643       0.11500435       0.12538230
Fe       6.49377071       8.63028515       9.42339303       2.61300000      -0.11805408      -0.04617135      -0.04968672
Fe       8.71027139       7.45161329      13.83153966       2.81600000      -0.10397016       0.05249822       0.21834262
Fe       8.00094896       6.65811121       9.19778672       2.76200000       0.27045109      -0.56243295      -0.08601546
Fe       8.83600185      14.41553112       6.64704666       2.74600000      -0.26804947       0.32717858      -0.07810087
Fe      12.04000455      11.47647452      10.57099527       2.16900000       0.58271177      -0.60174305       0.08593376
Fe      12.73842146      10.33760440       8.12766055       2.39800000      -0.10571384      -0.17178290       0.30879661
Fe      13.10328543       9.42913234      14.36060830       2.59200000       0.08176908      -0.02129959      -0.02401704
Fe       8.98574296       5.36939075      11.11978791       2.84000000      -0.04207346      -0.15910551      -0.00874686
Fe       7.76872712       8.36740104       7.40385770       2.66600000       0.01036593       0.14816667      -0.14574459
Fe      10.39968270      15.32106767      12.43296905       2.61500000      -0.08926719       0.22524632      -0.21932380
Fe       9.44652701       8.19951329       5.63355927       2.85100000      -0.03040887      -0.03743321      -0.21505298
Fe       7.90849826      10.89379609       8.59555163       2.56600000       0.38428962       0.21601218      -0.13276609
Fe      11.17587933       9.44601350       9.85413361       2.17100000      -0.21970199      -0.63087344       0.18644528
Fe       9.50014330      12.06347042       6.58418289       2.32100000      -0.38277872       0.13848162       0.10588315
Fe      13.90415326      10.09800729       5.93360486       2.80600000       0.04029003      -0.23071731      -0.16214552
Fe       9.63451948       9.04007073      12.14424234       2.58300000       0.14912350       0.23660145       0.07701371
Fe       8.69318689      13.39031651       8.93199063       2.62200000       0.45302017      -0.16180157      -0.09266106
Fe       9.72801534      11.30521385      10.79170282       2.13800000      -0.23980975       0.16339549       0.23275031
Fe       6.82242923      13.46090973      12.80449426       2.64100000      -0.08211497      -0.24926368       0.18906134
Fe       7.87455984       7.50714154      11.49008273       2.56900000       0.53828991      -0.01638025      -0.00410202
Fe      12.78244357       6.92532902      13.40023086       2.82700000       0.09863431      -0.20230360       0.04710599
Fe      15.40103457      12.55888235      11.89236329       2.83800000       0.16802833      -0.10774261       0.17411694
Fe      11.46641626       5.00000000      11.05236505       2.87500000      -0.09674085      -0.10917682       0.07716607
Fe      14.79031600      13.80575057       8.87286423       2.85000000       0.27780193       0.10386155      -0.22896819
Fe      12.73529984      12.63203383       8.62632820       1.98400000      -0.13151390       0.18412181       0.08461598
Fe      10.89256810      13.55611110       5.35168570       2.87000000       0.02612543      -0.09188668      -0.24830913
Fe       7.13440393      15.03764710       8.26914618       2.84500000       0.19270359      -0.04909148      -0.10622699
Fe      12.38980001       8.00957342       8.41326649       2.38200000       0.18605111      -0.35547454       0.45313894
Fe      11.12981321      10.66965330      13.30356466       2.47000000      -0.36956912      -0.21891495      -0.22092975
Fe       9.02779413      13.54717851      11.56182023       2.34900000      -0.35494738       0.53253940      -0.31302808
Fe      13.01551496       6.93056270      10.91303611       2.66400000      -0.09511696       0.35827030       0.22898659
Fe       7.67229738       9.96670977      11.12348719       2.18700000      -0.25708340      -0.19644889       0.01518702
Fe       7.18315949      12.61962454       6.89008509       2.76600000      -0.34192694       0.13178912       0.13273405
Fe      10.30250893      12.23742879      14.97007399       2.70900000      -0.31468221       0.02644183      -0.09245949
Fe       8.69652996      11.54651890      12.94555124       2.45300000       0.26955740      -0.11588621      -0.31894976
Fe       7.40031755      11.96453447      14.72339030       2.86400000       0.11824465      -0.07181978       0.11300957
Fe       8.93230591       8.87283050       9.46391499       2.30000000       0.49808640       0.18418227       0.32267089
Fe      11.14161646      16.45351539      10.38539486       2.79900000       0.02035832      -0.03536856      -0.22269959
Fe      14.95614181       9.36297374       8.30837656       2.80000000       0.05564134      -0.03119695      -0.13361730
Fe      13.45044940      13.41196815      10.83562747       2.26900000       0.01204426      -0.44466208       0.09775582
Fe       8.86257185      15.60683639      10.25777880       2.60400000       0.34508870       0.11753628       0.16481804
Fe      11.37356583      10.21022322      15.89759997       2.85600000       0.00021630      -0.06591907       0.09741568
Fe       7.33269995       9.35781265      13.43810660       2.62200000       0.01933929      -0.10818596       0.04363331
Fe      12.03969176      11.64478281       6.25677465       2.57800000      -0.29867015      -0.00479189       0.40575284
Fe       7.90490918      10.31437756       6.08685802       2.79900000      -0.01947436      -0.19849536      -0.14838888
Fe      11.29271962      12.92812474      12.54190074       2.57600000       0.21721457       0.14048729      -0.14960289
Fe       7.92397060      15.64827764      12.52238749       2.85900000       0.14750692      -0.00678773      -0.07065217
Fe      10.47177829      11.63177852       8.68325420       2.15300000       0.65327932       0.21426838      -0.20939258
Fe      10.04948153       9.71706362       7.37444826       2.42600000       0.35252653       0.23092268       0.33554775
Fe      12.13834948       5.66182190       8.88390900       2.66000000      -0.10686202       0.07872594      -0.16772875
Fe      10.12338206      15.79332026       8.24740973       2.80500000      -0.37080415      -0.05720162       0.33735691
Fe       9.85919147       5.06848256       8.88383564       2.86800000      -0.03952831       0.03844500       0.23075773
Fe      12.70470228      11.83868010      14.72638244       2.66200000       0.33262540       0.56532680      -0.21281130
Fe      14.59614832      11.91623086       7.28862546       2.69500000       0.06507784      -0.28637747      -0.26643576
Fe      10.98156392       8.31652485      14.33830958       2.63000000      -0.32965747       0.16121833      -0.05093933
Fe       5.96415413      12.87308007       8.88716715       2.71400000       0.12189836      -0.08705150      -0.38963562
Fe      11.83457920       8.79884017       6.04858734       2.59500000       0.08511343       0.20241180       0.03422539
Fe      15.53300890       7.84144053      10.53452351       2.86300000       0.03789610       0.23903485      -0.01331146
Fe      11.03070094      13.82571209       7.62088938       2.06100000      -0.20931056      -0.20773888      -0.36087728
Fe      13.63592000      13.50402295      13.29294572       2.74600000       0.20357053       0.04080269       0.30759680
Fe       8.96799351      13.92630791      13.91650796       2.67100000       0.24919167      -0.15317614       0.43992722
Fe       6.74650926      14.49426424      10.62416361       2.58900000       0.39735758       0.16246519      -0.19251034
Fe      14.40246669       6.75265710       8.83211061       2.79900000      -0.41345174       0.23833039      -0.08853261
Fe      11.57441018      14.31308536      14.40404374       2.82700000       0.01790427      -0.05402752      -0.05227887
Fe       5.00000000      12.90071065      11.17886405       2.85100000      -0.27029354       0.10214739      -0.02728116
Fe      15.65875322      10.16144686      11.45904266       2.74200000       0.41442292      -0.02500991       0.11731082
Fe      12.69089691      15.09195002       9.02391043       2.77700000      -0.05320046       0.18507515      -0.01614592
Fe      13.27295767      13.85754139       6.62459808       2.91500000      -0.12809968      -0.01723509       0.29446058
Fe      10.07862664       7.21210660       7.76173906       2.52200000       0.02171351       0.32885833       0.20474136
Fe       5.71038869       8.71701141      11.72335922       2.83200000      -0.21410735       0.09608703       0.05409843
89
Lattice="20.52288232999999 0.0 0.0 0.0 20.5323546 0.0 0.0 0.0 21.411692109999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="1.682909069788828 0.5106945448148911 0.5611793224967191 0.5106945448148911 6.079872939886268 -0.27737055609832173 0.5611793224967191 -0.27737055609832173 5.060672343660551" energy=-650.5000961 stress="-5.356353281272397e-05 -1.6254356518444585e-05 -1.7861183110830224e-05 -1.6254356518444585e-05 -0.00019350984527860112 8.828134062359176e-06 -1.7861183110830224e-05 8.828134062359176e-06 -0.00016107078748355683" free_energy=-650.76212777 "energy_our GAP"=-653.7931246009431 "binding_energy_our GAP"=-3.865218925921062 "energy_GAP Dragoni"=-307934.7750632393 "binding_energy_GAP Dragoni"=0.8454529535392794 "energy_EAM Mendelev"=-306.5795947914463 "binding_energy_EAM Mendelev"=-3.444714548218498 energy_Finnis-Sinclair=-317.2103488946672 binding_energy_Finnis-Sinclair=-3.564161223535587 pbc="T T T"
Fe       7.35220762      14.90031296      12.64726062       2.85200000      -0.14585496       0.18903465      -0.00669909
Fe      13.02145421       6.21009524      11.28510430       2.80700000       0.23650108      -0.41694462       0.07271905
Fe       6.97286168      13.98661106      10.48348187       2.62700000      -0.07300591       0.15105983      -0.10815499
Fe       8.38464529      13.83651200      14.53005250       2.62700000      -0.36830296      -0.25734235      -0.10020637
Fe      14.25804736      13.42254502      14.02869506       2.79100000       0.10358009      -0.21217728       0.09662481
Fe       5.16027116       8.04943391      10.34869375       2.86200000       0.12680613      -0.15361924       0.03552478
Fe       8.07210480       9.75469717       6.36009429       2.65100000      -0.06346440      -0.23405843      -0.00197310
Fe       9.44500554      10.81137622      10.20470970       1.99000000      -0.11733765       0.07611860      -0.00819105
Fe      11.31103738       9.23571933       8.71051547       2.46000000      -0.17235763      -0.15582964       0.33297422
Fe      10.54254134      14.77594476      15.29816074       2.86800000      -0.06392700      -0.21288295       0.13290097
Fe       9.83512389       9.23084517      13.76024538       2.11200000       0.14841991      -0.18002954      -0.01954322
Fe      11.28806781      10.84101737      14.92820858       2.57400000      -0.22603317       0.04718561      -0.31079530
Fe       7.17901608      11.56909481      10.65153278       2.26700000      -0.24352810      -0.27924425      -0.00476383
Fe      15.23304777      12.14494401      12.22986960       2.82000000       0.22471899      -0.22541979       0.21513639
Fe       9.65703958       9.48703530      16.12629265       2.86000000       0.19429944       0.14617136       0.01247848
Fe       6.06251194      10.42021025      14.15597280       2.77900000      -0.10852149       0.25901405       0.34131130
Fe       5.00000000      12.60009496      10.77572606       2.85400000      -0.20229480       0.01195772       0.03072162
Fe      13.32989502       7.34462698       8.87272187       2.72800000      -0.22614816      -0.01489964      -0.33375978
Fe      12.11181962      14.58627358      13.32496118       2.65900000       0.16168908       0.00283119       0.13691877
Fe      10.44454929      12.87563160      13.74983179       2.18000000       0.06866940       0.38432998       0.33339004
Fe       9.05732146       5.51021092      13.01610718       2.78500000       0.23359066      -0.35728326       0.03198673
Fe      10.18165385      11.08275842      12.42642122       1.71000000       0.31727310       0.00133358      -0.04341360
Fe      12.60996306      12.06794523      12.85935136       2.47700000      -0.00770285      -0.10197263       0.08916432
Fe      14.13219236      10.07338153      11.78972333       2.54200000      -0.19904244       0.08669292      -0.21273734
Fe      11.80132524       8.15222443      14.82445616       2.87400000       0.06825004       0.07252655       0.09023433
Fe       9.99825071       8.82225723      11.05765983       2.41500000       0.08465518      -0.11210249       0.26999695
Fe       9.18604145      15.00740805      10.64801058       2.71600000      -0.28941993      -0.01766759      -0.02966960
Fe       7.82048298      10.16595742      12.45040713       2.47200000       0.28043121       0.01012190      -0.08815492
Fe       6.22451494      12.53353138       8.61216665       2.66700000       0.02903768       0.31743414      -0.15604915
Fe      11.52288199      12.20492881       8.92348263       2.46200000       0.00352730      -0.09657399       0.04679392
Fe       6.79318713       6.33270018      11.67821579       2.80300000      -0.21478156      -0.02992466      -0.33163095
Fe       6.62498121      12.46488516      15.30416301       2.81300000      -0.24614678       0.13309769       0.12868287
Fe       6.50095090      12.56760620      12.85046112       2.65300000       0.08333250      -0.06435510       0.25824911
Fe      13.83129875      14.12514053      11.73734495       2.63100000      -0.42919416       0.43707256       0.18596488
Fe      11.12384635       6.78645187       9.78756913       2.43100000      -0.32691205       0.35743766      -0.16334376
Fe      12.25501080      13.04105182      15.30122235       2.78600000       0.17110127      -0.28509422       0.17577228
Fe       6.43849044       8.54439507       7.91949042       2.74500000      -0.03296390      -0.24891516       0.11775017
Fe      10.88766396       5.00000000      11.46118808       2.81700000       0.07711475       0.02990401       0.05452874
Fe      12.92015590      14.24155205       9.50271755       2.69800000       0.07509714       0.08971764      -0.24849242
Fe      11.74475871       5.49201283      13.71238306       2.96500000       0.06764534       0.29337425       0.20858464
Fe       7.88910412      12.16439220       6.82023353       2.68600000       0.19746157       0.31665129      -0.19920149
Fe      11.07639927       7.13996678       7.40125939       2.69900000      -0.10843638      -0.46546856      -0.08045177
Fe      14.38918300      10.50520333       6.73260652       2.86200000       0.04743999       0.15678661      -0.08343919
Fe      14.15870356      12.39493307       8.26396126       2.68300000      -0.32886918      -0.22994611      -0.10454360
Fe      11.73242307      10.68383433      10.74657494       1.65800000      -0.06433300       0.08333438       0.26845545
Fe      15.52288233      10.87329513       9.83797310       2.88800000       0.26941378      -0.04619079       0.11337625
Fe      12.91117806       8.65639269       6.91545726       2.60300000       0.18080128       0.20161712      -0.15380776
Fe       9.78276571      15.09238934      12.98123122       2.65400000       0.16475225       0.20535533      -0.58180460
Fe       9.62756153       7.06263141      14.78199522       2.81000000      -0.14422633      -0.37908417       0.09062713
Fe      12.29804799       9.88177402       5.00000000       2.88200000      -0.12286338      -0.02348420      -0.27685647
Fe      13.43257613      12.10609448      10.55400198       2.13600000       0.23827230       0.30277965      -0.25007112
Fe       7.85705765      14.39438686       8.04320470       2.86800000      -0.07925209       0.39692082      -0.28800988
Fe       5.35267263      10.42914578      11.75955008       2.65900000       0.01137247      -0.25716671       0.05468144
Fe       9.02786671       6.48743690      10.74111325       2.42000000      -0.15714173       0.19465938      -0.39766652
Fe      11.06173649      13.23958490      11.16283814       2.66300000       0.05377998      -0.18460581       0.16721677
Fe       7.08970376       6.49210930      14.11045693       2.86400000       0.04964361      -0.13753717       0.23287611
Fe       9.28301557       5.86203811       8.39293471       2.81000000      -0.16137359       0.02588814       0.01189480
Fe       8.56857571      11.28919750      14.37056012       2.42000000       0.12839933       0.23234428       0.06383190
Fe       8.70979096      12.92908385      12.00820741       2.50100000       0.06120146      -0.12954576      -0.01703685
Fe       7.34635996       8.80808449      10.49208960       2.60000000       0.44934918       0.03008182       0.00555069
Fe       9.80504589      10.86467483       7.79265771       2.31800000      -0.10192333       0.10105718      -0.06588548
Fe       7.65013407      10.48201346       8.63614114       2.25500000      -0.26311885       0.31854608      -0.28571310
Fe      10.12333342      13.10786019       6.91051044       2.63700000       0.01304850      -0.00220636      -0.00976186
Fe      12.01365708       9.61539635      12.90176024       2.20900000       0.19882982      -0.53107561       0.14826597
Fe      12.47479545       8.48671762      10.81704298       2.18800000       0.26082502      -0.28693423       0.24761513
Fe       9.69858496      12.35368694      16.10691264       2.92300000       0.03655849       0.04607282       0.16331570
Fe      10.56121219      14.55206171       8.74586694       2.74900000       0.43798525       0.29484899       0.26733337
Fe       8.29090817       7.31136145       6.68327515       2.83000000       0.19568177       0.00571367       0.04090892
Fe      11.56528290      15.53235460      11.11410130       2.78600000       0.01516699       0.28392023      -0.14825681
Fe      13.76203853      10.66954079      14.32618541       2.94200000      -0.16251622       0.34035427      -0.34021560
Fe       5.86820255      10.75641602       6.95615043       2.85300000      -0.18999983      -0.00815055      -0.20461265
Fe       7.66323207       8.74583345      14.79766131       2.59600000      -0.06500295       0.21092621      -0.30829227
Fe       8.88357655      12.85154129       9.22449009       2.47000000       0.22319963      -0.41052855       0.34015697
Fe       7.53596693      10.58228944      16.41169211       2.81000000       0.10431737       0.00889448       0.00397106
Fe       5.35225838      10.31978190       9.37327526       2.67900000      -0.07094094       0.00062742       0.05523977
Fe      15.44146719      13.38456693      10.10254856       2.84500000       0.02529382      -0.08114629      -0.15836444
Fe      11.00629502       7.21714469      12.55756176       2.43100000      -0.37965873       0.29791951      -0.49237869
Fe      14.85573148       8.19918555      10.50767888       2.81900000       0.07012086       0.10482357       0.29266949
Fe       7.14260692       6.71386858       9.21613757       2.72500000      -0.23968556      -0.10912896      -0.30989258
Fe      12.08258317      11.21901496       6.84341413       2.46100000       0.17412424      -0.16051400       0.18219610
Fe      10.42237842       9.08396346       6.26635677       2.50400000       0.11326763      -0.06082105       0.01315158
Fe      13.47702004      10.06436791       9.06418002       2.44800000      -0.01081812       0.25835722       0.02124958
Fe      15.25751193       8.77373078       8.17987994       2.83700000      -0.08000631      -0.07728371       0.01405501
Fe       9.99161057      11.26640287       5.37729113       2.88000000       0.06229487      -0.20422715      -0.13822210
Fe       9.04323906       8.37678670       8.59578317       2.59100000       0.31299707       0.06864039       0.44971576
Fe      12.44593351      13.66869136       7.13653791       2.86800000      -0.09346230       0.11744958      -0.04652231
Fe       6.02660088       8.34239315      12.71934153       2.69500000       0.00649874      -0.08218854       0.22639739
Fe       8.44605086       7.80098404      12.62094510       2.27100000      -0.33385431      -0.24005748       0.11534477
Fe      13.50736851       7.72285692      13.02091846       2.86200000       0.05658547       0.06264225       0.12007913
90
Lattice="20.72722643 0.0 0.0 0.0 21.27175863 0.0 0.0 0.0 20.95722845999999" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="3.9359172391734605 -1.8201201027422982 -1.9081372790872622 -1.8201201027422982 4.270818167042366 -0.7162830385627874 -1.9081372790872622 -0.7162830385627874 8.49471639961617" energy=-657.01550751 stress="-0.0001270431657518292 5.874966516051163e-05 6.159067528443117e-05 5.874966516051163e-05 -0.0001378530663427841 2.3120116421062185e-05 6.159067528443117e-05 2.3120116421062185e-05 -0.0002741916554622091" free_energy=-657.27574883 "energy_our GAP"=-660.0808212877088 "binding_energy_our GAP"=-3.85346010950673 "energy_GAP Dragoni"=-311393.6539612576 "binding_energy_GAP Dragoni"=0.8572573405072035 "energy_EAM Mendelev"=-309.3528043181188 "binding_energy_EAM Mendelev"=-3.437253381312431 energy_Finnis-Sinclair=-320.0488215083126 binding_energy_Finnis-Sinclair=-3.556098016759029 pbc="T T T"
Fe       8.82782515      11.68269228       5.13744345       2.75600000       0.08267598      -0.01607612      -0.18246255
Fe      15.01667715       9.60319671       8.60288905       2.76300000       0.36241329       0.10726073      -0.26294988
Fe      13.37449354      11.56018805       9.03218609       2.15000000       0.35895899      -0.43239813      -0.22118972
Fe       5.00000000       9.33466347       9.84863336       2.89000000       0.06633147       0.16568818      -0.24832926
Fe       9.17139493      14.24152019       5.85668122       2.81600000      -0.07437040      -0.30291598      -0.18886385
Fe      11.02200751      13.57755745      14.61616379       2.68900000       0.05938168      -0.17994392       0.16323131
Fe       6.52708911       8.51403158       8.18640045       2.58400000       0.25358345      -0.18703734      -0.12454273
Fe      13.71546241      13.33480613       5.74664828       2.87300000       0.04358922      -0.05269116      -0.26645040
Fe       8.86072099       8.94213924      14.18794135       2.63900000      -0.25203474      -0.11709258       0.02480980
Fe      14.20330384      11.77909643      12.84689635       2.53200000      -0.11022251       0.10173481      -0.10265520
Fe      12.43064685       7.30039944      11.04700051       2.51600000      -0.27275384       0.11562617       0.08510016
Fe       7.82243079       6.49968716       8.89038210       2.78400000      -0.38325280      -0.16481096      -0.11608233
Fe       5.88179245      10.74253128       7.79069523       2.77000000      -0.10938491       0.23792424      -0.08255243
Fe       8.56553310       6.79717463      12.60573958       2.82000000      -0.28100477       0.17589363      -0.03193787
Fe      11.40441088       7.97242129       8.93480113       2.11700000       0.43233197       0.14880166       0.08739663
Fe      10.44439439       8.74077932       7.03626965       2.19700000      -0.41435912      -0.25677892      -0.48939776
Fe       9.75505829      12.63291105       7.46307875       2.64000000       0.14169775       0.01349320       0.15509579
Fe       8.40686726      15.94456116       9.83512776       2.86300000      -0.13095577       0.12839074      -0.10200828
Fe      12.29488823       6.99905374       6.89901290       2.81700000       0.05285106      -0.06049129      -0.24177910
Fe       9.97761458       6.37124188       7.86010740       2.61400000      -0.18730980       0.09547913       0.00734695
Fe      10.66597132       8.18610978      12.61225682       2.26600000      -0.02494186      -0.33484960       0.45495092
Fe      13.11456552      10.91793495       5.20847689       2.82900000       0.39640013      -0.07647186      -0.32905324
Fe      13.52831818      13.03599066      14.68943979       2.79900000       0.09834570       0.38807860       0.02275718
Fe      10.68598951      15.37480512      10.62621537       2.58700000       0.27300299      -0.35035707       0.16170365
Fe      13.39451547      15.12055466      10.32981111       2.41900000      -0.25477551       0.19595725       0.39660501
Fe      12.87433133       9.51776964       7.30992460       2.42600000      -0.93496065       0.66537030       0.64436603
Fe      13.04075082       7.64693954      13.46148919       2.96500000      -0.19546843       0.38421517      -0.18799547
Fe       8.45047422       9.29065069      11.70661463       2.38200000       0.00364571      -0.33304317      -0.43978439
Fe      11.30501055       9.37372946      14.63350919       2.72200000       0.14552735       0.26905577      -0.06396940
Fe       8.97407114       8.70767947       8.96962710       2.40600000       0.07861128       0.11048922       0.14084337
Fe       9.72530928      11.17829539      15.04822540       2.74700000      -0.10948777       0.20756998       0.17416397
Fe      11.62994088      13.39540615       9.42010215       2.74500000      -0.12405634       0.01253123      -0.23278462
Fe       9.21698593       9.09980486       5.00000000       2.78000000      -0.06926779       0.32311704      -0.31257745
Fe      12.72415476       9.62814727      12.34268705       2.40800000      -0.14169277      -0.19376664       0.00870188
Fe      10.38617449      15.19440448      13.03817302       2.76900000       0.05655726       0.26384638       0.39055590
Fe      13.51627958      10.30462403      14.73486131       2.78000000       0.10850014       0.03469790      -0.05146136
Fe       9.46976059       5.00000000       9.91017956       2.82800000       0.06062670      -0.65600118       0.18436960
Fe       7.14139677      12.53794192       6.35323654       2.81100000      -0.00088865      -0.07384510       0.06726646
Fe      14.65215794      11.44926201       6.99926607       2.72100000       0.00863604      -0.00668022      -0.26427305
Fe       7.31411556      10.17439157       9.77713818       2.27700000      -0.19370864       0.20661504      -0.46989688
Fe       6.89143082       7.86413473      10.69024515       2.72100000       0.10702169      -0.01344136      -0.02199893
Fe      12.35230033      13.78993064      12.29193715       2.48600000       0.24203833       0.05297827      -0.12542426
Fe       8.80185360      12.95903076      13.64815149       2.66600000      -0.25121981      -0.03201034       0.11442184
Fe       7.51549149      12.27673299       8.68481151       2.25700000      -0.35587309      -0.16843176       0.32319117
Fe      12.39837319      16.27175863      12.12379850       2.85300000       0.07106134       0.29879890       0.11919652
Fe      11.90410591      11.69847517      15.95722846       2.84600000      -0.08454550      -0.22716911      -0.22335124
Fe      15.58289510      14.49106995       9.80547031       2.84700000       0.29759704       0.29004569       0.04887682
Fe      11.16219639      12.95195733       5.15470954       2.81100000      -0.12966340      -0.01588696      -0.34291491
Fe       9.93826038      10.68451008      12.69033232       2.37700000       0.38280655       0.33329746      -0.23933638
Fe       6.75189881       8.30845873      13.17224749       2.83900000      -0.07350304       0.00503967       0.16359719
Fe      12.21081302      12.11005465       7.18075423       2.14200000       0.27217849       0.45131303      -0.36580608
Fe      13.90053636      13.83403870       8.19331232       2.70200000      -0.02000214      -0.09883819       0.00544753
Fe      10.82981147       5.76898869      12.10746433       2.93100000       0.06231721       0.03808760      -0.05876075
Fe      12.76984169      15.25918950      14.27733827       2.86300000      -0.09590370      -0.01889714      -0.29637902
Fe      13.81853332       7.45718323       8.69419696       2.81100000       0.09961681      -0.15571891       0.09855516
Fe      14.46755930       8.73076633       6.09916017       2.95700000       0.29545120      -0.17745421      -0.18201479
Fe       8.21813711       7.74319475       6.69351131       2.66000000      -0.13826503       0.13659664       0.12481427
Fe       8.49679271      10.40027018       7.30165496       2.58900000       0.35779623       0.06099597       0.22838707
Fe       8.33823906      14.59575199      11.88805939       2.67800000      -0.23355910       0.10753391      -0.10997224
Fe      12.08466960      11.56000069      11.03912424       2.43700000      -0.14450558      -0.47598658       0.11084818
Fe      10.10312521       6.94699327      14.46160785       2.87400000       0.38460229      -0.20292215      -0.04474281
Fe       9.14866271      13.65103668       9.73533321       2.28600000      -0.21268677       0.21078929       0.07670939
Fe      10.84620845      10.70449384       5.84630764       2.29000000      -0.43161093      -0.01800880       0.39612911
Fe      10.20465113       6.87053859       5.46338465       2.87600000       0.11902805      -0.07019547      -0.11724470
Fe      14.14528644      12.94945789      10.78643968       2.20400000       0.06115673       0.25086191      -0.30449857
Fe       6.01477486      10.17186101      11.84539244       2.62500000       0.06391372       0.08083846       0.09589305
Fe      14.52680169      14.65629613      12.51343667       2.97500000      -0.11168247      -0.26238449       0.26178727
Fe       7.80177386      12.06654137      11.42679335       2.44600000       1.05532506      -0.53809685      -0.62904950
Fe       7.47637291      10.88509930      13.58425097       2.73200000       0.09526963      -0.08603652       0.20606432
Fe      10.69196506       9.45446853      10.71124083       2.04800000       0.39062738      -0.17313627      -0.20699405
Fe      12.09857848      15.96805671       8.69171026       2.83800000      -0.07684737      -0.01202039      -0.43778649
Fe      10.21300352      12.98021581      11.79312055       2.35800000       0.19137666       0.15321236      -0.12149907
Fe      11.87015195      11.65677161      13.50489263       2.36000000      -0.49753358       0.16343234       0.52549338
Fe      11.72215661       5.61332172       9.40088603       2.87900000       0.10623992       0.22098334       0.22690534
Fe      14.64382336       8.20691313      10.99591218       2.80400000       0.01771664      -0.34167607       0.32342140
Fe       6.74241143      14.10743299      10.12318433       2.79800000      -0.38367493       0.00961697       0.42070945
Fe      14.79601177      10.60103945      10.86130541       2.56600000       0.01137629       0.21914668       0.09114707
Fe      15.72722643      12.16551163       9.06470456       2.84400000       0.20814944      -0.23764117       0.05293856
Fe       9.72175464       7.13151445      10.50255601       2.25200000       0.01428983       0.17656067       0.56521683
Fe      11.93738393       8.63325076       5.11155399       2.85300000       0.23817077      -0.07902315      -0.13527766
Fe       6.23992643      13.04722909      12.56255686       2.93300000      -0.30614649       0.12511756       0.25454473
Fe       9.92877644      15.17512123       8.05540587       2.57700000       0.62136610       0.16362537       0.37835980
Fe       9.53121108      11.33001838       9.89921436       2.09100000      -0.43378090       0.06728464       0.71306566
Fe      15.02955730       9.46525381      13.04233500       2.78000000       0.05158501      -0.46664174       0.12448421
Fe      12.93177905       9.45096595       9.86666872       2.13700000      -0.22995943      -0.10078637       0.07795804
Fe       6.90328692       9.70570321       5.76478573       2.84200000       0.07720188       0.24340947       0.08229909
Fe      11.02805056      10.63785877       8.52090820       2.08100000       0.43134308      -0.77917040      -0.28841617
Fe       7.67305703      14.45922219       7.85275626       2.72300000      -0.07177755       0.22759890      -0.35426859
Fe      11.85167718      14.43156420       6.84926580       2.58800000      -0.55439974       0.24630263       0.16473589
Fe       5.60800305      11.88996339      10.18468058       2.82400000      -0.30825395      -0.13847844       0.07427053
91
Lattice="20.540178410000003 0.0 0.0 0.0 20.56298501 0.0 0.0 0.0 21.156090829999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="-0.8590534684955625 1.9340603643720067 -1.4908900482185783 1.9340603643720067 -1.8985351642326216 2.992463958463237 -1.4908900482185783 2.992463958463237 1.5625393612048994" energy=-664.8261862 stress="2.6929240783988355e-05 -6.06280972640192e-05 4.6735783700682995e-05 -6.06280972640192e-05 5.951446848125174e-05 -9.380648053955177e-05 4.6735783700682995e-05 -9.380648053955177e-05 -4.898181572566859e-05" free_energy=-665.05516245 "energy_our GAP"=-667.5765810504004 "binding_energy_our GAP"=-3.8552351470347563 "energy_GAP Dragoni"=-314854.3586740176 "binding_energy_GAP Dragoni"=0.8487383921383298 "energy_EAM Mendelev"=-312.3362404981724 "binding_energy_EAM Mendelev"=-3.4322663791007955 energy_Finnis-Sinclair=-322.6803173070177 binding_energy_Finnis-Sinclair=-3.54593755282437 pbc="T T T"
Fe      11.45651938      13.48562876      11.99752732       2.33100000      -0.12932080      -0.07168257      -0.06580288
Fe       9.53096036      12.29867905       8.49234145       2.45200000      -0.08040775       0.00090246       0.26499958
Fe       8.08235950       9.99299270       7.71855495       2.59300000      -0.34816060      -0.02313123      -0.00334259
Fe      11.98265655       7.24178899      11.50534254       2.25500000       0.09433561       0.01340833      -0.28749289
Fe      12.59139967      11.62924384      15.12181316       2.82900000       0.00867194      -0.06463233       0.21313490
Fe       9.83258024      14.81809144       8.64821501       2.75200000      -0.06158681       0.31460682      -0.07846502
Fe      11.12019688       8.36434075      13.49088480       2.47200000      -0.18578050       0.19422712      -0.11434548
Fe       8.74311201       8.77549830      14.17961561       2.14800000      -0.04864904      -0.36107873       0.32852554
Fe       9.46508672       9.83686317      12.38645761       2.01500000      -0.22639382       0.82784861      -0.21794348
Fe      15.54017841       8.39809652       8.97012299       2.85200000       0.10059709      -0.09036259       0.18241263
Fe      10.32436954       6.39024290       5.97338132       2.86900000      -0.22902562      -0.09735146      -0.30137103
Fe      13.04980352      11.70716912       6.55022691       2.69900000       0.13826038      -0.03026851      -0.17483168
Fe      11.92393680       6.86053166      15.35388476       2.86100000       0.15691218       0.04760319       0.03821686
Fe      10.95743729      13.18450157      14.35622363       2.71900000       0.58722660       0.16163951       0.21452308
Fe       6.33992107      13.90630825      10.47596475       2.72000000       0.18056096      -0.17258606       0.24182888
Fe      11.53439472       5.68425492      13.22211062       2.70100000      -0.65289015      -0.05507551       0.27741854
Fe       9.40126786      12.19070654      12.78715381       2.36300000      -0.19227758      -0.34985941      -0.51628916
Fe       8.97582670       5.00000000      12.64941849       2.82000000      -0.08416433      -0.06154747       0.00933689
Fe       8.56354282      10.54480619       5.16295535       2.88300000      -0.04423769      -0.07922485       0.03448483
Fe      14.35397111      10.78003145      13.37303011       2.79900000       0.12958333      -0.11089872      -0.08577082
Fe       9.24240325      13.75433770       6.51397658       2.87500000       0.07904328      -0.10609623      -0.10397371
Fe      15.05731710       9.94349628      10.83234274       2.75700000      -0.34811483      -0.42089847      -0.08042230
Fe      10.32118663      11.42469462       6.46710198       2.56400000       0.05370402      -0.75314130       0.22606219
Fe      14.27122210       9.59204137       6.10301562       2.89600000      -0.03845646      -0.18701564      -0.26698340
Fe       7.57088935      14.20937042       8.39521644       2.68700000       0.36486798       0.11607027      -0.04369682
Fe      11.71894103      11.05952495      12.91075775       2.48700000      -0.12590444      -0.25873588      -0.12732237
Fe       7.03218658      11.58816065      11.55711384       2.39900000       0.14806542       0.34632889       0.40419999
Fe       9.41313098       7.24064017      12.08523948       2.60700000      -0.20466554       0.35921930       0.04088067
Fe       7.11281662       6.33444689      11.61327253       2.66800000      -0.33020121       0.02815176      -0.30973864
Fe       6.29557551      10.15856016       5.85437481       2.81000000       0.03229177      -0.18932347      -0.03918047
Fe       5.53869830       7.74255475      10.45763784       2.74800000      -0.17895116      -0.05874090       0.00528720
Fe       6.33734198       8.97967482      14.62185116       2.85400000      -0.22532329       0.17145927       0.03297993
Fe      11.54913931      13.38606948       7.26384181       2.72100000       0.11085554       0.52137598       0.20015543
Fe      11.83695402      11.30779887       8.66881274       2.31900000       0.03130792      -0.18367541       0.17408395
Fe      10.53643042      15.41060758      10.91467567       2.81100000      -0.07418977       0.01968255      -0.06355734
Fe       7.64483937       8.19937199       5.90567824       2.81700000       0.18221236       0.02981585      -0.10358934
Fe       5.25187538       7.63738111      12.87342029       2.80400000      -0.06411195      -0.14687077       0.12215878
Fe       7.25494189       8.85776279      12.17109960       2.48600000       0.21395049       0.07650130      -0.31321916
Fe      11.08826207       9.36717061      10.88241434       2.23600000       0.12158287       0.28369094       0.31177648
Fe      10.64681087      11.63997605      10.70980839       1.96000000      -0.49704503      -0.47213088       0.07039182
Fe       9.48470595      14.63143352      12.98403448       2.81400000      -0.24955593       0.28385325      -0.04758195
Fe       6.69728534       6.27361610       8.91556423       2.79700000      -0.15464254      -0.08325889       0.06745178
Fe      12.53857571       6.05406379       9.44157107       2.43900000      -0.00369589       0.17120009      -0.19637774
Fe      14.42516386       7.41354414      11.06586480       2.67900000       0.06961391       0.11195259       0.06194964
Fe      12.21761920       9.54365052       7.21993665       2.12300000      -0.09872358       0.14528693      -0.27471758
Fe       8.20237362      10.19855565      16.03935386       2.91000000      -0.05925588      -0.02339746       0.21540175
Fe       7.45938364      12.16414434       6.73078442       2.69500000      -0.00020552      -0.03533487      -0.07439228
Fe      13.12996066      11.43475164      10.80777002       2.57600000      -0.14323677      -0.04440690       0.04832239
Fe      11.61394517      13.57485266       9.63705164       2.29600000      -0.05137681       0.03956705       0.16776430
Fe      11.37644174       7.45901167       7.75500225       2.18700000      -0.18444871      -0.07497936      -0.02592030
Fe      13.36944734       5.27003519      11.61358040       2.90700000       0.16715055      -0.07265174      -0.05715595
Fe      13.74150448      12.77890133       8.69027546       2.81800000       0.10814230       0.24951298      -0.00661417
Fe       8.73132649       7.13050604       7.74944933       2.63100000       0.26848641       0.61181041       0.29747642
Fe      12.56419037       5.56532420       6.99846860       2.94500000       0.04984918      -0.07321392      -0.09929826
Fe      13.87363109       7.59640795       7.45815461       2.61200000      -0.15556428       0.32265477       0.15634085
Fe       5.46150310      10.79010915       7.93870098       2.69400000       0.08415777       0.03853611      -0.09415625
Fe       6.26921527       8.42411079       7.92208810       2.72200000       0.02321255      -0.27312720      -0.01064940
Fe       5.40256941      13.16866688       8.08369115       2.89300000       0.17888137       0.00938817       0.16955610
Fe       8.71063756      10.47797987      10.24845711       2.23300000      -0.23238318       0.16026741      -0.08421860
Fe       8.12770291       7.68434699      16.15609083       2.87700000      -0.07398428       0.22627330       0.05423256
Fe       7.37831582      13.62532457      12.75086747       2.83400000      -0.19166465      -0.11851833      -0.05163755
Fe       5.00000000      11.90571246      10.22213721       2.87000000      -0.05075870      -0.19030895      -0.12246358
Fe       8.06971279       8.11121040       9.89362711       2.52800000       0.02203300       0.26598091       0.06688030
Fe      12.32453254       7.79021023       5.49592487       2.85900000       0.12298108      -0.02532997      -0.11257849
Fe       7.24708679      11.98647203       9.14448886       2.25900000      -0.26903614      -0.02184911       0.27566317
Fe      11.85065095      10.16543557       5.00000000       2.85800000      -0.15668670      -0.18887949      -0.29091786
Fe      12.75372180       9.28753949      14.75456741       2.73700000       0.05113634       0.24887139       0.27287398
Fe       8.11066118      15.56298501      10.70623085       2.89600000       0.01376851      -0.18573934       0.15479917
Fe      13.42743778      12.88413327      13.19632712       2.70500000      -0.23376134       0.48808999       0.17593000
Fe       8.93559390      13.40402692      10.64585910       2.59500000       0.18492930      -0.32947524      -0.14939762
Fe       9.65363467       6.51063371      14.52515705       2.68600000       0.26926076       0.02641194       0.46191009
Fe       8.66878680       5.57909539       9.96871859       2.52900000      -0.28692003      -0.06582932       0.34405379
Fe      13.45401835       7.15622316      13.49435654       2.82100000       0.15080376       0.08980196      -0.10704125
Fe      10.31716424       7.27813017       9.79560206       2.23200000       0.41214042       0.35308465      -0.07900783
Fe      10.37022576       5.28381328       8.33006369       2.82200000       0.42570341      -0.25504535      -0.31592971
Fe      10.16399234       9.49279869       8.59262044       2.40900000       0.67049545      -0.06783165       0.28685808
Fe      14.25134902      10.36492431       8.48006338       2.61600000      -0.12978062       0.03685186       0.16833717
Fe       7.51475859      10.94764705      13.83434028       2.63300000       0.20697885      -0.01040323      -0.02718020
Fe       5.22805718      10.01543511      12.28447192       2.86100000       0.39892654      -0.04615714      -0.01250140
Fe      13.62015819      13.95217106      10.90651727       2.82900000       0.08037693      -0.21378542       0.04760635
Fe       6.33948425       9.82845088       9.96058059       2.31700000      -0.15327195       0.41301656      -0.19701143
Fe      12.86858891       8.67091271       9.52403213       2.61900000       0.16971848      -0.06805749      -0.04136093
Fe      14.80107351       6.09658607       9.11632809       2.86300000       0.01557663       0.02334143       0.05337370
Fe       7.31697994       6.86760863      13.94989929       2.70800000      -0.03471105      -0.53088939      -0.42316977
Fe      10.20146341      10.76555873      14.78513669       2.56600000      -0.03667481      -0.21591895      -0.27454519
Fe       8.68460652      12.74477349      15.00049853       2.87800000      -0.13158741       0.17772045      -0.19815778
Fe      10.41567039       8.65781859      15.93200201       2.81600000       0.09911025      -0.21426069       0.07137820
Fe      15.16725050      12.24808458      11.61016732       2.80700000       0.45041680       0.43398477      -0.26848995
Fe      10.00930626       8.83431700       6.13857689       2.54200000      -0.32706933       0.16571240       0.02832940
Fe      13.17640442       9.22785126      12.18960180       2.28000000       0.13257907      -0.51671046      -0.06576769
Fe      10.77172356       5.14152046      10.97462768       2.69000000       0.21839509      -0.31601530      -0.03376812
92
Lattice="21.862445979999997 0.0 0.0 0.0 20.63518356 0.0 0.0 0.0 21.774349370000003" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="8.531307366712008 1.206894115740621 -2.0518563556298495 1.206894115740621 5.820754909693913 -1.0333914756569094 -2.0518563556298495 -1.0333914756569094 5.987911055578313" energy=-671.78918959 stress="-0.00026960167461707104 -3.813960284196902e-05 6.484163396924785e-05 -3.813960284196902e-05 -0.0001839442893960371 3.265666801071824e-05 6.484163396924785e-05 3.265666801071824e-05 -0.00018922666581454588" free_energy=-672.05965823 "energy_our GAP"=-674.9163225553124 "binding_energy_our GAP"=-3.8552757461623957 "energy_GAP Dragoni"=-318313.1489089839 "binding_energy_GAP Dragoni"=0.861214179534727 "energy_EAM Mendelev"=-316.8353933434041 "binding_energy_EAM Mendelev"=-3.443862971123958 energy_Finnis-Sinclair=-328.1126172348836 binding_energy_Finnis-Sinclair=-3.566441491683517 pbc="T T T"
Fe      11.85681475      11.92203948       9.80683898       2.35700000      -0.07093580       0.56389039      -0.83989680
Fe       5.00000000      10.00973445      10.58346048       2.90400000       0.12991450       0.27806759      -0.02182357
Fe       8.00054468      12.76113729       6.87976522       2.82400000      -0.52485616      -0.07187914      -0.10633310
Fe       8.97246671       7.63150147       8.41864945       2.47100000      -0.04995368       0.37533760       0.10247204
Fe      16.04601970      11.32116903      12.01978458       2.65500000      -0.16652238       0.06639948      -0.28541244
Fe       9.02900854      14.59844454       8.39350289       2.83200000      -0.11336795       0.07372310      -0.15161860
Fe      15.20373722       8.33276903       9.07614889       2.76300000       0.18699786      -0.01854930      -0.18607301
Fe       8.26046589      10.27142158       8.08692080       2.45200000       0.19113673      -0.07658435       0.63761720
Fe      10.58598118      12.13851071      12.45048741       2.58400000      -0.17711972      -0.14045563      -0.24437991
Fe       6.58648168       8.74227945       9.16760212       2.46100000       0.07054095      -0.14240866       0.05912985
Fe       6.66920863      13.91853797      12.75339247       2.86400000      -0.07659898       0.00187589       0.11108407
Fe       7.00186653       8.23765206      14.10224543       2.84400000      -0.17781385       0.01547920       0.16344689
Fe      11.36973663       7.63326732       7.07655259       2.55100000       0.07941395       0.21634492      -0.19165838
Fe      15.67434693      12.60708277      10.00489653       2.82500000       0.00846550      -0.12574551       0.07263922
Fe      13.97047911       8.48997978       6.64832929       2.83200000       0.07997800      -0.05453991       0.20221108
Fe      12.30371902       5.83407486      10.44093493       2.71700000       0.10807072      -0.32786360      -0.10803197
Fe      10.54829366       5.31631658      12.59936199       2.81100000      -0.33315587      -0.18734479       0.03995338
Fe      12.33341849      10.96347121      13.56598170       2.34500000       0.29108207      -0.32961934       0.31372014
Fe      14.09527225       9.50197469      14.85380864       2.72100000      -0.01610056      -0.07645432       0.13151712
Fe      14.87350142       7.54609715      13.13547694       2.71500000       0.02076430       0.16524262      -0.09020699
Fe       5.83543387      12.65460628      10.83944095       2.87800000      -0.29179165      -0.08551713      -0.30205642
Fe       9.64798934      11.01047745      10.42093209       2.15500000      -0.05362028       0.48704563       0.01695077
Fe       7.76178089      10.57632638      15.22312176       2.89800000      -0.04116870      -0.02925376       0.33496578
Fe       8.19436629       5.00000000      11.77789555       2.81000000       0.07184290      -0.21072146       0.05051292
Fe       7.28599774      10.63226369      10.46002505       2.33800000      -0.04433690      -0.36960944       0.14281234
Fe       9.84590035      12.18201168       8.32916543       2.24000000      -0.13104430       0.36311292       0.03494477
Fe      12.97821773       9.62466358       8.40345034       2.57300000      -0.39068293       0.13083073       0.19395080
Fe      11.82840203       9.96067263      10.93123607       2.55500000       0.50709928      -0.94208795       0.71826130
Fe       9.84844426       6.14435745      10.42857750       2.15600000      -0.15003352       0.05970671      -0.01716334
Fe       7.70229509      12.68709253       9.27507204       2.42200000       0.04417863      -0.14815874      -0.09042546
Fe      13.86581947      12.23837378       8.49117165       2.58800000       0.06595193       0.17069033       0.09888705
Fe      15.43920197      10.46961037       7.94338459       2.71700000       0.12966736      -0.05806480      -0.15923543
Fe       9.21262018       8.61363877      14.90561431       2.59700000      -0.22910461       0.04167517       0.03296776
Fe      16.23249034       9.56788894      13.68037084       2.85400000      -0.05972838       0.12324277       0.19278149
Fe      10.27230978      15.63518356      10.24248466       2.90900000      -0.11510532       0.14909294       0.03932702
Fe      13.25082200       6.93665272       8.48587258       2.72400000       0.28208237       0.05038350      -0.02381128
Fe      13.79341674      10.95794742       6.25297375       2.80900000       0.01245238      -0.07211352       0.00187853
Fe      11.88016607      11.95945006       7.26143638       2.25600000       0.49446572      -0.40255600       0.03144818
Fe      14.92146343       6.36105623      10.88736528       2.88800000       0.05784783      -0.20281609      -0.10769174
Fe      11.54593404      14.08040135       8.68830868       2.75800000       0.27326000      -0.02523450       0.10029760
Fe      13.46150011       8.04532257      10.82807578       2.44000000      -0.21798985       0.62082500      -0.54284255
Fe      11.24375243       7.95412405       9.43916725       2.37200000       0.57375003      -0.14831175       0.06638153
Fe       5.20974012       7.27175967      10.50462482       2.85100000      -0.08466737      -0.11875785      -0.03257707
Fe      14.63110558      11.73852440      13.94969444       2.77600000       0.15263339       0.14946755       0.07741004
Fe      13.60492439      14.05925017      10.02538410       2.78100000       0.34125443       0.28829144       0.15061890
Fe      12.13860223      11.49269639      15.85972406       2.96000000      -0.40594038       0.20830814      -0.27681420
Fe      10.80159352       5.72356321       8.28585175       2.76100000      -0.19640508      -0.15791073      -0.25522385
Fe      14.14837529       9.89314691      12.38860890       2.21600000       0.53309413       0.24993902       0.10619489
Fe      10.32565676      13.68932517       6.49359946       2.85800000      -0.12303315      -0.07084461      -0.30084825
Fe       9.40215661      12.38484537      16.36865460       2.89800000      -0.08541467      -0.22171259      -0.03496764
Fe      12.94154532       6.12572436      12.76163803       2.74400000       0.18578354      -0.15899689      -0.09013805
Fe       6.20783784      11.15919639      12.72900983       2.90800000      -0.07410294       0.20365526       0.37858424
Fe      12.74580051      13.32855783      13.63177525       2.74200000       0.39930871       0.19962701      -0.09790139
Fe      11.80358549      14.14058199      11.51427747       2.67100000      -0.24599130       0.13582817       0.21318996
Fe       6.08538434      11.09458421       8.32959870       2.91600000      -0.14641138       0.10093188      -0.19598443
Fe      11.64013221      11.95428175       5.00000000       2.86600000       0.11351833       0.05790771      -0.33561054
Fe      10.64832094       9.86019462       8.18918865       2.48400000      -0.62715885       0.27384342       0.49057844
Fe      10.08938117      11.00739857      14.59963019       2.22900000      -0.13964258       0.15446115       0.20549728
Fe      11.65013979       9.15538119      15.32476263       2.59000000      -0.07350859      -0.05640118       0.11098415
Fe       6.16333130       5.04337302      10.34186342       2.89100000       0.07958558       0.08392094      -0.00157245
Fe      16.86244598      10.42258641       9.87475678       2.80100000       0.01839268      -0.15107765      -0.23779478
Fe       8.82312710       7.46370660      12.60196692       2.47300000      -0.03659737       0.62295485      -0.39977554
Fe       8.32379998       5.06460574       8.97386045       2.86100000       0.18354563      -0.04774818      -0.17180893
Fe       7.63634312       6.96847214      10.44506176       2.37500000      -0.28020388      -0.02674629       0.09959067
Fe       9.85464069      13.37776629      10.37459830       2.20300000       0.07731907       0.16204922      -0.01324789
Fe       9.70275684      11.17977808       6.10010771       2.46600000       0.16225978       0.13369164       0.05550129
Fe      12.61635485       8.49853893      13.17128215       2.08100000      -0.36184003      -0.15620122       0.58447637
Fe       6.63824445       8.79497481      11.84566487       2.42400000       0.09903390      -0.27327870      -0.29386478
Fe      13.37962270      12.14825237      11.56066241       2.41600000       0.20303800      -0.13538023       0.26189424
Fe       9.42573204       8.79724215       6.18067334       2.69900000      -0.21550159      -0.14539981      -0.10298269
Fe      16.00224845       8.76126514      11.35240132       2.63700000      -0.05195384      -0.17909706      -0.12974425
Fe       9.35442185      14.39692677      12.52063488       2.81900000       0.12423985       0.38129727       0.37505127
Fe       7.17889648       8.34803674       6.88924977       2.72500000      -0.07695947      -0.13505265      -0.21152833
Fe      11.13087496       7.53187175      11.73251533       2.09700000       0.14959063       0.04081341      -0.03650334
Fe       8.13798028      12.40718098      11.75401636       2.30300000       0.04648394       0.11150194       0.01613549
Fe       8.36231218       5.94288352      14.15413563       2.92400000       0.23578010      -0.01303370       0.31908452
Fe      10.54454011      13.50205343      14.57565961       2.79400000       0.49075205      -0.36819280      -0.27370037
Fe       9.90817652      10.07219242      16.77434937       2.91900000       0.01631286       0.02178262      -0.03981706
Fe       6.54090211       6.41148039       8.29808034       2.84900000      -0.05143798       0.10981338      -0.14540928
Fe       8.31586166      12.65685879      14.08518535       2.61200000      -0.07050451      -0.05605402       0.05242440
Fe      10.45959471       9.40879052      12.92234350       2.19100000       0.30984872      -0.00120819      -0.21045634
Fe       7.75511201      14.67975057      10.71342056       2.85000000      -0.03917091       0.11774002      -0.28851812
Fe       8.36066282      10.22258085      12.90108702       2.39200000      -0.36530044      -0.06276527      -0.29487055
Fe       9.10232848       8.89214061      10.48543613       2.38900000      -0.17671981      -0.96735044       0.40822683
Fe      15.01820458      13.58995811      12.25855399       2.89800000      -0.06689616       0.19830225      -0.02760913
Fe      10.89643602       7.05294246      14.18876019       2.62600000       0.08620279      -0.19058841      -0.05042275
Fe      13.32473496       7.16074104      15.03575125       2.88800000      -0.25651241       0.04443523       0.10396054
Fe      11.75999176       9.72481252       5.98149877       2.65800000       0.22653422       0.04416760      -0.10312507
Fe       8.93556012       6.28058719       6.63380613       2.90600000       0.00712438      -0.09140681       0.08932838
Fe       7.37965264      10.56403087       5.94733119       2.82400000      -0.15773767       0.05471831      -0.19016441
Fe       6.38958578       6.40315876      12.53168938       2.84900000      -0.09769671      -0.00128634       0.23349921
Fe      14.41937836      10.44536582      10.14941438       2.46200000       0.01774074      -0.07003465       0.08925255
93
Lattice="21.265565109999997 0.0 0.0 0.0 21.878556869999997 0.0 0.0 0.0 20.391214679999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="7.381322745670186 -0.7252187150663824 -2.3914308516495177 -0.7252187150663824 8.717438677812613 -0.8169184483262373 -2.3914308516495177 -0.8169184483262373 12.379556132497907" energy=-679.9579467 stress="-0.00022999692743987392 2.2597315133659955e-05 7.451533648043606e-05 2.2597315133659955e-05 -0.0002716293786528333 2.545461559639805e-05 7.451533648043606e-05 2.545461559639805e-05 -0.00038573843356384097" free_energy=-680.23882974 "energy_our GAP"=-683.220351338874 "binding_energy_our GAP"=-3.8656841526061028 "energy_GAP Dragoni"=-321773.24385407154 "binding_energy_GAP Dragoni"=0.8593925293384927 "energy_EAM Mendelev"=-321.1266507073849 "binding_energy_EAM Mendelev"=-3.452974738789085 energy_Finnis-Sinclair=-332.9051561209424 binding_energy_Finnis-Sinclair=-3.5796253346337896 pbc="T T T"
Fe      12.48649924       8.45731509       9.04387141       2.53500000       0.15235058       0.08839451       0.17477607
Fe       8.25746358       8.31489482       7.93241063       2.61800000      -0.14725926      -0.18906949      -0.14987291
Fe      11.75287214      10.62098761       8.24826081       2.39700000      -0.24426865       0.07205258       0.33700445
Fe      10.16589812       6.90070162       8.71602817       2.62100000      -0.08053075      -0.12946116       0.29499174
Fe       7.86428792      10.00977147       9.61527847       2.18800000       0.07414332      -0.22664928      -0.20737288
Fe      12.76029671      14.08565173      14.88028691       2.89800000       0.14035222       0.02044288       0.36897062
Fe       6.66283312      14.33595887       8.01249753       2.67900000      -0.06980548       0.04309832      -0.04104106
Fe       5.12236817      12.37230877       7.85634608       2.88000000      -0.07451414      -0.03797218      -0.10675654
Fe      14.12825818       6.90008736       9.83195634       2.73000000      -0.10636960      -0.07515584      -0.14342115
Fe      12.35394040      15.69769224      12.75981070       2.70300000      -0.14976023       0.28139965       0.09255238
Fe       7.35776204      11.89771610      11.00374365       2.22900000      -0.31759424      -0.05218506       0.41848269
Fe      10.25710695      14.77547669       6.38672206       2.64500000       0.17096380       0.05203126      -0.14206325
Fe      11.12884540      16.51628144       7.95865132       2.82400000       0.01150049       0.10301359      -0.02548046
Fe      12.81880068       9.32122100       6.47271804       2.73200000       0.01909709      -0.53689213      -0.11718847
Fe       7.32819240      12.09045811       8.76306702       2.11300000      -0.87947403       0.11322408      -0.46306652
Fe      10.29675221      16.87855687      12.43299384       2.89600000      -0.03942905      -0.07829331       0.00351567
Fe       8.69600322      15.72796383       8.04928170       2.73000000      -0.16289767       0.15503765       0.21160583
Fe      13.95065030      12.55880862      11.25093287       2.16700000       0.71500400       0.04676580      -0.10578631
Fe       9.33466971       6.60698247      12.76783454       2.84700000       0.08959734      -0.20508466      -0.00726379
Fe      10.33844292       8.74956915      13.13838209       2.46900000      -0.26552917      -0.21159007       0.12008868
Fe       7.93357496       8.78362940      13.28258983       2.76500000      -0.04560126      -0.41160064      -0.08707246
Fe       7.67618586       6.31347308       9.12636661       2.86200000       0.06043918       0.01913504       0.12120880
Fe      14.92415564      13.37234074       7.59185791       2.79300000       0.27685489       0.10652904      -0.36914909
Fe       8.49027875       9.68645086       5.75351422       2.85900000      -0.20861023      -0.34895025      -0.56354906
Fe       8.91464298      13.34796205       7.85356171       2.27800000      -0.15525387       0.60075910      -0.61680830
Fe       9.22190267      12.76770806      12.52097332       2.55000000       0.01912024      -0.08735002      -0.32643568
Fe       6.96530464       6.78339913      11.46240796       2.93200000       0.20980125       0.23417290       0.20799880
Fe      10.85480543      14.47478523       9.01620327       2.61600000      -0.02377395      -0.27626074       0.14403407
Fe      11.70340424      16.54425404      10.39909655       2.69800000      -0.17668446       0.15564400       0.34447312
Fe      10.54945358       8.59573853       6.99062808       2.65000000       0.32083108       0.13144204      -0.25649921
Fe      14.11527107      16.37993956      11.00660014       2.88100000      -0.05812718       0.05801137       0.05680401
Fe       6.26608461       8.26449262       9.53191883       2.80900000       0.14159340      -0.45829226      -0.10601844
Fe      12.05313327       5.61110567       9.63917413       2.80800000       0.02212681       0.15267521       0.13419040
Fe      13.34314157      10.58823313      10.08265805       2.31400000       0.27197016      -0.01396699      -0.07231412
Fe      10.99295524      11.09581238      13.12459404       2.28600000      -0.50156814      -0.14898978       0.16652994
Fe       6.90169373      11.35664233      13.19522712       2.66900000       0.31807979      -0.09270478       0.69447763
Fe      10.57361817      12.63418174      14.90730696       2.77100000      -0.07680646       0.01397962       0.12883090
Fe       6.56462859      10.04967545       7.52414141       2.81700000      -0.12042488      -0.04054462      -0.39127607
Fe      15.09619035      14.28695726       9.96612479       2.74700000       0.05226014       0.11307597       0.07892108
Fe      12.70780799      14.38221134      10.73381136       2.26900000       0.11018302       0.56447118       0.07092711
Fe      13.41201832       8.51420242      11.71745686       2.59900000       0.12250774       0.08716476      -0.29874456
Fe      11.31570418       9.77949853      11.05215302       2.24600000       0.19554345       0.16249347      -0.03873481
Fe      11.37249577       5.00000000      11.91170448       2.82800000      -0.33919090       0.18868517       0.13212962
Fe      10.44712702      14.47588380      11.41495792       2.53000000       0.31243805       0.30609315       0.16951442
Fe       7.87049671      14.49587873       5.90057306       2.86500000       0.00924665       0.06162652       0.00183172
Fe       9.29974524      16.33780044      10.26213678       2.69800000      -0.03914925       0.22162640      -0.48083165
Fe      11.56585923      13.20692546       5.00000000       2.88000000      -0.01876862      -0.24389359       0.02001423
Fe      15.42897900      10.56079785      11.66469713       2.64600000       0.08497559      -0.08428725       0.11359683
Fe      14.87691084       9.83549130      13.85872079       2.80900000       0.16631862      -0.40861635      -0.04533651
Fe      13.10235533      11.97270643       6.42324054       2.68000000       0.09850417      -0.31136824      -0.28392893
Fe      10.94687649      10.76210689       5.81317082       2.71400000       0.19117413       0.22568765      -0.29716017
Fe       9.32449111      12.52623548       5.55280401       2.69900000       0.06244095      -0.00722946      -0.08557458
Fe       7.08014382      12.18476335       6.38421034       2.75600000       0.03188026       0.08774883      -0.00907556
Fe      11.51222956      12.21549755      10.70940583       2.24100000       1.68549092       0.09062668       0.95035321
Fe      12.34734482       6.77220332       7.43046603       2.82700000      -0.07610575      -0.06288563      -0.19287808
Fe      15.69705521       8.05370667      11.84123334       2.87000000      -0.08730534      -0.15039872       0.01296120
Fe      11.04149069      12.63881580       7.46555642       2.37400000      -0.09803762      -0.20746539      -0.43246195
Fe      12.60240881       9.09605334      14.07186562       2.48600000      -0.13477072      -0.06775828      -0.10620122
Fe      12.60428582      14.40454453       6.87616373       2.69300000       0.06769076       0.34317748       0.20698765
Fe      10.08189951       9.27140463       9.22235823       2.18400000      -0.07236651       0.24650970       0.66976422
Fe       6.65708865      13.71322001      12.36424052       2.74200000      -0.05957606       0.14140820      -0.09844072
Fe      13.55806037       6.01960547      11.93681978       2.79500000       0.00749597      -0.02044019      -0.19628408
Fe       8.74918287       8.04936441      10.79399808       2.54100000       0.10180561      -0.00475571       0.01005821
Fe       6.69488647      15.66389634      10.17401464       2.86500000       0.10267804       0.35481793       0.14268753
Fe       8.10969548      13.52479630      14.38563013       2.85600000       0.09464578      -0.08950304      -0.04284820
Fe       8.37458942      15.34620779      12.32450593       2.71400000      -0.38103546      -0.12553286       0.45456605
Fe       5.65478151      13.38907283      10.09130658       2.69600000      -0.16686383       0.02997420       0.01595446
Fe       9.11295733      10.79938783       7.49404663       2.40800000       0.52969585       0.71127524       0.88984376
Fe      13.13567993      10.82174305      12.45886067       2.20700000      -0.20074380      -0.14431453       0.29459602
Fe       8.93471446      10.85888511      14.28083342       2.60500000      -0.07424354       0.04931730       0.10363341
Fe       8.26301196      14.07532463      10.17030921       2.46800000       0.51610116      -0.49176826       0.02619810
Fe      14.43192086       7.93008602       7.60353657       2.81700000       0.23797283       0.06075818      -0.04968781
Fe      10.86738066      10.00901418      15.39121468       2.87600000      -0.15692646       0.09054295      -0.04812948
Fe      12.17491889      13.22519223      12.95916115       2.43100000      -0.45010277      -0.36000257      -0.85493456
Fe      14.38733265       7.42553719      13.73491996       2.80800000      -0.05458744       0.13875447       0.18059965
Fe      12.78940902      11.44283772      14.81058248       2.72000000       0.05740801       0.38596696       0.37402120
Fe      13.16848458      12.84721911       8.82576925       2.47800000      -0.69008555      -0.24092412       0.43039002
Fe       9.00243564      10.34985418      11.76424267       2.50600000       0.08875590       0.02299306       0.07683168
Fe       9.61035690      11.92760745       9.84352905       2.32600000      -1.41959936      -0.20540255      -1.26445851
Fe      11.89579423       6.85383873      13.43897755       2.76400000      -0.06690187      -0.04376093      -0.06708789
Fe       5.00000000      11.71377480      11.75030406       2.86300000       0.02410783       0.09517910       0.21531816
Fe      14.29351140      10.51657109       7.89717221       2.57900000       0.07074571       0.00196217      -0.09834403
Fe      14.49544214      14.53930160      12.55739880       2.78100000       0.08128499      -0.02861393      -0.06095674
Fe       6.45672091       9.54720085      11.58735790       2.67200000       0.01300275      -0.09111512       0.06562020
Fe       5.47364146      10.73598152       9.62066154       2.66600000      -0.18609832       0.11861389       0.17259926
Fe      16.26556511      12.94036863      11.69517621       2.90600000       0.10189726      -0.00763153       0.03193287
Fe      10.28578640      14.78909185      13.84092335       2.74700000       0.02790915       0.04245744       0.09749222
Fe      13.35436196      15.57563597       8.79462563       2.69700000       0.04604237      -0.10594525      -0.57693882
Fe       9.41402125       5.63356657      10.62636470       2.73900000       0.09809427      -0.37178044      -0.08417042
Fe      11.24855602       7.33491653      11.09224597       2.56800000       0.00630223       0.17859371      -0.02355774
Fe      14.68376445      12.34563429      13.59325842       2.77100000       0.09991565       0.15957386       0.13395441
Fe      15.50602990      11.81645774       9.52425146       2.75000000       0.19274325       0.04989094      -0.16359066
Fe      15.14835586       9.11021380       9.66704313       2.66700000      -0.02634286      -0.28246797       0.03495915
94
Lattice="21.903242679999998 0.0 0.0 0.0 20.153366159999997 0.0 0.0 0.0 20.894488229999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="4.53018390469078 1.580219293786585 1.220946433757569 1.580219293786585 5.614812815317895 -1.8619344541706189 1.220946433757569 -1.8619344541706189 4.561165284648361" energy=-688.09977182 stress="-0.00014429193198722777 -5.0331929047706655e-05 -3.888864635216627e-05 -5.0331929047706655e-05 -0.00017883869748200985 5.9304903570841074e-05 -3.888864635216627e-05 5.9304903570841074e-05 -0.00014527872706304818" free_energy=-688.37249777 "energy_our GAP"=-690.842485352129 "binding_energy_our GAP"=-3.868616903909447 "energy_GAP Dragoni"=-325233.4174341718 "binding_energy_GAP Dragoni"=0.8567730949698671 "energy_EAM Mendelev"=-324.237381557537 "binding_energy_EAM Mendelev"=-3.4493338463567764 energy_Finnis-Sinclair=-335.640455522449 binding_energy_Finnis-Sinclair=-3.57064314385584 pbc="T T T"
Fe      13.47946523       6.04877560      12.19460984       2.74200000      -0.01658342      -0.07258792       0.35019678
Fe      10.09581076      10.50279940       5.52551611       2.68900000       0.06868496      -0.56219162      -0.10961969
Fe      13.98017103      11.61790588       9.32773714       2.65000000      -0.23796488      -0.04598899       0.11833468
Fe      14.29943295       9.40791575       8.22756996       2.53000000      -0.02450737      -0.19804608       0.39696016
Fe      10.07218895       9.18766244       8.00948533       2.60800000      -0.00014448      -0.05032448      -0.00739468
Fe       8.41663648       8.09276808       6.56011453       2.93800000       0.27159833       0.19241059       0.19113519
Fe      11.01187139      10.50753977      15.89448823       2.87200000       0.18758756      -0.31139602       0.13373251
Fe      14.69511437       7.51150402      14.09023310       2.83700000      -0.02441824      -0.14331173       0.03236651
Fe      14.66595660      13.45736549      11.30267618       2.74700000       0.04848415       0.28809556      -0.19715010
Fe       9.93703534      10.90826620      13.76247254       2.23200000       0.02456192      -0.29253770       0.46846764
Fe       8.87987866      15.15336616       9.21175960       2.89400000      -0.29210175       0.49635060      -0.02832010
Fe      14.62098299      12.27555133      13.46788453       2.84000000       0.02409844       0.13543755       0.24528123
Fe      14.89906410      10.44156555       5.59752435       2.82600000      -0.20343331      -0.05549647       0.09462512
Fe       9.57449979       6.95455501      13.89816392       2.72900000       0.08836458      -0.28990772      -0.01999102
Fe      10.98437040       5.23863024      12.91201769       2.85300000       0.01817491      -0.05603279       0.05137930
Fe       6.26632035      11.33162326       8.66536794       2.52500000       0.01136772      -0.17736499      -0.02070711
Fe      12.33401654       6.84484875      14.16614636       2.74600000       0.06315328      -0.19686063       0.34609546
Fe      12.69217115      13.73701305      12.97890393       2.76500000       0.58933110       0.11736350       0.33933515
Fe       8.60986458       7.01150525       8.73966159       2.41100000       0.20551311      -0.13221445       0.31296880
Fe       9.36984600       6.25600368      11.29974318       2.55500000       0.01024837       0.11692258      -0.10867290
Fe       5.00000000      11.66423491      10.74213645       2.85800000       0.08740206       0.02063553      -0.05623677
Fe       7.44657488       6.38040984      12.78125799       2.89400000       0.04406728       0.11077463      -0.32573648
Fe       8.74520587      12.97601436      13.87097546       2.65100000      -0.12930689       0.25060692      -0.12955931
Fe      10.51874355       6.48521991       7.26625298       2.70100000      -0.55631032       0.31820478      -0.39739123
Fe       7.46180479      10.76765671      13.87713448       2.65200000       0.11589178      -0.09478074      -0.49693883
Fe      13.16557857      11.39892431      11.61362827       2.48900000       0.07285578      -0.22628852       0.19014501
Fe      10.12423271      14.14757624       7.16832759       2.73500000      -0.27081818       0.26045802       0.30672142
Fe       7.21502794      12.92647011      10.18831319       2.61100000       0.02982107       0.10520149       0.31690008
Fe       5.90635937       9.51017574       7.16577052       2.94500000       0.02078299      -0.23249777       0.05650919
Fe      14.52705848       6.86941123       7.63574485       2.75600000       0.22262731       0.00316268       0.26939057
Fe       7.44188271       7.88597252      10.84281677       2.27000000      -0.57979711      -0.64178852       0.29478587
Fe      13.60955289       8.47868600       5.97471383       2.65000000       0.23768006       0.22092562      -0.16695916
Fe       8.05787085      10.55065483       6.85744334       2.35700000       0.35016980      -0.14619014       0.39567282
Fe      13.29615402       9.20892532      15.09936882       2.87900000       0.06360088      -0.20362080      -0.07334450
Fe       9.92255300       5.00000000       9.17759053       2.87900000      -0.16460595      -0.13496411      -0.07119072
Fe       8.63978008      11.13859268       9.42128642       2.13300000       0.28265707      -0.34781684      -0.61619287
Fe      10.04760742      11.67811259       7.63952016       2.22400000      -0.15507377       0.04420691       0.11603336
Fe      10.88530976      12.64384813      12.23021228       2.46900000      -0.33531675      -0.51408128      -0.27373397
Fe      14.60923243       5.48100706       9.79319467       2.87500000       0.24666496      -0.29065859       0.03001510
Fe      16.45197559      10.25607726       9.43483527       2.69100000       0.15863582       0.18473593      -0.44846835
Fe      11.05200611      12.75601791      14.91890194       2.81300000      -0.10415301       0.22989737      -0.04599841
Fe       8.83870737      11.53602959      15.83887736       2.88200000       0.08433842       0.04447828      -0.01459807
Fe      11.14363298      11.21344168       9.93549795       2.30400000      -0.63616522       1.11792070      -0.06858198
Fe      10.84234608      15.02806915      11.25339362       2.75800000      -0.04960429       0.24073344       0.23432744
Fe      11.39943656      12.54099414       5.80368947       2.67200000       0.21032267       0.04765811      -0.11378317
Fe      11.80648016       5.25035194      10.67114922       2.66000000       0.15641689       0.08942480       0.15224264
Fe       6.66729383      12.45015587      12.42979157       2.74900000      -0.42303350       0.40684368       0.10356707
Fe      12.52914564      14.53328671       6.70845121       2.87200000       0.25411775       0.12103407      -0.23026777
Fe       5.28013137       9.34926724       9.78116870       2.75800000      -0.41994614      -0.08922547       0.01815904
Fe      15.35689863       7.51186854      11.81793479       2.62100000       0.00131104       0.06751643      -0.01517596
Fe      14.53463422       9.56791483      10.72528337       2.35200000       0.23762985      -0.26837539      -0.02608502
Fe      10.88468890       7.23192603       9.58615960       2.31400000       0.13832084      -0.13390206      -0.01092805
Fe      15.89787793       7.86029759       9.46112207       2.79700000       0.12228489      -0.10714680       0.08655197
Fe      15.03225414       9.87127305      13.22794794       2.72600000       0.19338278       0.19011911       0.05359924
Fe      13.66816346      12.26037453       6.68634141       2.67200000       0.21368574      -0.12937077      -0.05504395
Fe      11.11988699       8.81931496      14.16833975       2.34800000      -0.08341608       0.24598895       0.05132528
Fe      12.23110149       9.35555542       9.98660520       2.11100000       0.46269315      -0.77752882      -0.04815044
Fe      12.48321836      13.51889304      10.50810166       2.30100000      -0.43721525      -0.34305829      -0.26834543
Fe      12.48762692       5.59241821       8.40517512       2.66500000       0.06087436      -0.30820125       0.37213931
Fe       6.98789338      10.23987362      11.16746437       2.53200000       0.18562251      -0.10287620      -0.14690785
Fe      12.18343898      10.41240435       7.34554677       2.61900000      -0.09189222       0.23327706       0.39817343
Fe      15.86215780      11.44124232      11.47367070       2.58500000      -0.27035010       0.16423861      -0.09168027
Fe      11.93419363      12.79238457       8.28134955       2.26100000       0.60397681      -0.00521722      -0.15735241
Fe       7.57704584       9.16771347       8.80973114       2.20800000      -0.30609217      -0.27478561      -0.34725755
Fe       6.73331944       8.54353770      13.42391711       2.71200000      -0.14664002      -0.11302557       0.05921677
Fe       6.12358815       7.24025874       8.80462578       2.94200000       0.01377823       0.19130966      -0.10707463
Fe      11.55932666      15.12931647       8.85571356       2.83100000      -0.10407795       0.26472851       0.14755584
Fe      12.69935310       6.25697952       6.10939802       2.88500000      -0.26761189       0.07819361      -0.25634045
Fe       5.09288732      10.17054188      12.58008924       2.85900000       0.14372931      -0.07280219       0.07198268
Fe      11.29080899       7.48544976      11.95162938       2.46800000      -0.09690905       0.32855872      -0.19804743
Fe      12.36223016       7.99721620       7.95475634       2.31800000      -0.30100649      -0.01303571      -0.67657206
Fe      11.10851815       8.38214034       5.88540341       2.74100000       0.17557137      -0.16366565      -0.18696703
Fe       8.02551320      13.05580425       7.92077445       2.55800000      -0.08940714       0.08649198      -0.18948114
Fe      11.14741973       9.97018874      12.02258991       2.20200000      -0.34592945       0.75854976      -0.31425708
Fe      12.50644034      11.11069315      13.87918278       2.49800000       0.06099271      -0.23821710      -0.18920860
Fe       8.67613694      14.10905423      11.72047107       2.74900000       0.05237810      -0.01075245       0.40063744
Fe      14.04326511      13.96188585       8.64906165       2.85700000       0.19080068      -0.02973741       0.03976198
Fe      12.50183202      10.47580488       5.00000000       2.80200000       0.04035599      -0.01557519      -0.32481699
Fe      13.45613813       7.33577915      10.08619259       2.42600000      -0.46179037       0.53395765       0.21450935
Fe       8.87181704      12.61272581       5.65590428       2.87000000      -0.24152216       0.11868482      -0.37954004
Fe       8.80967886       9.13009270      15.08572355       2.88600000       0.00122925      -0.03796128       0.23593964
Fe       7.35360594       5.58150676      10.22308211       2.88500000      -0.06276568       0.11737696       0.06070273
Fe      10.48107447      14.67989540      13.61107691       2.81800000      -0.19436692       0.15545988      -0.17295860
Fe      13.19360705       8.70599243      12.55557939       2.46300000      -0.48804492       0.09964241      -0.10631385
Fe      16.13000000       8.83890633       6.96598520       2.90400000       0.00681603       0.09375539       0.28816169
Fe      15.74279336      11.45291272       7.57011894       2.73400000       0.03940229       0.20846475      -0.33197045
Fe       9.54929804       9.05666307      10.37014403       2.34600000       0.04327509       0.24690642      -0.04086482
Fe      16.13862690      12.84374105       9.48225546       2.82300000       0.21731728       0.00590473       0.06125609
Fe       8.85975461      11.52993973      11.71335605       2.45400000       0.77355337      -0.08025364      -0.04620001
Fe       5.28344018       7.81222496      11.59193805       2.88900000       0.13332837       0.05903493       0.16160135
Fe       6.47541510      12.07501310       6.38271571       2.85800000      -0.45064566       0.30707143      -0.18667567
Fe      16.90324268       9.28486034      11.58159763       2.87300000       0.11754621      -0.25470088       0.00775889
Fe       9.88734608      13.29116228       9.71902130       2.43800000       0.43931963      -0.87477845       0.45444880
Fe       8.94595667       8.84329256      12.61153478       2.45700000       0.14457116       0.14242717       0.16438234
95
Lattice="20.99236646 0.0 0.0 0.0 20.55946019 0.0 0.0 0.0 21.450651400000005" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="5.194797342330379 2.124410272621668 -0.7468237871739813 2.124410272621668 6.889837245760859 2.860701877328321 -0.7468237871739813 2.860701877328321 4.155764300405281" energy=-694.69676683 stress="-0.00015547680996344745 -6.358217856726325e-05 2.235193644388498e-05 -6.358217856726325e-05 -0.00020620822056124715 -8.561889383425461e-05 2.235193644388498e-05 -8.561889383425461e-05 -0.00012437924596633837" free_energy=-694.96063856 "energy_our GAP"=-698.1650711023163 "binding_energy_our GAP"=-3.8683347734688516 "energy_GAP Dragoni"=-328695.6422704776 "binding_energy_GAP Dragoni"=0.8326166360029674 "energy_EAM Mendelev"=-327.6821624502848 "binding_energy_EAM Mendelev"=-3.449285920529314 energy_Finnis-Sinclair=-339.5856957971235 binding_energy_Finnis-Sinclair=-3.5745862715486685 pbc="T T T"
Fe       6.00808443      10.82882287       8.37841859       2.74800000      -0.50805537      -0.26560525       0.04267470
Fe       6.35949067       7.50277984      11.50441085       2.61900000       0.22374520       0.27309291       0.14229015
Fe       9.97808187       6.94050045       6.05126421       2.84600000      -0.03185100       0.06818656      -0.15862044
Fe      11.63110972      14.17616738      10.61392953       2.61300000      -0.03847751      -0.02487177      -0.04965809
Fe      12.06676783       7.50810513      12.71417731       1.93400000      -0.02240982      -0.55773774      -0.22618729
Fe      12.22395980       9.76627981      11.13514919       2.70000000       0.22914966      -0.16574135       0.06798615
Fe       9.80548802      13.51958097       6.93668786       2.86000000      -0.09192442       0.34851261      -0.15051549
Fe      11.75635596      13.11586496       8.43107375       2.58100000      -0.05412810       0.05251114       0.01683581
Fe      10.64325387       5.00000000       9.90794061       2.73500000      -0.16429437      -0.34121325      -0.12915199
Fe       9.91101538      11.46555952       8.11863504       2.20000000       0.28071093       0.16408241       0.01602629
Fe       6.14365213       8.58736312       7.45018722       2.86700000      -0.22181891      -0.14782579      -0.25798376
Fe      11.57382588      11.46935976       6.40142637       2.77900000       0.44471285      -0.07435269      -0.01628492
Fe      14.25773606       9.85765534       9.06524649       2.40400000      -0.21288569      -0.02080258      -0.20652902
Fe      10.35904722       5.71815668      12.20428302       2.50600000      -0.04794973       0.50951711       0.31733952
Fe       6.44643249       6.09017024      13.48486073       2.90400000       0.24505941      -0.29759692       0.16433243
Fe      14.38328562       7.56167085       8.06343902       2.78600000       0.53988617      -0.04812060       0.06555890
Fe      15.99236646       7.92185713      12.19381710       2.81600000       0.12634144       0.05899090      -0.24075122
Fe      13.31913674      12.12473395      10.41804416       2.54500000      -0.19373507      -0.08929005       0.10237565
Fe      10.53822149      15.20047472       8.58861593       2.84000000      -0.17166506       0.14884983      -0.07558735
Fe       8.22475201      11.09853105       9.65465932       2.22400000      -0.15875212      -0.34576480       0.48991189
Fe       8.84302819       7.03425772      10.39874278       2.39900000       0.16256555       0.32524314      -0.13415472
Fe       8.31161992       7.60120612       7.75630376       2.38900000       0.06931984      -0.29665463      -0.09172080
Fe       7.86669112      14.88501116       8.58877775       2.94800000      -0.07087898       0.11004850      -0.15524867
Fe       7.88935207       9.42692935      11.92966068       2.43200000      -0.04452974      -0.04788325      -0.12052963
Fe       5.99897052      10.60845328      10.80829693       2.46000000       0.28448773       0.18392960      -0.01931060
Fe       7.55807521      13.31351360      13.70969914       2.85200000      -0.05338496       0.14580921      -0.07472551
Fe      15.50848531      11.85956149       9.63816701       2.85600000       0.22387052       0.00044997      -0.09655404
Fe       7.45038104      14.43349953      11.33859913       2.78100000      -0.08652418      -0.06209742      -0.18050759
Fe      15.71214626      10.22604397      13.62982234       2.84600000       0.07697119       0.19906956      -0.16724142
Fe       6.72140588       8.49524657      14.11328747       2.72400000      -0.04625379       0.04588646       0.00400077
Fe       8.70638093       5.30244982       8.57954846       2.87300000      -0.07003925      -0.11877915      -0.00325837
Fe      12.29016557       8.42670800       8.80082602       2.10400000       0.13014879       0.09513797      -0.01249609
Fe      13.84659343       8.83776314      12.93648576       2.17300000       0.17343201       0.18935949       0.30324927
Fe      14.27508558       6.42605187      12.91101026       2.75400000      -0.01852284      -0.24032669       0.27328083
Fe       7.92540777      11.98817396      11.68736188       2.24700000      -0.11119227       0.30618818       0.21368655
Fe       9.50327751      15.55946019      10.73759014       2.84400000      -0.06365589       0.34908650       0.23846655
Fe      13.03096539       9.54458721       6.76616935       2.77600000       0.11029159       0.17654483       0.00943684
Fe      11.41306789       9.20807861      16.01664366       2.74600000      -0.11138626       0.04830271       0.14516844
Fe      11.94497883      11.73937524      14.96608219       2.57400000       0.04872447       0.13555424       0.13202391
Fe       5.68527451      12.71408395      11.97827528       2.89100000      -0.16040446       0.30191776       0.16593017
Fe       6.66730058      10.77208420       6.02373269       2.92200000       0.15663358       0.03179168      -0.22030531
Fe      13.52302232      13.80865662      12.24537536       2.77400000       0.11689370       0.06669972       0.00751992
Fe       6.60126695      10.96828567      13.49071312       2.60500000       0.36088730      -0.02886883      -0.13153357
Fe      12.26167004       7.22115770       6.67093848       2.77200000      -0.06621369      -0.02553878      -0.24887394
Fe       9.20947924      11.58428981      13.89623344       2.32400000       0.17911497       0.02779219      -0.19069930
Fe      15.38185842       8.00307023      14.59395699       2.88100000       0.00252237       0.04256501       0.14785255
Fe      15.44844208      12.31902227      12.04367733       2.78500000      -0.06392730      -0.01427628       0.30972835
Fe       9.90472837       9.27674199       9.65726587       2.67300000       0.06864862      -0.07951259      -0.38907317
Fe      10.42455995       7.01152113       8.42754495       2.09600000       0.32066139      -0.30880088      -0.23291384
Fe       9.63231311      13.51999808      12.07234100       2.35400000      -0.24238438      -0.52463822       0.01563164
Fe       8.75044697      15.38486521      13.28821332       2.86600000       0.04195032      -0.04654857      -0.09243817
Fe      12.11878823       5.48091640      13.95882066       2.91300000      -0.13929385      -0.28548088      -0.22231898
Fe       8.45228980       8.85331147       5.56017748       2.86100000       0.10174396      -0.12531122      -0.06629045
Fe      13.50215317      11.13403830      12.79169752       2.35000000       0.15197609       0.34573099       0.26368197
Fe      10.09515617       8.39914176      12.05855457       0.87300000       0.43383591       0.27170033       0.30146469
Fe       9.27077482      11.13184425       5.74758021       2.83400000      -0.05075238       0.11063525      -0.22556196
Fe       8.04859406       6.84145731      15.33178236       2.81300000      -0.24509789      -0.04369522      -0.15328835
Fe      10.41445158       7.18166317      14.57129856       2.69400000       0.02814073       0.19103144      -0.15483167
Fe      15.08999754      10.05520133      11.21522404       2.43700000       0.07573187       0.09828685       0.13101318
Fe      12.71452728       5.42295411      11.35372055       2.76400000       0.37378795      -0.18542775       0.17377067
Fe      13.79779221       7.79157949      10.69715633       2.43400000      -0.29876207       0.15531809       0.00072748
Fe      12.96753692       7.65110683      14.94730122       2.72000000      -0.10240991      -0.02880152      -0.09307459
Fe      11.49838396       9.73835837      13.75774142       2.52100000       0.10434855       0.11877591      -0.37443421
Fe      12.55437435      14.09622646      14.44416715       2.82200000      -0.05621181       0.01663815       0.08558743
Fe       8.40708531       7.13780888      12.86989965       2.10800000      -0.20402240      -0.21468787       0.08003879
Fe      13.74418222      11.89291477       7.83113603       2.77700000       0.27730242       0.09159237      -0.24874413
Fe       9.06723097       8.62886759      16.45065140       2.81800000       0.18383635       0.39313030       0.15855390
Fe      15.98932422       8.25334675       9.78542753       2.81200000       0.09428083      -0.12342066      -0.17168162
Fe       8.93582923       5.07440219      14.02036256       2.94700000       0.12923144      -0.01647684      -0.29565351
Fe      13.73913987       9.99545558      15.12013883       2.78100000      -0.02620814       0.01145875       0.11842274
Fe       9.20663186      13.41249809       9.53856359       2.36500000       0.32095480      -0.41777182       0.20638409
Fe       6.66879482       6.55612552       9.28316637       2.85600000      -0.24060043      -0.03171333      -0.12919879
Fe      14.37400341      12.45117624      14.43430048       2.85900000      -0.05736171      -0.02686621      -0.08362707
Fe       9.08070858       9.17864940      14.18125152       2.40900000      -0.20864452       0.03436946       0.10138129
Fe       9.87699755      11.06636946      16.02396756       2.77000000       0.10414579      -0.17669503       0.13124953
Fe       8.17927588       9.96094939       7.61012541       2.21900000      -0.07958516      -0.09881716      -0.04205359
Fe       8.02536868       5.19419349      11.42339100       2.91900000      -0.41177233      -0.15484302       0.06017351
Fe      11.18181242      15.15432048      12.76572436       2.82900000       0.38755534      -0.03792624       0.10562692
Fe      12.84568393       5.98654935       8.95206140       2.59300000      -0.20561393       0.07249083      -0.03051179
Fe      10.49203407       9.19047701       7.15153045       2.45000000       0.08424236      -0.01783884       0.47178433
Fe       6.58744153      12.90449056       9.63044030       2.71900000       0.04161638       0.22106076       0.29702765
Fe      10.82109229      11.90015582      10.42223213       1.78700000      -0.77988083      -0.35321486      -0.23939632
Fe       5.00000000       8.66152384       9.61662536       2.93800000      -0.05026421      -0.11503146       0.19564990
Fe       7.34293323       8.85454226       9.62093574       2.36300000      -0.20888336       0.21458190       0.10261036
Fe      11.36197027       7.27657303      10.52115043       1.87100000      -0.32952340      -0.16983785       0.35804637
Fe      11.07080564       9.14994166       5.00000000       2.94300000      -0.04919015       0.02196299       0.01065992
Fe      10.09262492      13.63702148      14.54549268       2.83700000       0.31811535       0.19796628       0.09744700
Fe      15.04057654       5.97454089      10.24571447       2.89400000       0.05033812      -0.09027850       0.12650978
Fe       7.72083171      12.47122868       7.47889735       2.66000000       0.03560078       0.09237793       0.08322335
Fe       5.13690516       9.31057723      12.50873354       2.84100000      -0.14535748      -0.27093417       0.11361486
Fe      11.98031940      10.66644881       8.79782468       2.14900000       0.10670108       0.20558984      -0.38481751
Fe      11.20204004       5.05814804       7.44925920       2.88000000      -0.16926181      -0.11419882      -0.07847538
Fe      11.61215781      12.41007682      12.68468175       2.43500000      -0.26479695       0.05634129       0.00435516
Fe       7.55723146      10.47396025      15.63018181       2.89900000      -0.09967084      -0.14864712      -0.16856856
Fe       9.97538519      10.60311007      11.92951936       0.91000000      -0.46980500       0.09460458       0.06507068
96
Lattice="20.49965036 0.0 0.0 0.0 21.014651979999996 0.0 0.0 0.0 21.95578716" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="8.913972230311469 -1.96433745626646 1.999827502493004 -1.96433745626646 6.585152058781104 -0.18616321623711002 1.999827502493004 -0.18616321623711002 8.32602941424533" energy=-702.48439777 stress="-0.0002712490335697202 5.97740965363611e-05 -6.08540461358853e-05 5.97740965363611e-05 -0.00020038385645628317 5.664881063779408e-06 -6.08540461358853e-05 5.664881063779408e-06 -0.00025335814087545076" free_energy=-702.76629524 "energy_our GAP"=-705.913851406823 "binding_energy_our GAP"=-3.872498047353262 "energy_GAP Dragoni"=-332154.5925788826 "binding_energy_GAP Dragoni"=0.8430731022313012 "energy_EAM Mendelev"=-330.4371152887249 "binding_energy_EAM Mendelev"=-3.442053284257551 energy_Finnis-Sinclair=-342.1828772902674 binding_energy_Finnis-Sinclair=-3.564404971773619 pbc="T T T"
Fe      13.56253363       6.67538336       7.90633104       2.90000000       0.16318067       0.03212035      -0.26734924
Fe       9.20684330       5.90422810       6.90442809       2.93500000      -0.20149116      -0.04489455      -0.11420024
Fe       8.61155636      11.13137509      16.68259844       2.88000000      -0.26385375       0.04666714      -0.14196342
Fe      15.42875207       8.29478797      12.45414434       2.81300000       0.20449622      -0.03216525       0.16762122
Fe      14.27009174       9.32471429      10.69059782       2.25400000      -0.02805158      -0.32792662       0.48402046
Fe       5.68718622       9.97345284       9.15341801       2.77000000      -0.15803875       0.06894930      -0.28201149
Fe       9.33803789      10.66088281      12.45818264       2.65800000       0.00958726      -0.18476105       0.26737941
Fe      13.81584875      12.52954529      16.19932036       2.93700000       0.23342870       0.05598905       0.13902622
Fe      10.99683212       9.40669702      14.01844222       2.01400000       0.10138565       0.00930956       0.57839600
Fe       9.99295755       5.00000000       9.99637364       2.92200000      -0.35792485      -0.07014359      -0.17460419
Fe      13.32720131       7.18595778      11.79544575       2.57000000       0.13355827       0.18685847      -0.04230017
Fe      11.78290838      11.38885659      13.22193717       1.82000000      -0.64459188      -0.04496611       0.16651355
Fe      13.94276565      15.05397708      10.87348100       2.81300000      -0.06124902       0.42525448      -0.23736742
Fe      10.17466834      11.39641879      14.96076634       2.13500000       0.07001770       0.17622270      -0.02410416
Fe       6.07165859       8.61371922      14.35321108       2.87800000      -0.00892564       0.19970711       0.04249884
Fe       9.66050346       8.08632105      12.79814562       1.97100000      -0.22173901      -0.30471025       0.28391555
Fe       9.52622683      15.83469355       9.35172436       2.91700000      -0.15383814      -0.23213458      -0.14923270
Fe      11.13497278       6.34684513       8.30037740       2.61900000      -0.31048966       0.42770508       0.15082746
Fe       7.49666661       8.74008335      12.46164431       2.01500000      -0.23500569      -0.09914510      -0.17238427
Fe      11.74761596       7.15429231      13.49810645       2.52200000       0.07778549      -0.02279599      -0.06567059
Fe      11.50608190       9.34531962      11.47866094       2.73500000       0.14196173       0.05526566      -0.00508014
Fe      13.29780164      14.47849756       8.24069694       2.79300000      -0.12421215       0.04708226      -0.10166340
Fe      15.12127950      11.41515606       9.99061254       2.70300000       0.12004990      -0.18901738      -0.50487776
Fe      14.02784718      12.03306569      13.85911703       2.54000000      -0.21987264      -0.00162940       0.11623273
Fe      12.03782485      16.01465198      12.03103264       2.83800000       0.15758837      -0.01658502       0.13849435
Fe      10.55194919      12.00186700       5.75573485       2.77700000      -0.28993312       0.42521534       0.01892346
Fe       7.45004317      10.37717291      10.77406878       2.20800000      -0.31358926      -0.07072553       0.33634877
Fe      14.13552274       7.29084130      14.19071718       2.85100000       0.14488039       0.07493690       0.09687060
Fe       6.56735137      10.89654978      13.08096715       2.50200000       0.16647654      -0.26109306       0.01893383
Fe      13.23068089      11.19927229      11.57344956       2.06000000       0.22667546       0.43349707       0.09273598
Fe      11.99327801      13.21257932      14.93673271       2.48200000       0.01681729      -0.01901858      -0.37968391
Fe       9.57577239      13.67103501      15.52044699       2.86700000      -0.09231485       0.26181865       0.22966063
Fe      12.47526857      10.50579985       9.23443903       2.59300000      -0.37971798       0.12500681       0.20388997
Fe      14.01223687      12.05110536       7.92442798       2.72100000       0.09269721       0.28462011      -0.09694785
Fe       8.68083672       6.87055392       9.08828583       2.60300000       0.47860903       0.24563023      -0.29905433
Fe      12.18519629       8.59134443       7.25156495       2.45100000      -0.37941538      -0.32025147       0.15855670
Fe       8.26289350      14.60706079      13.34682827       2.84700000      -0.10381726       0.03948293       0.01200898
Fe       9.08723634       7.85382866       5.00000000       2.87100000      -0.43346944      -0.09891945       0.00334873
Fe       8.47718238       9.60375708      14.57919122       2.43700000       0.00205786       0.13896191      -0.45706191
Fe      10.85556027       9.49098385       5.31280632       2.82200000       0.04871500      -0.32742296      -0.28588372
Fe       7.25063813      12.21213763       9.31648209       2.35100000       0.32723017       0.18740314      -0.24755313
Fe       8.21534475       6.48582499      11.48123340       2.68700000      -0.04436700      -0.30559615       0.11933960
Fe       7.81929305       8.55231013      16.42465794       2.94600000       0.08866554      -0.05119352      -0.08307968
Fe       5.28935092       9.16784362      11.69259179       2.81600000      -0.20054368       0.26929891      -0.00259890
Fe      12.61775491       8.00602454       9.62088732       2.02600000       0.39972593      -0.30951066      -0.06595771
Fe      14.85416385       9.83910775      14.90739305       2.97400000      -0.14755921      -0.01124488      -0.12971604
Fe       9.79989596       5.70440356      13.09275434       2.87400000       0.13320610      -0.03460691      -0.09210966
Fe      10.02843415      12.96430270      13.16358941       2.21000000       0.24058814       0.17891080      -0.00338224
Fe       9.64809010       8.18970244       7.18235041       2.08200000      -0.10214146      -0.23803672      -0.30595170
Fe       8.59617970      10.13090330       6.02252957       2.80200000      -0.10769909       0.10563568      -0.28682192
Fe       9.45816863      13.39895511       9.56186550       2.33000000      -0.21022009       0.39069054      -0.30568936
Fe       7.17274589       8.08856016       7.12817538       3.01100000       0.42837451      -0.14644927       0.07828522
Fe       5.41703897      11.56951870      11.03518505       2.64100000      -0.20760520       0.43960691       0.22559191
Fe       6.50380610      10.73219183      15.51120524       2.85600000       0.06531208      -0.12510279       0.16917525
Fe       6.19860677      13.35340132      12.78674080       2.81400000      -0.03229207      -0.00702047       0.20317274
Fe      10.96094441      12.23178476      11.00293332       2.16100000       0.85741022       0.70933157       0.53396454
Fe      12.40421547      13.66993979      12.36068456       2.37600000      -0.44156580      -0.41831228      -0.16015030
Fe      15.49965036      10.74018751      12.38328837       2.83700000       0.33022386      -0.28308997       0.45081365
Fe       9.68869214      10.99887597       9.80561840       2.16200000      -0.84213022      -0.44927462      -0.52342578
Fe       5.96786589       6.90626285      12.35622497       2.90400000      -0.05555792      -0.04239035       0.01485210
Fe       7.55539285      14.22782272       8.16009753       3.02100000       0.45657240       0.11186252       0.31943057
Fe      10.43539203      14.37620436       7.48832664       2.87400000      -0.16138185       0.23353182      -0.20317573
Fe      10.79150814       6.85707122      10.98534869       2.40600000       0.33423987       0.00819815       0.11683380
Fe       9.97310466      14.77145685      11.61006858       2.47700000       0.12071080      -0.16125868      -0.21700706
Fe      12.43345171       8.25795148      15.57228561       2.77800000       0.27409007      -0.02001953       0.29480786
Fe       7.96174396      12.30461127      14.34224267       2.53800000      -0.16272645      -0.13638208      -0.18932004
Fe      10.82423720      15.08449738      13.91314766       2.79100000       0.12594177       0.41960476       0.28980043
Fe      14.87914825       7.18163803       9.91488308       2.88200000      -0.08330273      -0.20772950      -0.22712565
Fe       7.83813093       6.96023843      14.07851213       2.76300000      -0.03919544      -0.05999926       0.12259720
Fe       9.04781687       8.71256348      10.67638096       1.59800000       0.04917141       0.09260434       0.31195005
Fe      11.17068398      12.07134316      16.95578716       2.94500000       0.16930054       0.02501972       0.10582821
Fe      10.58375837       8.69289970       9.18850655       1.28200000      -0.29282475       0.25408021      -0.25449689
Fe      13.35372321       9.37560494      13.25265166       2.42200000      -0.06903515       0.03652829      -0.12977714
Fe       8.10541479       9.64483137       8.48218258       2.46000000       0.21800910       0.29316053       0.31366682
Fe      10.49335797      10.42053849       7.58555650       2.10000000      -0.14055092      -0.38783316       0.08514923
Fe       8.09739595      12.67158833      11.57728815       2.51900000       0.23957171      -0.38995621       0.39008846
Fe      12.56415604      10.85579053       6.46940475       2.68200000       0.69999091       0.02352465       0.24135896
Fe      11.14714739       6.90568530       5.79727689       2.91000000       0.50985613      -0.05780091      -0.08566049
Fe      15.34617230      13.73312730       9.33674306       2.86900000       0.06184764      -0.03280571       0.09195192
Fe      13.13683522      12.90907022      10.06666103       2.20700000       0.17471012      -0.06243793      -0.53625836
Fe      12.59132014      10.66207632      15.54689999       2.47000000      -0.13560546      -0.05677380      -0.37605433
Fe       6.67642815      11.16168761       7.20945561       2.84300000      -0.19463728      -0.06976615      -0.26832367
Fe      11.61048296      14.74086579       9.89470927       2.49500000      -0.07685590      -0.30755503      -0.00343392
Fe      13.73580713      14.64422223      13.82849998       2.98000000       0.08343061      -0.05369610       0.15296850
Fe       5.00000000      12.23199958       8.70104062       2.88800000      -0.28149213       0.01504242      -0.15888757
Fe      12.67699408       5.60670575      10.02363257       2.93900000       0.06887529      -0.33042982       0.06515900
Fe      14.27903717       9.31398711       8.22503160       2.84500000       0.36276893       0.11715105      -0.08230761
Fe      14.92555433      13.09165706      11.79787541       2.79100000       0.17200718       0.22611353       0.18903035
Fe       7.73899927      14.80615699      10.67780210       2.67200000      -0.30137888       0.10442750      -0.12278907
Fe      11.44268026      12.51970908       8.32712434       2.41600000       0.03321381      -0.10376179       0.11764140
Fe       6.73855656       7.98405474      10.10451273       2.72600000      -0.05332793      -0.20143829      -0.10670831
Fe       9.91651376       7.50238035      15.20057453       2.75800000      -0.17043357      -0.19358038       0.11937109
Fe       5.65643322      13.85215461      10.43026657       2.83200000       0.05096960      -0.07517428      -0.17629449
Fe       8.91074899      12.21437450       7.43978407       2.46400000      -0.15561156       0.08941300       0.34434868
Fe      10.40178329       9.51491295      16.47771221       2.80700000       0.05423071      -0.15066585       0.12427547
Fe      12.52638196      13.30465758       6.29195046       2.80500000      -0.02863097       0.05775782      -0.15215883
97
Lattice="21.31659153 0.0 0.0 0.0 21.53076516 0.0 0.0 0.0 21.01090579" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="4.657221946602122 1.3616456952437725 2.1617895398101727 1.3616456952437725 7.231734146518228 1.9274833528813051 2.1617895398101727 1.9274833528813051 6.468441571653905" energy=-709.67140649 stress="-0.00014583634348835459 -4.263860120857907e-05 -6.769432195674191e-05 -4.263860120857907e-05 -0.00022645467128264317 -6.035725321701062e-05 -6.769432195674191e-05 -6.035725321701062e-05 -0.00020255291194921923" free_energy=-709.97930313 "energy_our GAP"=-713.7044099147192 "binding_energy_our GAP"=-3.877006183666751 "energy_GAP Dragoni"=-335615.8002083975 "binding_energy_GAP Dragoni"=0.8300426195692125 "energy_EAM Mendelev"=-333.9106301528441 "binding_energy_EAM Mendelev"=-3.4423776304416913 energy_Finnis-Sinclair=-345.8728152335018 binding_energy_Finnis-Sinclair=-3.565699126118575 pbc="T T T"
Fe      10.97334759      12.95254168       8.36513260       2.04300000      -0.67952238      -0.03596445      -0.21658957
Fe       8.84827974      13.59077334       9.68380200       2.31000000       0.68844121      -0.16518322       0.16993438
Fe       9.06636663      11.36911236       8.57213123       2.09800000      -0.08812702       0.00579848      -0.18700971
Fe       7.53386871      15.27897740       9.21337923       2.86700000       0.01269980       0.12828826      -0.14052460
Fe      14.95419280       6.88525553      12.16215152       2.83700000       0.11440185      -0.25624423      -0.01383941
Fe      11.28519148      10.67818878       8.57100933       1.41600000       0.37400834       0.34312843       0.41827934
Fe      11.75320971       8.52233220       8.80528754       1.77500000       0.06978502       0.23855395      -0.30502391
Fe      12.44451139      10.28572600      13.73216904       2.65700000      -0.01831218       0.19636480      -0.15154575
Fe      12.41307613      16.14039788      11.72035252       2.86400000      -0.09429457       0.17488483       0.01933286
Fe      14.16614640       8.17674784      14.44538288       2.74000000       0.34396901       0.38412955       0.34149844
Fe      13.23619723       9.67024487      16.01090579       2.87000000      -0.29659493       0.18633790      -0.16439282
Fe       8.86040589      13.96248088      14.29260476       2.88400000       0.02943866       0.17198999      -0.03496521
Fe       9.60221197       9.38730748      10.15171544       2.65500000       0.09093718      -0.04734648       0.02696038
Fe      12.38544348      11.40722621       5.00000000       2.96000000       0.31996672       0.23414070       0.22144237
Fe       6.84394823      12.95588661      12.80284111       2.84100000      -0.23566922       0.26069708      -0.21643147
Fe      13.45820145      13.94852138       5.76942631       2.86100000      -0.03048323      -0.08524051       0.03686910
Fe       6.39421292      13.35139905      10.49188115       2.74400000       0.05913917       0.01559442       0.22946864
Fe      10.03368666       9.88360659      14.75982465       2.72000000      -0.16016608      -0.16743367      -0.18645044
Fe      15.23910356      13.10553059      13.64879941       2.88200000       0.24959018       0.06673792      -0.38214533
Fe      10.37410015      11.40958011       6.39310674       2.38200000       0.31903905      -0.20647203      -0.13211211
Fe      11.06253330      13.69145192       6.10061552       2.82700000       0.02989200      -0.04034107      -0.33476649
Fe       9.31815020      13.29144975      12.03897122       2.51100000      -0.06000326       0.04400955       0.06798850
Fe      12.91012893      12.77409480      14.08648572       2.08600000      -0.09313836       0.01717260      -0.64439467
Fe      14.38654857       9.91042711       6.40219580       2.79000000      -0.00076326       0.08328706      -0.28129367
Fe      13.14333734      12.46257130       9.68724816       2.66200000       0.03424880      -0.09250897       0.06442336
Fe      13.69242648       7.74839243       7.55203033       2.76200000       0.09359147      -0.00184977      -0.07669433
Fe       5.00000000       8.61088461      11.70658791       2.86900000       0.02177477      -0.06309292      -0.16149991
Fe      11.58441269      11.43237916      15.98118714       2.76600000       0.17141663      -0.00531383       0.12128683
Fe      13.49031839      10.12429175       8.66634973       2.17400000      -0.09624075      -0.45462530      -0.53958024
Fe       9.12775174       7.45369660      14.09691197       2.80300000      -0.25743763      -0.08161399       0.00472807
Fe      14.83849654       9.35815827      12.40742648       2.41200000      -0.08099433       0.17855281      -0.12026561
Fe      14.94195670       6.30554476       9.49599052       2.93400000       0.11327054       0.14765456       0.02481395
Fe      13.26009356      15.02396626      14.16551211       2.89100000       0.02040375       0.29062806       0.02931214
Fe       8.04377715      10.97919538       6.43939380       2.83700000      -0.17682755       0.16368166      -0.23462686
Fe      12.37400346      10.04222720      10.95976025       2.73500000       0.01049199      -0.06688206       0.02212250
Fe      12.02055555       9.48563816       6.51469100       2.46700000      -0.11768303       0.34276332       0.20043987
Fe      11.78313056      16.53076516       9.36978254       2.86900000      -0.17041233       0.02988044       0.06834457
Fe       7.16226216      10.03570751       8.62118870       2.41400000      -0.00855229      -0.07674158       0.03159956
Fe       5.67051417      10.91239742      10.38365732       2.80300000      -0.11289040      -0.09938902       0.03575911
Fe      13.78480419      15.16263865       9.81970483       2.81600000       0.64957802      -0.15376533       0.06910293
Fe      10.58099943      12.25996912      13.96138502       2.08300000       0.30056528       0.08126286       0.32751490
Fe      15.13032128      10.50796854      10.31082429       2.37400000      -0.22459457       0.11037817       0.25313984
Fe       9.11771938      12.11764426      15.85839543       2.91600000       0.20688865       0.08902885       0.09392437
Fe       7.38390212       8.65617548       6.65541439       2.82700000       0.04534567      -0.04256654      -0.14986826
Fe      13.71934272      14.13145138      11.98059159       2.50000000      -0.42269946      -0.29518636      -0.03937136
Fe      15.58388023       8.91491000       8.39464487       2.78400000       0.36933369      -0.36265396      -0.02991833
Fe      12.45723541       6.14650127       8.98071390       2.58900000      -0.19863476       0.09071927       0.02478458
Fe       8.37158995       5.42644518       9.82062735       2.83000000      -0.02556590      -0.28904898       0.11286488
Fe       9.86013542       9.22247567       5.34989968       2.95900000      -0.13718885      -0.11137365       0.09295708
Fe       6.32234036      10.37139828      12.73268819       2.75800000      -0.18479226       0.22803133      -0.00031550
Fe       9.54462915       9.11077444       7.59856512       2.41100000       0.01603225       0.16152798       0.08716881
Fe      13.87584436      12.27516764      15.97443855       2.87200000       0.21590043      -0.25641093       0.65510351
Fe      10.62911747       5.23541521      10.65035686       2.76100000      -0.25626615      -0.29964358      -0.05050787
Fe      10.90827046       6.21650928      12.85113157       2.62300000       0.04033594       0.12401068       0.04956539
Fe      11.41383643       7.54083226      10.78601038       2.03400000      -0.14365623      -0.15181873       0.28065293
Fe       8.80115696      13.39095549       7.14906957       2.80400000      -0.02229163       0.07694426      -0.35192060
Fe      11.50583999      14.27647613      10.35926548       2.36300000      -0.12778686      -0.32563576       0.12319911
Fe       7.21071451       9.01345874      10.82796184       2.26900000      -0.48126999      -0.19896373      -0.14784568
Fe      10.37237158      10.73906765      12.30011753       1.38200000      -0.99527078       0.69454229      -0.26402716
Fe       5.38864308       8.50757956       9.35291012       2.90100000       0.00025132      -0.00252791      -0.11941427
Fe      15.43697435      11.41817576       8.15125247       2.73000000       0.00498639       0.55765644      -0.11593643
Fe       9.92765563       7.05698326       9.01979605       2.10200000       0.07523680      -0.17474194      -0.12585741
Fe       9.86424206      15.77547818      10.87308852       2.85300000      -0.43339702       0.01392265      -0.12040670
Fe      16.31659153      11.34253258      12.28170313       2.86900000      -0.01809289      -0.00420671       0.15115484
Fe      12.87635098       8.06987602      12.50041019       2.13200000       0.07028126      -0.68982941       0.15069048
Fe      10.07564284      15.19718574       8.26952699       2.77300000      -0.25808062       0.37411837       0.36903215
Fe      11.86233426      12.51767164      11.91656969       1.58000000      -0.22981761      -0.39809056       0.51793906
Fe      12.94548791      12.04124040       7.16207067       2.46000000      -0.17005649      -0.15846207      -0.10361098
Fe       6.51338131       6.66706723      10.91374698       2.84600000      -0.07826000      -0.22587571      -0.04564890
Fe      11.22358679      13.90665169      15.50509856       2.93300000      -0.33876275      -0.01217404      -0.00177644
Fe      16.22208466       8.37936830      10.65929265       2.82400000       0.09073164      -0.26788349      -0.00895715
Fe      13.93716924      11.63415921      12.10195230       2.20500000       0.36805105       0.38639916       0.02664658
Fe       8.43661514       5.43020417      12.52017608       2.91200000      -0.06643964      -0.06464143       0.00171171
Fe      11.29955515       7.14719285       6.86649168       2.79600000      -0.04554394      -0.24680340      -0.25104979
Fe       6.92617280       7.73431697      13.02935950       2.74900000      -0.14616200      -0.12708369       0.10885759
Fe      11.69980460       7.96481138      14.75368026       2.78400000       0.19948125      -0.23402945       0.19572121
Fe       7.95669128      11.41260299      10.93161824       2.66100000       0.15728713       0.18080110       0.04188965
Fe      13.00843268       5.78154691      11.31578809       2.74000000       0.23254609      -0.03443947       0.23296218
Fe      14.78819420      10.78098461      14.34205401       2.67000000       0.15663820      -0.14990518       0.22359034
Fe      10.45239750      11.83350660      10.35740296       1.26000000       0.21467584       0.28455386      -0.00521878
Fe      10.47378383       5.00000000       8.17338651       2.88900000      -0.02790735       0.01760630      -0.24809676
Fe       6.93881682      12.47882041       8.39186365       2.78000000      -0.31807198      -0.10149353       0.14946232
Fe      10.68233710       8.62320963      12.69845490       1.63300000      -0.02952814      -0.00887352      -0.18684650
Fe       8.53948795       9.42539612      12.58064592       1.88100000       0.26375926       0.01766566       0.54960898
Fe       7.56153546       9.38791029      14.77988120       2.91000000       0.11160671      -0.01238813       0.10387809
Fe       7.64050047      15.08526203      11.61131652       2.82800000       0.52362802      -0.15884190       0.16871437
Fe      13.84932904       8.13854606      10.18142423       2.41400000      -0.11515348       0.10522240       0.06971758
Fe      15.37359551      12.96233854      10.46091594       2.82700000      -0.09804948       0.26342998       0.07861067
Fe      13.13697215       6.03302437      13.80266826       2.89300000       0.08540307      -0.04919747       0.00856555
Fe      12.47688743      14.68239170       7.87951136       2.56400000       0.20322232      -0.14218973       0.12575120
Fe       7.64601763       7.62463371       8.88229622       2.55600000       0.02041722      -0.06355036       0.16640596
Fe       8.27517412      11.49055185      13.75555568       2.34800000       0.32120723       0.07447839      -0.22266554
Fe      11.17699591      14.59381661      13.04833263       2.64300000       0.11370901       0.09635307      -0.00211388
Fe      14.69088157      13.68354007       8.02848206       2.82800000       0.28147218       0.03456414      -0.24566358
Fe       8.95911024       7.25283415      11.37559649       2.39800000       0.14450482       0.22215888      -0.25030255
Fe       8.95200568       6.81229081       6.86364717       2.86100000      -0.09708639      -0.20747538      -0.12856257
Fe      15.00235769      12.16248735       5.87425549       2.86600000      -0.18104283      -0.02163730      -0.00543770
98
Lattice="20.657850249999996 0.0 0.0 0.0 21.718569199999997 0.0 0.0 0.0 21.303953890000003" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="8.23125934169387 -0.19884828336978091 -0.49639090311305156 -0.19884828336978091 8.897509149894411 -0.37751396988125097 -0.49639090311305156 -0.37751396988125097 10.666527396174985" energy=-717.36341967 stress="-0.0002583538510213168 6.241234499481719e-06 1.5580179910212308e-05 6.241234499481719e-06 -0.0002792653782306396 1.184899951325017e-05 1.5580179910212308e-05 1.184899951325017e-05 -0.00033478940650885825" free_energy=-717.64761178 "energy_our GAP"=-720.8758181529588 "binding_energy_our GAP"=-3.875104457303877 "energy_GAP Dragoni"=-339076.0742111615 "binding_energy_GAP Dragoni"=0.8268048687054943 "energy_EAM Mendelev"=-337.3433780829199 "binding_energy_EAM Mendelev"=-3.44227936819306 energy_Finnis-Sinclair=-348.6442268729142 binding_energy_Finnis-Sinclair=-3.5575941517644307 pbc="T T T"
Fe       9.12994205       8.96369532      13.42364350       2.23800000      -0.08054157       0.21994847       0.39280295
Fe      15.25937509      13.66182910      10.98967182       2.82400000       0.21578735       0.15476621      -0.14795929
Fe      11.75788607      10.49325423       7.15296398       2.47500000       0.04814315       0.14191406       0.20286583
Fe       8.16329716      12.91259404       6.38434115       2.89600000      -0.16902067      -0.23220713      -0.17428681
Fe      13.14089021       9.24758331       5.50008105       2.81100000       0.10146090      -0.19707412      -0.01762531
Fe       9.95541907       9.53431223      11.08255715       2.70100000       0.25837324      -0.19163030      -0.02476283
Fe       8.98300267      10.17687105       6.43050367       2.75000000      -0.05816516       0.05968630      -0.67814942
Fe      15.17002034      11.28213883      10.75845917       2.66900000      -0.05810740      -0.21493924       0.18345535
Fe      12.49462787      12.85010257       7.69191078       2.74900000       0.04697444       0.04413712       0.11596493
Fe      10.57890046      12.11105991       5.54089592       2.72000000      -0.19031080      -0.13622494      -0.16664702
Fe      13.46374963      14.63547879      12.19466660       2.68000000      -0.00805666       0.13333745       0.14080864
Fe       7.46047373      10.13193042      10.28308140       2.05000000      -0.23023006      -0.34768893      -0.74410349
Fe       5.83173013      13.20156842       8.58633797       2.96300000      -0.04672833       0.00587794      -0.14569175
Fe      13.49347454      10.80884167       9.13240173       2.10900000       0.20629254      -0.07927173      -0.25379131
Fe      12.46551369       7.53903101      14.92351356       2.79800000       0.54812881      -0.18809810       0.24183252
Fe      11.98077484      15.43708758       7.64075830       2.70900000       0.10489926       0.11791377       0.24282842
Fe      10.87808984       9.71801392       5.00000000       2.85500000       0.15710264       0.03880806      -0.06885243
Fe      11.63295228      15.18538818      13.86696766       2.62900000      -0.20521081      -0.10035088       0.20107126
Fe      10.72031024      13.85111486       9.36950341       2.70100000      -0.05885580      -0.03871054      -0.19503552
Fe       6.63858478       6.65817534       8.78218566       2.88900000       0.14076961      -0.22117348       0.06628217
Fe       7.27360949       8.67544991      12.02792815       2.34800000       0.13196483      -0.37569740       0.17057600
Fe      10.82066355       9.15649150      15.41501796       2.57100000      -0.17277357       0.26903777      -0.15659376
Fe      14.43446483      10.91233369       6.99740774       2.68800000      -0.25201189       0.05312778      -0.45346720
Fe      10.10311810       6.86749502      14.39181803       2.75200000      -0.14936702      -0.16714368      -0.08369818
Fe       7.03405308      12.45079853      10.41775504       1.97900000       0.24164648       0.03932579      -0.07405208
Fe      11.74903482       6.05705148      12.81796824       2.76700000       0.06577605      -0.19976150       0.32729812
Fe      13.86848073      14.18175898      14.45804519       2.81700000       0.09352191       0.22489462       0.20409515
Fe       8.93038874      13.56931509      11.34255050       2.20800000      -0.22029315      -0.01887138      -0.39555487
Fe       7.56173214      14.35267287      14.86482550       2.82700000      -0.18349741      -0.20592631      -0.05921576
Fe      11.14243596      14.43167802      11.68477072       2.32500000       0.24470225       0.00951547       0.01251851
Fe       8.54269159       8.30971585      15.69142515       2.86400000      -0.08790448      -0.07593759       0.16453048
Fe      13.09831286       9.76916510      16.30395389       2.89900000       0.07920326       0.02851767      -0.11776056
Fe       9.72597025      15.24004156      15.30681916       2.86300000      -0.11109061       0.17372565       0.05375900
Fe       9.26173812       5.00000000      12.49621043       2.96300000       0.01137493       0.02585128      -0.04313673
Fe       8.79503760       5.53683336       9.88685346       2.90600000       0.12688401      -0.05191244      -0.05171263
Fe      11.20739307       5.40806791      10.58980589       2.82400000      -0.35314432      -0.16604470      -0.04338735
Fe      11.13806657       8.21945490       7.00109699       2.78100000      -0.03736132      -0.22458791      -0.39912702
Fe      15.62509020       7.52480994      11.47969699       2.88600000       0.38124804      -0.19856677       0.10231063
Fe      14.69639628       8.53343789      14.78199572       2.83900000      -0.16128118       0.07021305       0.16029428
Fe       6.98337063       9.51878887      14.22592353       2.80100000      -0.70351456       0.10986540       0.05761347
Fe       5.00000000      12.94099157      11.15611987       2.87200000      -0.43179203       0.28726390      -0.27640288
Fe       9.15225396      15.76576941      10.52994952       2.60600000       0.05116430       0.01830214      -0.13235571
Fe      10.75632000      16.71856920      12.20945633       2.83900000      -0.12624672       0.22555458      -0.03362307
Fe       9.11610817      11.61981232       9.98817440       1.70500000       0.40203506       1.24181490      -0.22988380
Fe      12.94383041      10.18735991      14.03258043       2.50100000       0.03038146       0.08268437       0.26893405
Fe      11.10482114      11.58138692      15.60614302       2.53600000       0.53498471      -0.15058847       0.05994607
Fe       9.45825033       9.69417281       8.53898917       2.37000000       0.05674893      -0.15320320       0.67594916
Fe      13.28390474      14.70155218       9.73668846       2.60000000       0.01636937      -0.00051031      -0.42451008
Fe       7.12133812       6.33223066      11.34012443       2.83600000      -0.17930925      -0.05719331       0.09335859
Fe       8.35047148      11.21383800      12.44900651       2.64200000       0.10811144       0.18998970      -0.03690845
Fe      14.83583218      12.75552281       8.69990078       2.74000000      -0.00274573       0.32616046      -0.13572528
Fe      13.58080199       7.78767782      12.75818110       2.40800000       0.11114068       0.35623153       0.16958052
Fe      11.76272293       9.17365285       9.21707421       2.12300000       0.42309438      -0.24887938       0.41845872
Fe       5.37926720      10.87903486       9.48622148       2.88100000      -0.31206336      -0.02262554      -0.01555512
Fe       8.71515928       7.62820988       7.44357722       2.87000000      -0.14759913      -0.02127089      -0.19798431
Fe      15.65785025       9.64380123       8.90853298       2.91900000      -0.01716295       0.09776637      -0.06215934
Fe       9.63787781      13.11992801      13.79005480       2.75300000      -0.06374773      -0.12683368      -0.13828920
Fe      10.61505002      10.85268441      13.41194460       1.97500000       0.15401194      -0.72420007      -0.11797477
Fe      14.02237067       8.75356092      10.38373213       2.34000000      -0.01409070       0.18733845      -0.23373042
Fe       8.89598310      10.75049721      15.12955271       2.50700000      -0.30624412       0.08570552      -0.02484165
Fe      12.85050966      11.62223339       5.24738897       2.73100000       0.12021627       0.15116353      -0.05606300
Fe       8.23376659      13.94233165       8.63159757       2.62300000       0.36759666      -0.42180189       0.44381171
Fe      10.36258745       7.25123805       9.20178383       2.34900000      -0.21652304      -0.02943831       0.00546054
Fe       9.56567860       7.08927691      11.80783296       2.45500000       0.07309249       0.65434761      -0.09074972
Fe       7.43674589      11.38359230       8.08257471       2.52900000       0.25976719       0.30931146       0.18670283
Fe       6.85358961       9.04880818       8.09844621       2.78500000       0.14897387       0.14510353      -0.53642285
Fe       9.88003926      12.06919244       7.81110043       2.08600000      -0.34481096      -0.03444555      -0.62210340
Fe       7.06816120      12.02790744      14.38070474       2.73200000       0.00697184       0.12613452       0.40693660
Fe       6.92937123      13.54562047      12.63546150       2.61800000       0.23086369       0.16295601       0.28732356
Fe       5.73257002       8.35500072      10.14268445       2.84600000      -0.10635599      -0.01269447       0.59658467
Fe       6.88225359      14.83780831      10.49412878       2.91200000      -0.19701159      -0.10567232       0.17809477
Fe      13.70408830       6.13119773      10.94465004       2.80900000       0.18091167      -0.13332821       0.19030971
Fe      11.35498497       8.60860610      13.07049942       2.21800000      -0.06241279      -0.47873823      -0.05829812
Fe       8.91958025      15.34947993      12.99867587       2.70100000       0.29937182       0.08263718       0.13194511
Fe      15.26645477      10.83273783      14.69912524       2.80600000       0.23127226      -0.23364566       0.07486565
Fe      12.62911506      10.37612110      11.64475781       2.69400000      -0.18104915      -0.25071746      -0.38022760
Fe      12.16197314      12.72797227      13.41454119       2.45700000      -0.06420368      -0.15462870      -0.06625893
Fe      11.86018593       7.72534740      11.03669207       2.23200000       0.23487958       0.16644543      -0.25591075
Fe      13.00585763      12.65216020      10.70696693       2.43400000      -0.02203488       0.18428554       0.41769442
Fe       8.26718669       7.96340410       9.87872779       2.29700000      -0.15637562      -0.21982491       0.01011309
Fe      15.01713384       9.69569120      12.53502777       2.65400000      -0.05467175       0.33329832       0.44210094
Fe       9.57165211      15.92653709       8.21545500       2.86300000       0.08067954       0.08871265      -0.15989051
Fe      11.34594585      11.40747960       9.41395016       1.52500000      -0.41260706      -0.32519961       0.65519148
Fe      10.20148494      14.14629347       6.72481546       2.60700000      -0.04474307       0.43718138       0.43561071
Fe      14.44454194      12.26608912      12.93320772       2.61900000      -0.06410869      -0.32810408      -0.18308493
Fe      13.66649642       8.68558599       7.74048142       2.56100000       0.04324241       0.31554168      -0.07887720
Fe      14.63277217      13.10482135       6.07003749       2.82400000      -0.00931878       0.06779768       0.11715463
Fe       5.96925937      10.94935461      12.11967978       2.81900000      -0.09131886      -0.24291332       0.34528421
Fe      12.71476833       6.84694855       8.87245646       2.73400000       0.01345754      -0.41534611      -0.11528326
Fe       7.79554029       6.92562401      13.68570552       2.84400000      -0.11380705      -0.09635614      -0.04564398
Fe       9.06907912      12.98100117      16.14224098       2.82200000       0.12086121       0.09900907       0.06152175
Fe      10.78475495      12.05226965      11.54233169       1.60500000      -0.47103075       0.40422848      -0.08675958
Fe      11.42887784      16.21108984       9.90504172       2.74000000       0.13889636       0.23464198      -0.07790713
Fe      14.28241683      14.85395403       7.55954397       2.81300000      -0.09601730      -0.27008324       0.02930737
Fe      11.63369905      13.81667922      15.80965225       2.83000000      -0.04647770       0.10819164      -0.14777273
Fe      13.47610254      12.11377080      15.50893860       2.65400000       0.11543174       0.06338039       0.10023787
Fe      15.13653866       7.13461716       9.09774898       2.88200000       0.02700252      -0.22621859      -0.31520324
Fe      12.48631949      14.09293067       5.63175552       2.82400000       0.10756259      -0.03736316      -0.01237411
99
Lattice="21.821260449999997 0.0 0.0 0.0 21.75926895 0.0 0.0 0.0 20.55107705" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="8.955166681966961 0.6252595196036396 4.459349907105397 0.6252595196036396 10.04550706226241 2.0942700762912883 4.459349907105397 2.0942700762912883 4.205990790039295" energy=-725.61022923 stress="-0.000270544716713919 -1.888972764119365e-05 -0.00013472150772754555 -1.888972764119365e-05 -0.00030348501138233565 -6.327003445436869e-05 -0.00013472150772754555 -6.327003445436869e-05 -0.00012706727046007336" free_energy=-725.90466745 "energy_our GAP"=-728.8342519382794 "binding_energy_our GAP"=-3.881190902656223 "energy_GAP Dragoni"=-342535.8346703029 "binding_energy_GAP Dragoni"=0.8288198362693038 "energy_EAM Mendelev"=-342.4580339362711 "binding_energy_EAM Mendelev"=-3.4591720599623343 energy_Finnis-Sinclair=-354.6744403805868 binding_energy_Finnis-Sinclair=-3.5825701048544123 pbc="T T T"
Fe      12.69468105      14.32730826      10.06995743       2.48300000      -0.27020151      -0.26093348      -0.20609522
Fe      10.78149923      12.18457793      10.38655998       2.24000000      -0.07228704       0.27887910       0.10147256
Fe      15.78738802       7.88050283      10.91112496       2.80100000       0.10352702       0.00338891       0.09943537
Fe       8.60592777      11.15092574       5.70232774       2.74500000      -0.05469671      -0.13284203      -0.12994906
Fe       8.48397284       8.93306509      13.79751896       2.81700000      -0.16439977      -0.22549981      -0.01270856
Fe      13.32659321      14.55528756       7.83575101       2.70100000      -0.11653503       0.24770286      -0.11699720
Fe      11.60757142      15.28252015       6.30851133       2.89100000      -0.24044729      -0.09102484      -0.02412645
Fe      12.12191938       8.77387531       5.52860490       2.81500000       0.02166184      -0.25376769       0.02363347
Fe      12.92385123      11.86261473      10.99744228       2.36500000       0.21019823      -0.12701335       0.16859965
Fe      14.90438915      12.60593247       9.31132703       2.59700000       0.00483162       0.25115359       0.34931529
Fe      14.99666480      10.74219178      14.48730178       2.75000000       0.30718025      -0.21761781      -0.04186671
Fe       6.32127402      12.55640382       9.17723001       2.96200000      -0.24623828       0.11822085      -0.12609070
Fe       6.31575520      11.66494258       6.55312568       2.88800000      -0.20231080       0.05944145       0.01103077
Fe      14.31478625      12.17139127       6.96664571       2.73400000      -0.00178335      -0.22192000      -0.29480650
Fe      14.67162757      13.68889128      11.54149648       2.47000000      -0.38182688       0.02862277       0.10016676
Fe      11.85397824      15.89397611      13.79295729       2.87300000       0.03327469       0.05490243      -0.05063691
Fe       8.43294688       7.27705105       7.10234977       2.78700000      -0.00786036      -0.33342604      -0.09276319
Fe      12.11371187      12.90373954       6.19464519       2.57400000       0.07572058       0.12075853       0.03667170
Fe       6.90607538      12.38069739      11.85206412       2.74400000       0.16961138       0.08993913      -0.08763753
Fe      15.23846306       8.41078104       8.55710756       2.72900000      -0.09243221      -0.10938992      -0.06154434
Fe      10.27715354      14.53213933      10.46787317       2.31800000      -0.55876325       0.19576439       0.18557473
Fe       7.61082945       6.62195670       9.62956271       2.85400000       0.01636510      -0.25924900      -0.20560396
Fe       8.41896753      15.02081689       8.97996563       2.68200000       0.08041013       0.19698274      -0.39674565
Fe       6.63136286      10.10370605      12.59438998       2.74500000      -0.03584507      -0.40035498       0.19842362
Fe      14.92710563      11.00462991      11.81238805       2.37100000       0.14418215       0.21901704      -0.27818003
Fe      13.18967323      16.64893784       9.36620931       2.92200000       0.24044731       0.02002672      -0.14257732
Fe      12.55746246       8.28948982       8.12969565       2.36200000      -0.38884588       0.54034947       0.52372799
Fe       5.86648674       7.86550498       8.01095623       2.86400000      -0.13762671      -0.47688223      -0.15753015
Fe       7.79516701      14.67239355      11.27375206       2.79400000      -0.26037219       0.17823759      -0.11544239
Fe       8.03032717      11.01354613       8.06228184       2.23200000      -0.40692243      -0.14674622      -0.45322407
Fe       7.20108538       9.31925756       6.47705482       2.80500000      -0.05899079      -0.00348845      -0.36369996
Fe      11.14330427      11.90540369      13.22000176       2.47600000       0.10402539      -0.08798996      -0.40685994
Fe      10.00880599       7.72297580       9.07895707       2.60600000       0.11183863       0.21490971       0.05126425
Fe      12.45742030      12.39615902       8.62132852       2.26900000       0.23283884      -0.22015694      -0.12071205
Fe      11.29464303       5.91983586      12.70160058       2.80900000       0.08369243       0.03936583      -0.03876295
Fe       5.82839061       8.54154618      10.43630695       2.79200000      -0.14000830      -0.15165755      -0.01314392
Fe      13.74692827       9.04642927      10.75078595       2.56100000      -0.56279671       0.00936557       0.40499417
Fe      13.99486865      10.45962107       8.82816816       2.35300000      -0.06752794      -0.09057039       0.15453970
Fe      14.36944103       9.44994847       6.54335986       2.67900000       0.12154462      -0.02696088      -0.08979991
Fe      15.04415813      15.00098994       9.56704405       2.91000000       0.20272242       0.11048506       0.07507511
Fe       9.53461484       8.69731882       5.04665986       2.94400000      -0.07958536      -0.09328935      -0.20838316
Fe       9.33740527      13.03472737      12.12994699       2.30500000       0.10483623       0.55710204       0.29591275
Fe       9.83468789      13.32342812       5.73612878       2.76300000       0.20465418       0.37576607      -0.33147320
Fe       8.68735061       6.48433600      12.82935794       2.86400000       0.07849677      -0.04029869       0.16946800
Fe       9.05732009      10.63612013      12.02153430       2.40200000       0.81827208      -0.28780885      -0.50919793
Fe      12.27746247      10.57409934       7.07425407       2.18000000       0.22059109      -0.15336330      -0.09121497
Fe      10.50827595       7.39527951      14.53229164       2.93600000      -0.05847243       0.10346725       0.09564129
Fe       8.14716938       8.35914492      11.19774450       2.40900000       0.34891952      -0.05595097      -0.08857234
Fe      12.49804827       7.99760366      13.11440210       2.35600000      -0.29169565       0.20373592      -0.06585599
Fe       8.58593330      12.62777104       9.80627055       2.51100000       0.13427387       0.40030027      -0.15485131
Fe      13.88486099       6.62378661       9.36733276       2.73300000       0.18213047      -0.06880027       0.29305158
Fe      14.12266332      14.73939125      13.78589813       2.81000000       0.10570981       0.16417171      -0.08144631
Fe       9.98598484       9.32447071       7.15575651       2.64100000       0.08606118       0.14205428       0.76628973
Fe      10.60020239      13.89912140       8.15633768       2.44400000       0.05612913      -0.15716845      -0.01267051
Fe      13.62453895       7.02033051       6.71176239       2.87800000       0.15456267      -0.47036621      -0.19363766
Fe      10.88603207       7.01956789       6.68292730       2.82900000      -0.24124778      -0.10257874       0.03024277
Fe      14.63943593      12.95483024      15.44568263       2.87800000       0.06732029       0.10475955       0.10470140
Fe      15.99623368      12.73428774      13.38984197       2.86500000       0.19422276      -0.05574886       0.11996873
Fe      14.88553817       8.68138374      13.09225550       2.75700000       0.25214482       0.00899567      -0.12660210
Fe      13.55979767      12.47279716      13.31182930       2.31200000       0.37101548       0.36777847       0.11774636
Fe       9.28036293      16.75926895      10.41508117       2.90000000      -0.19724285      -0.07515490       0.16743965
Fe       9.38056382       5.42654382       8.32904279       2.86500000      -0.18737334       0.00320412      -0.20921954
Fe      10.19886982      11.71114479       7.60854376       2.50100000       0.31336866      -0.21800608       0.42371079
Fe      11.88711880       7.50474699      10.59984860       2.53800000      -0.05954238       0.05421012       0.14165072
Fe       9.54628080      10.07165161       9.69615490       2.00900000      -0.19394807       0.47524372       0.52008270
Fe      11.68128432       5.89640975       8.65339071       2.63200000       0.01162813       0.00992170      -0.01910463
Fe      16.67692442      12.37234434      10.97539944       2.91300000       0.33961593       0.03283671       0.02103692
Fe      12.25461177      13.64779474      14.97505692       2.74500000      -0.39393008      -0.00417069       0.16577112
Fe      10.96480488      16.11985891       8.65378358       2.71600000       0.17861999       0.16933208       0.13760683
Fe       9.63878653      15.53545113      12.60835038       2.70800000      -0.00328697      -0.06550698       0.21988203
Fe       6.53701333       7.73039033      12.68827353       2.80900000      -0.25843358      -0.26730082       0.37182975
Fe      10.22819235       8.14002182      12.24927799       2.29000000      -0.20471078       0.33254452      -0.47355871
Fe      16.21906844      10.15268477      10.02403795       2.67700000       0.06432366       0.16528917       0.06640617
Fe       7.67062901      13.94223374      13.62882374       2.88300000       0.10395708       0.12594449       0.01247832
Fe      11.55063783      16.46458952      11.24301921       2.70800000       0.05191316       0.01264922      -0.21329437
Fe      13.77553133      15.93241588      11.67463060       2.81200000       0.06732311       0.13674721       0.23050941
Fe      11.91298256      14.08782536      12.34196695       2.61300000      -0.00570224      -0.42268738      -0.07564835
Fe       9.82720112       5.97243405      10.70083340       2.71800000       0.19634832       0.05676741      -0.06476242
Fe      16.82126045      10.26828099      12.76947055       2.94100000       0.25599683      -0.01266824       0.00085246
Fe       5.00000000      10.77399675      10.79020260       2.91500000       0.01239808       0.41675089       0.08849907
Fe      12.69630042      11.30977664      15.34883726       2.64500000      -0.19007421       0.02765321       0.12850324
Fe       8.50449035      11.59198524      13.98651816       2.70000000      -0.26510345       0.09384886       0.40355810
Fe      16.11080337      10.74966828       7.70148789       2.88900000       0.17606820       0.07101147       0.17429232
Fe      13.40333457      11.04409856       5.00000000       2.85800000      -0.15095678       0.05217090      -0.25989547
Fe      13.03355808      10.26536443      13.15561928       2.09400000       0.21129359      -0.51154258      -0.43487793
Fe       7.78698968       8.79870725       8.78638355       2.13100000       0.03542023      -0.16503557      -0.43153792
Fe       8.02110944      13.29068496       7.28006945       2.69500000       0.26695532       0.11596091       0.27664564
Fe      10.80803752       9.78727228      14.19584583       2.58400000      -0.18619177      -0.13886594      -0.09717037
Fe      11.68889650      10.11802068       9.28448955       1.68900000       0.33800205      -0.11862698      -0.02878571
Fe      10.00042089      13.85805843      14.30843711       2.60300000      -0.01588629       0.24353891       0.14234309
Fe      10.33370335      11.81306864      15.55107705       2.84500000       0.15102650       0.01478529       0.29079768
Fe      13.24267814       8.98090390      15.20686336       2.94600000      -0.16896741      -0.22270209      -0.10058271
Fe       9.28522482      15.49929729       6.80977004       2.88500000      -0.15341791      -0.01455966      -0.10737501
Fe      12.28258996       5.00000000      10.77235402       2.85500000       0.02280426       0.25912273      -0.06761897
Fe      11.44782715       9.98340530      11.54928362       2.14400000      -0.39765482      -0.46288995      -0.15276437
Fe      13.83088389       6.60982215      11.81525590       2.73400000       0.27489466      -0.40075458      -0.07140329
Fe      10.93068804      10.90341091       5.13639549       2.77700000      -0.46074867       0.07650849       0.00212077
Fe       5.66076541      10.24368852       8.44528047       2.74600000      -0.01957362      -0.09399237      -0.11665761
Fe       7.27536971      10.55753363      10.30531629       2.20800000      -0.06290580       0.16564301       0.35270299
100
Lattice="20.186616859999997 0.0 0.0 0.0 20.525040939999997 0.0 0.0 0.0 22.610337939999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="4.034596157633311 1.8839296493981577 -3.7251834562152832 1.8839296493981577 5.757599115288234 0.7059996083011411 -3.7251834562152832 0.7059996083011411 6.480739315940556" energy=-733.72774201 stress="-0.00012107936009148388 -5.653725614518717e-05 0.00011179379830830697 -5.653725614518717e-05 -0.0001727871611693911 -2.1187245874958657e-05 0.00011179379830830697 -2.1187245874958657e-05 -0.00019448880101895945" free_energy=-733.99919063 "energy_our GAP"=-736.549956390186 "binding_energy_our GAP"=-3.884728325767382 "energy_GAP Dragoni"=-345995.8439908457 "binding_energy_GAP Dragoni"=0.8283058904676182 "energy_EAM Mendelev"=-345.1404353411147 "binding_energy_EAM Mendelev"=-3.451404353411147 energy_Finnis-Sinclair=-356.5787654229861 binding_energy_Finnis-Sinclair=-3.565787654229861 pbc="T T T"
Fe      10.96637947       9.28624751      10.92242560       2.31300000       0.43969328       0.15100982      -0.19616762
Fe       9.23062175       6.16450295      15.53795735       2.86600000       0.04108749      -0.17878977      -0.01612740
Fe      13.99841904      13.81001049      13.73147093       2.88500000       0.20346324      -0.03261057       0.15501155
Fe      13.91813109       8.06052105       8.63148822       2.87100000       0.15126773      -0.15047799      -0.23020628
Fe       9.10062595      13.25955629      13.46011857       2.49700000       0.04586715      -0.22573015       0.12820416
Fe       9.46927619       6.07885880      13.13056595       2.55000000       0.11948268       0.50328502       0.31318273
Fe      13.58789074       8.27030294      11.07711416       2.66000000      -0.62674758       0.00996972       0.04003284
Fe      15.18661686      12.29979154      10.65548937       2.86100000      -0.11391939       0.09653098      -0.22282358
Fe      12.12291752       9.18331798      13.13316726       2.34900000       0.29628038      -0.15401910      -0.26580150
Fe       7.42173830      11.51602453       9.03778500       2.48600000       0.02232229      -0.06835077       0.02380153
Fe       8.52154310      10.32760454      16.39397142       2.46600000       0.22291322       0.15281031      -0.04390362
Fe      13.01723603      12.99755456      11.71907339       2.40200000      -0.29602650       0.18191779       0.08112115
Fe       9.33894628      15.21485361       9.90141216       2.80300000       0.20916705       0.01519542      -0.19728329
Fe      10.62498384      10.40314658      17.54859900       2.79800000      -0.06744397       0.13108082       0.42637607
Fe       7.14033315       6.18005854      14.21496019       2.87600000      -0.06024574      -0.07077594       0.03876462
Fe       5.56419093       6.31613448      12.29180325       2.89600000      -0.14921850      -0.01103298      -0.00498713
Fe       9.60173198       7.76735882       6.42929314       2.76600000      -0.28848988      -0.12364311      -0.10535812
Fe      10.80455749      11.87356057       5.64045570       2.99100000      -0.24715174      -0.08969772       0.17989899
Fe       9.03039703      12.47871324      17.41388579       2.92000000       0.10495469       0.02006260       0.09382526
Fe       7.71974588       5.18105263      11.71934304       2.83300000       0.28130612      -0.17420837       0.06945660
Fe       8.10779689       9.06716453      10.32827385       2.56300000       0.37532225       0.14129651       0.16386107
Fe      11.41266136       7.19004058      12.06201434       2.23500000       0.12415620      -0.22162464       0.19557628
Fe      10.25561923       8.37078874       8.77384398       2.16700000      -0.45728689      -0.14211123       0.08082573
Fe      11.97332562       8.35131639      16.92570019       2.85700000      -0.09331560       0.07071513       0.22963353
Fe       5.65321610      13.18513671       9.56273619       2.78600000      -0.09352769       0.02681013      -0.20251740
Fe       5.02756011      11.04762428       8.64152649       2.89000000       0.05335480       0.03051841      -0.07192109
Fe      13.39088198      12.16529172       9.08199010       2.54800000       0.44654532       0.07347135       0.34813674
Fe      10.34427973      13.76555659      11.57777411       2.44100000       0.17978994       0.13416121      -0.01636107
Fe      10.86798332       9.19486942       5.00000000       2.86800000       0.33866449       0.17847383      -0.42168341
Fe      11.54923145      13.43294863      13.72624395       2.32600000       0.26757689       0.27238420       0.25212914
Fe       7.70737767       7.52379950      12.28180405       2.20700000      -0.31867017      -0.63039302      -0.17512491
Fe      15.03635837      11.73255108      12.98010680       2.68000000       0.07410460       0.24835467      -0.11426923
Fe       8.59319394       5.00000000       9.48348007       2.82300000      -0.03278600      -0.25687106      -0.05845116
Fe      11.44469945      12.82260884      17.61033794       2.86400000      -0.07507221      -0.16116410       0.21288491
Fe       7.35129650       9.69371494      12.63075976       2.11900000       0.01405355       0.45207036       0.07117203
Fe       9.72532511       8.80441556      12.69989178       2.25800000      -0.14755088      -0.08030065       0.24446395
Fe       7.55089526      13.48569032      11.02057818       2.59500000       0.28087334      -0.40034642       0.17603552
Fe      12.32433048      15.20301499      12.15977014       2.91100000       0.14211209      -0.09801461      -0.15946105
Fe      12.33444248       9.77721438       9.04397077       2.41100000       0.09211239       0.31169355      -0.20310880
Fe       9.58880963       8.16132092      16.79442381       2.74600000       0.03062472      -0.09088038       0.14302965
Fe      10.87808135      11.32060214      12.75258135       2.24800000       0.17993904      -0.19840113      -0.12144170
Fe      14.78268332      11.32653714      15.31771290       2.88700000      -0.27219210      -0.09701291       0.01396461
Fe      12.72651157      10.87535056      16.59520189       2.68300000      -0.09009581      -0.03765598      -0.19614267
Fe      11.39950370      11.74455202      10.40448833       2.24400000      -0.76515115       0.08332110       0.34013846
Fe      11.20231813       7.35817504      14.75305343       2.63700000      -0.23984416      -0.14821768      -0.44293960
Fe      11.98941064       8.00582386       7.09864900       2.87700000       0.12024903      -0.31172879       0.02641617
Fe       9.42524624      12.86676083       9.47253487       2.10000000      -0.04090405       0.15164245       0.00729500
Fe       6.61909314      10.31828201      14.87296254       2.36000000       0.11841315       0.09085519       0.38084677
Fe      10.31419268      14.22222803      15.82577714       2.73700000      -0.07100695       0.42550494       0.05782299
Fe       6.36307769      12.72701018       7.11358215       2.90000000      -0.22456131      -0.03317305       0.21954263
Fe       6.62883301      14.24800099      13.35465874       2.76200000       0.15294839       0.15966946       0.23447100
Fe      12.37751885      15.40278218      14.90689400       2.91700000       0.03226095      -0.09419611      -0.33477030
Fe       8.18328608       7.12078507       8.37037685       2.47700000      -0.24308448       0.12580558       0.01261541
Fe      12.94093594      10.65202364       6.95162636       3.02300000      -0.23580465      -0.19913415       0.12109717
Fe       7.78390786      12.78780885      15.39138209       2.54000000       0.48344584      -0.07568424      -0.38191467
Fe       7.11032442      11.97412769      13.01136072       2.22000000      -0.33669546      -0.09434571       0.00383165
Fe       9.76685736      10.60125729       9.22219993       1.46500000       0.21810015       0.32916867      -0.06789109
Fe       6.72472074       6.79377658      10.15779549       2.70900000      -0.03828060      -0.24533784       0.03162108
Fe       7.68563391      14.13540092       8.50421709       2.74100000      -0.24155207      -0.15048548      -0.24587575
Fe       8.30068258      15.17199504      14.85577393       2.87300000      -0.14371597       0.08270362      -0.19168423
Fe       6.96217394       8.33469724      16.28056545       2.97500000       0.03083075      -0.11589416       0.09274749
Fe       5.41477324      12.46318902      14.62170499       2.91700000      -0.16379658      -0.04417939      -0.01057374
Fe      10.54869415      11.98913167      15.46790720       2.48300000      -0.21656277      -0.61531452      -0.25481434
Fe      13.40544141       9.00696711      15.17436215       2.65400000      -0.08160518       0.11435579       0.12450161
Fe       8.87990096      11.27332642      11.39659105       2.56400000       0.01263946       0.23470823       0.10850199
Fe       8.63775787      10.06357208       5.48377236       2.91700000       0.08913091      -0.29577640      -0.26429828
Fe      13.43409875       7.14460670      13.50487802       2.77000000       0.35171969       0.03600043      -0.11601826
Fe       6.12771365      10.95928637      10.85947070       2.49000000       0.05491562      -0.00682696       0.05473536
Fe       9.41059191       6.97645527      10.57941484       2.44800000      -0.03111334       0.38729393       0.23543268
Fe      11.99676137       7.01798649       9.63887348       2.50700000       0.10527888       0.28579555       0.36088644
Fe      14.56674441       9.35283198      13.10059043       2.81600000       0.40353902       0.21467658       0.34799949
Fe      13.94886264      14.34362143       9.95176781       2.90100000      -0.06679338       0.09932868       0.01806830
Fe       6.23000568       8.93441019       8.90045158       2.71800000      -0.38967219       0.10649189      -0.24017938
Fe       8.47850086       8.28135462      14.58773479       2.44000000       0.03260347       0.12911125       0.27332399
Fe       9.94026396      14.14032360       7.49277149       2.91500000       0.35946885       0.24347896       0.12462003
Fe       6.47285306      10.40915425       6.73138511       2.73900000      -0.11214356       0.44838308       0.09265293
Fe       5.57095534       8.62871556      11.37655997       2.74700000       0.02344028      -0.16654297      -0.24332179
Fe      10.85891849       9.65830345      15.16149711       2.50200000      -0.33973336       0.38905879      -0.30645927
Fe       8.47259447      15.38249600      12.19744265       2.75100000      -0.25587535       0.04913237       0.27598337
Fe      10.58606336      10.02091393       7.05091259       2.12400000       0.27659411       0.28527139      -0.09474747
Fe      10.42385591       6.01258104       8.22223786       2.86200000      -0.08976327      -0.16747022      -0.07605348
Fe       8.73843461      12.02713992       7.02549475       2.67700000       0.10247528      -0.22887544       0.29933005
Fe       7.13062774       8.06660684       6.43218300       2.90900000      -0.04615704       0.09955211      -0.11527364
Fe      11.22919703      12.12075971       7.99295973       2.19400000       0.19922005       0.19947163      -0.44229163
Fe      12.88402881      13.19535408      15.78474914       2.64700000      -0.21859667      -0.00942961       0.09048561
Fe       5.11952823      12.83562755      11.98404527       2.82900000      -0.02596550      -0.01758912       0.19399898
Fe      12.83775468      11.33814045      14.05078769       2.48000000       0.16000423      -0.08340492       0.08407923
Fe      11.75748909       5.34777618      13.52565013       2.92200000       0.06776992      -0.41468001      -0.21773476
Fe      10.61781414       5.10386789      11.05133316       2.87500000       0.28783025      -0.15865572      -0.09910063
Fe      10.36046973      15.52504094      13.59839703       2.65200000      -0.07172972       0.15510049       0.00836247
Fe      13.30314190      10.65764745      11.49908802       2.42000000      -0.27466005      -0.03670180      -0.28936806
Fe      14.67362330      10.11661792       9.66782615       2.81600000       0.40963667      -0.10844253      -0.08763346
Fe      13.28048649       5.88236807      11.41344661       2.93300000      -0.13566193      -0.31125616       0.06392281
Fe       5.83488833       8.21892478      13.84750352       2.77200000      -0.00430660      -0.22458481       0.27137244
Fe       8.33429469       9.53902403       7.84922084       2.11400000      -0.10980653      -0.37840526      -0.43079411
Fe       6.51343303      11.54322889      16.87997266       2.93100000      -0.18797397      -0.14707074       0.22912505
Fe      11.62875400      14.18095070       9.58610321       2.58100000       0.18664359      -0.20609024       0.19467527
Fe       8.94908887      10.75360020      14.06979240       2.29600000      -0.08822464       0.51892798      -0.58334236
Fe       5.00000000      10.49828614      13.03980389       2.84800000      -0.34886605       0.16230692       0.04564871
Fe      12.60745947      13.86212660       7.47788125       2.92600000       0.25315571      -0.02532228      -0.14731998
101
Lattice="21.16691755 0.0 0.0 0.0 21.657372480000003 0.0 0.0 0.0 21.02110294" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="11.41959104937252 -0.556003921053562 -0.9161402869045342 -0.556003921053562 8.442013149777031 0.18958629984918743 -0.9161402869045342 0.18958629984918743 5.025271398236371" energy=-740.07206877 stress="-0.0003351434124234601 1.6317664145508422e-05 2.688698576720612e-05 1.6317664145508422e-05 -0.0002477571291745565 -5.563999551777757e-06 2.688698576720612e-05 -5.563999551777757e-06 -0.00014748221696183174" free_energy=-740.36031325 "energy_our GAP"=-743.5998440817511 "binding_energy_our GAP"=-3.881603455744246 "energy_GAP Dragoni"=-349457.5268361035 "binding_energy_GAP Dragoni"=0.8112325701772534 "energy_EAM Mendelev"=-349.1600505137862 "binding_energy_EAM Mendelev"=-3.457030203106794 energy_Finnis-Sinclair=-360.7561630238475 binding_energy_Finnis-Sinclair=-3.5718431982559156 pbc="T T T"
Fe       5.96240876       8.33855313      11.49507835       2.72900000      -0.24335621      -0.14404399      -0.00020267
Fe       5.52412826       9.60699514      13.57737921       2.88200000       0.16090499      -0.11423088       0.15487999
Fe      10.63584598       8.24045914      11.17124079       2.31200000      -0.02947682       0.26340937      -0.53399648
Fe       7.25406111       7.47188271       6.94366044       2.86400000       0.04928367      -0.21475714      -0.07772323
Fe       7.67283084       9.25859281      14.97123480       2.77800000      -0.17963920      -0.23767055       0.27490617
Fe      12.94724628      10.50006450       5.00000000       2.87400000       0.13053736       0.01919821      -0.24104977
Fe      14.29834004      14.06566607       8.45237440       2.75600000      -0.05303490       0.20530608       0.11640463
Fe       9.11385253      16.38184242       8.29306564       2.85800000      -0.12648889      -0.00079191      -0.07939627
Fe      10.76773220      12.68449028      15.92796837       2.87000000       0.12676450       0.18815951       0.03236879
Fe      10.73032008      14.94501154      11.74098113       2.40800000       0.00366928       0.19934450       0.03806920
Fe      14.51638158       9.96777059      12.03888320       2.63400000      -0.47605937       0.25097488      -0.36388172
Fe       6.81138741      14.20634813      11.83302713       2.60500000       0.00671197      -0.07227968       0.18211903
Fe      12.93006234      14.05192268      12.58062200       2.65700000      -0.20555928       0.14238842      -0.35731016
Fe       9.55124328      12.63501963       6.49379970       2.59600000      -0.06602958      -0.05548556       0.23087593
Fe       8.00150806       5.62395905       8.26050416       2.83900000       0.02721310      -0.04727398      -0.01928081
Fe      13.97227526      10.02306784       9.67299550       2.16800000       0.29562588      -0.08342304      -0.09670381
Fe      11.61188035      11.30138584       6.87335480       2.06100000      -0.11827568       0.19057550      -0.00970228
Fe       9.50066219      10.42812958      10.34349923       2.33000000      -0.25581892      -0.11965471      -1.11537494
Fe      13.45477505      16.36797358       9.25212417       2.87800000       0.15084592      -0.06516666       0.03295258
Fe      11.55804784       9.65196462       8.80977691       2.14900000       0.03513545       0.19098699      -0.09492381
Fe       7.22593239      11.93502523      10.92136508       2.37500000      -0.14757401       0.07403759       0.06647490
Fe      11.55942522      16.12388933       7.81805847       2.75100000       0.11866645      -0.13603560       0.12741215
Fe       8.11138533      10.81600924       5.51451690       2.83300000       0.18545656       0.09670720      -0.28640291
Fe      15.22277804       8.07740186      10.38854475       2.94400000      -0.03232759       0.02795213      -0.04263066
Fe       9.73981004       8.75640628      13.61392987       2.49200000       0.00204839       0.56611344      -0.33642344
Fe       7.08636701       9.80956193       7.51850128       2.59800000       0.05882530       0.16967209       0.12204970
Fe      10.63158024      12.98466743      13.51316323       2.46900000      -0.24604597      -0.10371066      -0.21709146
Fe      11.33533168      12.64625550      11.13456117       2.05300000       0.52875688      -0.46758050      -0.16349295
Fe       6.84888699      12.35639604       6.77591757       2.84000000      -0.13095267      -0.04523384       0.15355443
Fe      12.24355294      14.41535255       9.88886122       2.56500000       0.50470483      -0.08186079      -0.18781660
Fe       8.77968614      14.91234009      13.13930408       2.76100000      -0.16364732       0.16150927      -0.09645779
Fe      12.02084420       8.32840640      15.09380806       2.84500000      -0.11849103      -0.05116270       0.26262671
Fe       8.27730221      12.07844590       8.66997158       2.44800000      -0.04036672       0.20021165       0.11122193
Fe       6.84941431       7.46680235       9.32524660       2.59800000       0.18592261       0.18253154      -0.08601338
Fe      12.03455856       9.29941376      12.87486462       2.21000000       0.29454071      -0.04130823       0.22185854
Fe       5.68839345      12.01435106      12.88305803       2.66500000       0.03497385       0.32730967       0.06287277
Fe      11.36902896       7.36425366       8.93909961       2.32300000      -0.29544881      -0.40490772       0.03428574
Fe       8.71793276      13.65477318      15.16133201       2.80300000       0.01674379      -0.10071664       0.23012039
Fe       9.07732595       8.62104313       5.95856832       2.67600000      -0.20702404      -0.31110463       0.11367571
Fe      13.19720078       5.83070492       9.40363649       2.84300000       0.43559206      -0.11360406      -0.19341393
Fe      12.33794798       6.44064887       6.90934964       2.90100000      -0.03480990      -0.28984838       0.19105183
Fe       9.86668085      14.30712515       8.95627483       2.51600000      -0.41266734       0.20738062      -0.14854564
Fe       9.94308353       9.21671912      16.02110294       2.85000000      -0.08411669      -0.18569043       0.00527487
Fe      10.63602735      12.06968699       8.97697794       1.98200000      -0.09173980      -0.14552030      -0.04871974
Fe       7.26723589       9.84296760       9.89215911       2.23700000       0.28049717      -0.05091658      -0.32427466
Fe       9.85306104       6.57946436       7.11172623       2.71000000      -0.13963078      -0.02221147       0.21511864
Fe      15.69520053       9.33371648       8.04422912       2.92500000       0.34920687      -0.41662174       0.11500086
Fe      12.94417204      12.01109665       8.76021985       2.15100000      -0.52432751      -0.36247326       0.32982232
Fe      11.47082206       8.70113795       6.53058295       2.64400000       0.13634842      -0.13741441       0.45994869
Fe       8.17583440      12.52273015      13.08385649       2.36200000      -0.13610865       0.03232036      -0.04632333
Fe      13.67031324       7.91899397       8.32062311       2.54800000      -0.17186306       0.10228809       0.03380864
Fe      13.81115983      10.23250680      14.38538085       2.87100000       0.48003796       0.02746387       0.32235902
Fe       7.42736766       7.53514192      13.35895366       2.76900000      -0.18898332       0.12143433       0.56448815
Fe      11.21440088      15.02584708      14.22434616       2.99400000       0.05216103       0.00989969       0.19549982
Fe       6.85839081      11.62856808      14.94123964       2.84200000      -0.16177657      -0.34867922       0.00279938
Fe      10.94035297       5.00000000       8.70919544       2.93100000       0.00370589       0.13959264      -0.12858416
Fe      10.22901468      14.91193349       6.20673467       2.86900000      -0.17809907       0.11208908       0.19059417
Fe      11.78333707      13.68591575       7.52589067       2.17900000      -0.14202349      -0.24488392      -0.15299619
Fe      13.90073793       8.36841676       5.86997939       2.93300000       0.15884141      -0.02895857       0.03327778
Fe       7.25010326       6.13470265      11.33814685       2.91600000      -0.12417095      -0.47040758      -0.01225369
Fe       6.49166539      13.94295392      14.19521933       2.87100000       0.13862594       0.18203720       0.09034489
Fe      10.03841413      10.85325013      12.44193188       2.38800000       0.65857629       0.22697752       0.55905759
Fe      15.00510602      12.32496323      12.89411792       3.00300000      -0.25116454      -0.01217723      -0.07300447
Fe       8.39492415       8.28548908      11.30256782       2.31800000       0.01170038       0.08392399      -0.43518135
Fe       9.09473257       8.34789122       8.63867864       2.63800000       0.09832367       0.02115139       0.28936387
Fe      11.72163629      12.93645459       5.17048300       2.89900000      -0.07907515       0.16938669      -0.14360641
Fe      14.53518753      14.72244218      10.88454674       2.80800000       0.12556098       0.34571020       0.04263107
Fe      13.51886687      10.12185964       7.33017679       2.19100000       0.34551375      -0.07907906       0.22705668
Fe      10.83777404      16.65737248      10.04200397       2.84300000       0.13954268      -0.17159441      -0.17421369
Fe      13.81154871      12.52633785       6.41488907       2.68000000       0.02145669       0.00638286      -0.04030123
Fe      11.47284036       5.86175388      11.09091998       2.65400000      -0.02645327      -0.26849671      -0.34639976
Fe       9.14799032      13.26676578      11.03062723       2.34200000      -0.38454716      -0.17104513       0.07767512
Fe       9.55186420       6.97970251      14.96086327       2.87800000       0.02494992      -0.08977463       0.02017958
Fe       8.55120650      15.63633414      10.67398812       2.80500000       0.08395457       0.20336742      -0.15485541
Fe       9.54042695      10.36237552       7.49848231       2.40200000      -0.26553211      -0.03607918       0.18476991
Fe      16.16691755      13.18692382       9.95902360       2.86300000       0.24043356       0.09691646      -0.04165206
Fe      13.79267435       6.06203092      11.76169626       2.81500000       0.20344434      -0.14887069       0.22381762
Fe      16.14313007      10.73418793      10.30465674       2.90100000       0.20263734      -0.28627093       0.26027642
Fe      13.95126738       7.96710670      13.28854602       2.78800000       0.46828553      -0.23671977       0.06707663
Fe      14.11146790      12.33169858      10.73665586       2.44500000      -0.35106943       0.31244435       0.34256843
Fe       5.18308501       9.19964495       8.98227886       2.86900000      -0.37425703      -0.03864574      -0.06896998
Fe       5.00000000      13.04660383      10.77542135       2.85600000      -0.15383525       0.00145432      -0.25307988
Fe       9.30310700       6.32988405      10.00691580       2.42900000       0.05867381       0.10816135       0.01693673
Fe      12.69901835      11.62060937      12.76260247       2.11700000      -0.02297407      -0.19023836       0.15377432
Fe      12.84050812      12.82189584      14.70680249       2.84400000       0.42790874       0.38403533       0.37326838
Fe      13.20447008      14.94063160       6.32412460       2.87500000       0.17012636       0.14140063      -0.24034085
Fe      12.94892831       8.04571911      10.88516981       2.38300000       0.18097584       0.18783882      -0.21089348
Fe       5.81178501      11.70266437       8.89838696       2.71200000       0.01976507      -0.25138681      -0.15470779
Fe      12.73272918      16.28687380      11.56956646       2.86700000       0.09341166      -0.07677807       0.15244513
Fe       9.47432232       6.39120389      12.54576674       2.68600000      -0.20127978      -0.05244165      -0.02076840
Fe       7.59062208      10.14938086      12.63428518       2.58900000       0.06646925       0.11080041       0.26884871
Fe       7.05444663      13.98704162       9.42994848       2.76500000      -0.02588991      -0.02407948      -0.11095138
Fe      10.49735622      10.51316402       5.01908209       2.79700000      -0.32451465       0.26218667      -0.26540740
Fe      15.30127938      11.75346045       8.25530686       2.62000000      -0.04357262       0.13498006      -0.03559192
Fe      11.51196452      10.70161625      14.77443559       2.46200000      -0.66767198      -0.01484405      -0.07220885
Fe       5.19702077      10.54003846      11.03407845       2.68300000      -0.16118507       0.11624399       0.32153211
Fe       9.19344433      11.16802415      14.77754117       2.45100000      -0.21083276      -0.27366385       0.08009134
Fe      11.74566870       6.93760586      13.18150552       2.60000000      -0.16608987      -0.18804424      -0.16356848
Fe      15.31761489      10.65213097       5.97448637       2.87700000       0.17515574      -0.13844981      -0.35036511
Fe      12.00564434      10.42365538      10.86126724       1.86600000       0.29998327       0.69334631      -0.18352317
Fe       8.02561728      14.37891804       7.26370114       2.73100000       0.16668114       0.46670643       0.02108959
102
Lattice="21.5953825 0.0 0.0 0.0 22.322283590000005 0.0 0.0 0.0 20.88109156" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="0.37639160556945606 -1.9853835314896977 0.1209200801551099 -1.9853835314896977 5.482211023122997 1.0456435018985772 0.1209200801551099 1.0456435018985772 9.723527118078206" energy=-747.60343807 stress="-1.157291259857585e-05 6.104458692648027e-05 -3.7179296730878877e-06 6.104458692648027e-05 -0.00016856154090249474 -3.215040048099047e-05 -3.7179296730878877e-06 -3.215040048099047e-05 -0.00029896928577126825" free_energy=-747.91076327 "energy_our GAP"=-750.9578642711674 "binding_energy_our GAP"=-3.8815607645240258 "energy_GAP Dragoni"=-352916.8874256608 "binding_energy_GAP Dragoni"=0.8172612336229577 "energy_EAM Mendelev"=-352.6624651078303 "binding_energy_EAM Mendelev"=-3.4574751481159836 energy_Finnis-Sinclair=-364.5416853255102 binding_energy_Finnis-Sinclair=-3.5739380914265704 pbc="T T T"
Fe      11.89350814      13.84820554      14.15905735       2.79800000       0.12917922       0.24312687       0.55417089
Fe      10.57166294      16.26634503       8.36657358       2.88600000      -0.25503201       0.22753201      -0.39483088
Fe       8.11947615      12.82480928       8.54012793       2.62600000      -0.31217613       0.14007799       0.20309792
Fe      10.76273868      15.90014764      13.25788789       2.87600000      -0.01613538       0.10928007       0.20430824
Fe       8.73026644      10.82225058       9.54975755       2.03000000       0.22523732      -0.54213970      -0.05280980
Fe      11.27437480      14.05988968      11.71545085       2.34700000      -0.26367634      -0.06901336      -0.08595316
Fe      10.34901284      13.74235720       7.79388374       2.25700000       0.35654047      -0.06648324      -0.41395237
Fe       9.88118226      15.12701003       5.94789053       2.92900000       0.02487048       0.06046671      -0.11978848
Fe       5.00000000      10.69930676      10.98945534       2.83800000      -0.15877149      -0.15014960      -0.05157673
Fe      13.36646845       5.87081560      12.92009985       2.82800000      -0.09743939      -0.01075324      -0.13587518
Fe      12.14976131      15.01424238       6.93886000       2.88400000       0.45014515      -0.03098829      -0.14489402
Fe      11.76105140       9.67645973      15.88109156       2.89000000      -0.17382115      -0.29818516      -0.10548647
Fe      13.68329354      13.26159898      12.75919551       2.61900000       0.08172021      -0.03390455      -0.15119320
Fe       8.35585992      15.22328925       7.83993116       2.63000000      -0.17346026      -0.27123637       0.10542526
Fe       7.28018987       9.74330059      11.72783956       2.36000000      -0.23667057      -0.00157748      -0.71764064
Fe      10.29079107       7.13149875       9.02251528       2.43200000       0.36317088       0.98389123      -0.10934726
Fe       6.19103346       7.46026922       7.67762548       2.83000000      -0.07318322      -0.42331486       0.05059931
Fe       6.01249068       9.68824760       6.75601419       2.86000000       0.03636483       0.14509512      -0.27554387
Fe       8.36563324      16.49624141       9.98580761       2.90000000       0.12311311       0.51291955       0.03491057
Fe       9.73945711      14.50007240       9.81351170       2.21300000      -0.21798921       0.03058586       0.23756757
Fe      12.92878164       8.15799928       9.77947455       2.46600000      -0.31017490      -0.07104256      -0.01871716
Fe      15.00442682      11.93921524       9.10277477       2.62800000       0.14388262       0.03659987      -0.06814737
Fe      15.46668978      12.03872464      11.51691589       2.73300000      -0.24100975       0.05486903       0.09718800
Fe      13.28241276       8.26164941      12.21890657       2.61400000      -0.61712241       0.16325127      -0.14250277
Fe      10.63909476       9.49027749       9.08084682       2.35900000      -0.13279823       0.12859212      -0.13354821
Fe       9.35439091       6.31072788      11.33989370       2.60300000       0.01898723      -0.35721493       0.21109834
Fe       6.69055287      15.81883283      11.99636584       2.97400000       0.05706499       0.27825159       0.18849099
Fe       8.63146402      11.15853553      13.32332628       2.30200000       0.09619709       0.25988849       0.25064133
Fe       6.96057097      14.25787328       6.15642044       2.84700000      -0.03168359       0.23164658      -0.07799300
Fe       9.04706928       9.84119121      15.26072622       2.76900000       0.18018561       0.01067456       0.21381193
Fe      15.21891798      11.74544207      13.93542840       2.87900000       0.11781053       0.05519243       0.32779408
Fe      12.24125017      10.52932582       5.99472121       2.64700000      -0.17999957      -0.04234750       0.34712596
Fe       7.74001304      12.32797374      15.03000298       2.95200000      -0.00893277      -0.03458453       0.03593146
Fe      15.59740318       9.73930086      12.52998604       2.71800000       0.03333199      -0.13755721      -0.20703087
Fe      11.06715301       6.76075529      13.08398336       2.53800000       0.25885086       0.17155805       0.30093554
Fe      12.48320382       8.17074749       7.50588483       2.47600000      -0.11168114       0.20186047      -0.64492520
Fe      14.20956385      10.12094635      10.51814456       2.17700000       0.00982681       0.40249304      -0.15254431
Fe       8.56626241       6.46601743       7.19168392       2.80200000       0.14125769       0.04570562      -0.01955790
Fe      11.30820710       9.61366004      13.56185453       2.72400000       0.10901527      -0.13529956      -0.31720506
Fe      14.60489732       7.01349960       8.35433625       2.92000000      -0.20898765       0.08933863      -0.19390936
Fe       6.47685068      10.38136060       9.01666026       2.49800000      -0.08717492      -0.04719459      -0.12906028
Fe      11.75514007       6.06241112      10.88715891       2.65300000       0.29060832      -0.12442115      -0.03731574
Fe       7.96075053       8.60858587       5.76555037       2.91800000      -0.39500223       0.06201060      -0.20645950
Fe       8.04099581       8.56042458       8.23719580       2.33600000       0.52251835       0.22495800       0.21139605
Fe       8.21206770      10.69352637       7.13772912       2.34700000       0.11129523      -0.06962305       0.14189694
Fe       8.77450467      12.86525309       6.04472484       2.53800000       0.09916558      -0.26141976       0.34489984
Fe      10.45484733      11.31278347       7.46375028       2.39400000      -0.16655071       0.02603505       0.20538039
Fe       9.80096599      10.56207978       5.21788291       2.86400000      -0.09213154       0.20480031      -0.22147545
Fe       7.11210137       7.25832956      12.07918146       2.79700000      -0.08793764      -0.17884981       0.10569176
Fe       5.21391595       8.80021416      12.46149561       2.88200000      -0.13019948       0.09898403       0.07115929
Fe      11.20690332      12.80360711       5.66769788       2.89100000      -0.00673778       0.33847196      -0.37410342
Fe      14.44473240      11.48028390       6.84932758       2.88200000      -0.01730480       0.13294190      -0.25076984
Fe       8.96994345      17.32228359      12.24225345       2.91600000      -0.29352509       0.05269243      -0.00319526
Fe       6.01778102       8.23963078      10.10508618       2.79700000       0.08677355       0.29774255       0.18439464
Fe       7.69597214       6.43260824       9.55701453       2.79100000      -0.09045448      -0.21134206      -0.36832662
Fe       7.07010206      11.95079145      10.94296667       2.30800000       0.36030476      -0.13799130      -0.06631377
Fe       7.25193325      14.30983838      10.31605978       2.37700000       0.05901109      -0.21268951      -0.01884582
Fe      13.38078474      10.80312712      12.59963377       2.28900000       0.52610031       0.58883992      -0.30626667
Fe      12.89991661      11.61623641      14.74544082       2.68700000      -0.42091765       0.40173543       0.06800109
Fe       6.25836339      12.18232267       7.02320886       2.70500000      -0.01834000       0.04787180      -0.08617740
Fe      14.13015042       6.22392463      10.64514429       2.76600000       0.31024973      -0.13561506       0.25780382
Fe       8.70040801       8.41229107      10.47199759       2.22500000      -0.19894808       0.53885239      -0.13146637
Fe       7.03921123       9.21569827      14.03460999       2.82800000      -0.16573976      -0.20133526       0.18503834
Fe       6.06801085      14.66542890       8.36217675       2.89200000      -0.27856579      -0.11713066      -0.37540076
Fe      14.09408919       9.50456676      14.49392432       2.80500000      -0.09632205      -0.37365798       0.01419208
Fe      13.03755277      15.44968824      11.72614929       2.80700000       0.17317964       0.17856801       0.21577399
Fe      14.81028580      14.27963431      10.53643885       2.85000000       0.06743939      -0.15584253       0.15618358
Fe      10.86370811      16.47316158      10.81547356       2.83400000      -0.03899354      -0.06266733       0.14356530
Fe      10.08790815       8.69806557       6.79364795       2.44000000       0.34364667       0.12204793       0.02781167
Fe      12.72772365       7.61663442      14.57548810       2.77500000       0.18470969       0.00762097       0.24422869
Fe      10.80818665      12.22894355       9.73184019       2.46800000      -0.05165138      -0.07891369      -0.18080624
Fe      12.54390955      12.71378631       7.73305072       2.42900000       0.49329032       0.09068910       0.08720431
Fe       5.28419542      13.43397084      11.54613976       2.92800000      -0.22675083      -0.11826117       0.23973756
Fe      10.26659151       7.79800112      15.09482205       2.79900000       0.16118000       0.19759847       0.45404472
Fe      10.49212312      11.70535670      15.06477785       2.73700000       0.08060117       0.01708242       0.16435425
Fe      12.38210285       5.87000749       8.58038283       2.82200000       0.10501076      -0.15335519       0.05315758
Fe       9.57844421      13.54763364      13.81313926       2.48000000       0.00491305       0.14629018      -0.01553924
Fe       5.42749239      12.57323087       9.26832971       2.73100000      -0.05910047       0.18950545       0.01199168
Fe      15.01331090       9.34391757       8.41581310       2.65400000      -0.12223132       0.30927484      -0.06990437
Fe       6.02082889      11.33145694      13.14595768       2.85200000      -0.23531258      -0.01481032       0.32720456
Fe       8.15773727      15.51125200      14.06357853       2.97100000       0.09128402       0.10170628       0.08376466
Fe       9.09676873       8.46021564      13.02938411       2.34000000       0.00570236       0.47321872      -0.22692445
Fe       9.74601586      10.37596884      11.53497494       1.70000000       0.40742988      -0.16383517      -0.61621354
Fe      14.21694833       9.16587355       6.16496161       2.88500000      -0.27340620      -0.33971022       0.17043005
Fe      11.23040289      11.94666966      12.67897433       2.42300000       0.09184833      -0.18272277       0.09265255
Fe      11.95761641      10.37577196      10.82736762       1.77000000      -0.09562371      -0.44207774       0.61885877
Fe      10.95588471       8.31703868      11.30799341       2.19200000      -0.13212161      -0.21326461      -0.25682708
Fe      14.38168362      14.11352110       8.26765235       2.83800000      -0.36160493      -0.05202312      -0.21797616
Fe      12.80893879      10.49473691       8.44446475       2.49200000       0.07812022      -0.24850989       0.13694606
Fe      15.23212642       7.36820236      13.04168582       2.86100000       0.11911084      -0.04031114       0.18061515
Fe       9.17857713      12.75982744      11.45820622       2.16700000      -0.02952936      -0.07271578      -0.42703511
Fe      16.59538250      10.32486163      10.18805193       2.92600000       0.21391691       0.00438291      -0.06423591
Fe      12.27615647      14.76005947       9.43407905       2.66700000      -0.12242273      -0.39037528      -0.03591001
Fe       7.23971982      13.49949837      12.92481389       2.53900000       0.03520197       0.08875761       0.05164143
Fe       9.82238174       5.00000000       8.92790012       2.94400000       0.03444280      -0.27374316      -0.04888710
Fe      15.54464456       8.15100897      10.61608781       2.74500000      -0.29314418      -0.61118379      -0.00470947
Fe       8.72793886       6.34638891      13.71746383       2.85600000      -0.24237797      -0.44882292       0.16874993
Fe      13.05597932      12.60305690      10.46908186       2.58800000       0.46794733      -0.28540761       0.06852388
Fe      11.74876091       8.36333163       5.15697545       2.92300000       0.02259831       0.16646020       0.37165021
Fe      10.91031100       6.41057741       6.70979216       2.85400000      -0.00503494      -0.33996619       0.05402074
Fe       7.32178422      11.18728430       5.00000000       2.93900000       0.06285727      -0.36737349       0.10744015
Fe       8.96979578      15.05269098      11.93987500       2.11900000       0.08869274       0.11091886       0.09161571
103
Lattice="21.546168820000002 0.0 0.0 0.0 22.769850610000002 0.0 0.0 0.0 20.48480018" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="11.59312521488561 -1.59117739780763 0.29880199774303506 -1.59117739780763 10.569525320277823 -1.7903246678140898 0.29880199774303506 -1.7903246678140898 4.034406828360755" energy=-754.80266152 stress="-0.00035557934287889966 4.880390774954441e-05 -9.164726166499808e-06 4.880390774954441e-05 -0.0003241839278247943 5.4912067032953175e-05 -9.164726166499808e-06 5.4912067032953175e-05 -0.0001237415884280016" free_energy=-755.10246333 "energy_our GAP"=-758.9703336846453 "binding_energy_our GAP"=-3.8878727782213014 "energy_GAP Dragoni"=-356378.2912605811 "binding_energy_GAP Dragoni"=0.8033355020211275 "energy_EAM Mendelev"=-355.7011745458736 "binding_energy_EAM Mendelev"=-3.453409461610423 energy_Finnis-Sinclair=-367.0170549228479 binding_energy_Finnis-Sinclair=-3.563272377891727 pbc="T T T"
Fe       9.22649333      11.09868766      11.66253362       2.33100000      -0.09414546       0.06327787       0.42406328
Fe      12.21065562       8.44674898       6.82115738       2.73500000       0.03758554      -0.01924923       0.00974690
Fe       7.31602122      13.79487638      13.85157856       2.83100000      -0.12694661       0.13219382      -0.04172755
Fe      12.75463283      15.94570653      13.45979874       2.88300000       0.11986024      -0.02126682       0.06066792
Fe      10.83759013      12.36797322      13.44129769       2.47700000      -0.14203513       0.51406233      -0.21149867
Fe      12.02486605      11.07724824      11.64471467       2.15900000      -0.27272370       0.15200039      -0.28038938
Fe      13.39993181      10.53658874       7.67441244       2.18100000       0.28282259      -0.14070977       0.00862946
Fe      14.07603207      16.35975330       9.36078694       2.84600000       0.10819461       0.02753340      -0.09024836
Fe      16.02645625      11.74830714      10.58674295       2.87000000       0.25256685       0.31116590       0.10129602
Fe       8.79977976      11.74091728       7.70776853       2.22700000      -0.50303120      -0.12841560      -0.03240869
Fe      10.79400998      14.78631831      14.07210939       2.69200000      -0.05543506       0.09605570       0.22329512
Fe      12.07279953      16.62918444      10.92907929       2.71400000       0.06611786       0.51244761      -0.37183216
Fe      14.80153118      14.76047226      14.05130497       2.89100000      -0.28972086       0.17864650       0.27768726
Fe       8.46164492       6.86927504       8.36073838       2.67600000      -0.13858454      -0.11016665       0.24077728
Fe       8.43165930      13.12982255       9.79356543       2.54100000       0.24582703      -0.21576102       0.13370343
Fe       8.03245774       8.90870537      10.34780078       2.52400000       0.52795217      -0.30219215       0.15375869
Fe      10.42814105      12.38423760       5.89868359       2.58900000      -0.17985414      -0.23153983       0.03819010
Fe      12.04423804       8.77453742      14.97192009       2.91200000       0.43164341      -0.01897813       0.03464644
Fe      11.79042539       7.18891817      10.99769958       2.24000000       0.13449207      -0.67651038      -0.00552211
Fe      14.68323172       9.54089745      14.07592529       2.93600000       0.05870404       0.04994020       0.06722598
Fe      14.28667921      10.29043250      10.11133692       2.39000000       0.04940433       0.10011081      -0.03673426
Fe      15.57684253       9.28397740      11.83663020       2.85300000       0.37180741       0.07125366       0.17579798
Fe      12.61525552       6.82093582       8.60226601       2.60800000       0.19997326      -0.15051769      -0.03079965
Fe       7.71876996       5.36687088      12.19034070       2.83700000       0.20044608       0.02631622       0.06690421
Fe      10.26294076      17.76985061       9.83623196       2.82900000       0.02072041      -0.10458875       0.08327325
Fe       6.70222592      10.52244548       6.98010445       2.71700000      -0.22537717       0.18444674      -0.08055668
Fe       5.10918864      11.49740805      11.24419210       2.83700000      -0.31001487      -0.07184611       0.01099679
Fe       9.74891492      16.25547585      12.08730281       2.89000000      -0.04203942       0.19045337      -0.31439844
Fe      14.87295774      12.30006862      14.50330655       2.84500000       0.04601229       0.08296855       0.40704916
Fe       6.81978650       7.61074356      12.38184608       2.75300000      -0.18836400      -0.14404322      -0.20593895
Fe       8.39863218       5.00000000       9.95892401       2.83100000      -0.09360030      -0.19628246      -0.14408181
Fe      12.94957541       9.06640533      12.35817316       2.50900000       0.19978854      -0.46817242       0.03792528
Fe      10.62287678       6.16434408       7.30188994       2.87300000       0.23024117      -0.32968309      -0.21918983
Fe      10.54790653      13.04185034       8.52857845       2.03300000       0.03421398      -0.30947406      -0.61272689
Fe       7.41967098      14.95833305      11.43578908       2.70300000      -0.04865724      -0.26385530      -0.12795364
Fe      10.91202836       7.48730440      13.29442432       2.58100000      -0.00342020       0.07307301      -0.49187696
Fe      14.53490634      12.58331231       8.70627001       2.37500000       0.03278210      -0.34121920      -0.22039590
Fe      11.85969623      16.57040045       8.48144815       2.76900000      -0.08584754       0.54777403      -0.08777968
Fe       7.45850886       8.04654134       6.35576860       2.88200000      -0.14815757       0.18128179      -0.05753790
Fe      12.30489793      13.51592842      15.40569891       3.03300000      -0.00376299      -0.42395782      -0.58385675
Fe       9.20595608      13.80128156      12.38915521       2.39500000       0.04522851      -0.18651607       0.10946446
Fe      15.41182150      14.39145561       9.84758489       2.83400000       0.01315221       0.07195967      -0.25473267
Fe      11.05892103      14.87520095       7.10787486       2.47700000       0.28365182       0.10945596      -0.04780573
Fe      14.04520192      15.24403733      11.56564827       2.61500000      -0.05129371       0.12666216       0.40481097
Fe       6.05429471      11.70039720      13.81677490       2.90300000      -0.15158960       0.22481273      -0.01922494
Fe       5.51635701       9.09305741      10.52047768       2.80500000      -0.39394682      -0.15328247      -0.14944016
Fe       9.81506400       8.17263951       6.39716823       2.56500000       0.14335863       0.11992158       0.03557917
Fe      14.27261039       9.52812827       5.84693707       2.93700000       0.30992400       0.08417791       0.23086844
Fe       6.73476256       6.78507915      10.12055987       2.83300000      -0.03891204      -0.13205010       0.29271762
Fe      15.75130624      10.45040920       8.14564060       2.95600000      -0.10509390       0.31770767      -0.16929605
Fe      13.89688352      14.73139947       7.48419139       2.90500000       0.01379855       0.32610762       0.20864590
Fe       9.17967309       6.97412249      11.17666405       2.53500000       0.43312834      -0.22008035      -0.01134873
Fe      11.03715538       9.83144541       5.00000000       2.89300000      -0.08600723      -0.07872372      -0.16258829
Fe       7.31108670      12.38889745      11.85236100       2.38800000      -0.40805545       0.15318272      -0.01266649
Fe       8.81882403       8.92061209      12.71271728       2.20300000      -0.05798795       0.03950423       0.36042591
Fe       5.00000000      10.98410066       8.74997965       2.89400000       0.05379924       0.03041934       0.06589904
Fe      10.72593074      12.82049158      10.78225314       1.83000000       0.40271156      -0.30046582       0.07921795
Fe      10.55610303       5.31852679      12.13348697       2.99800000      -0.23652892       0.30366893      -0.21268601
Fe       7.14413614      10.98278785       9.61564979       2.62900000       0.42668652       0.26109653       0.24120531
Fe      12.30133774      11.64914963       9.35243595       2.02200000      -0.10643204       0.24982091      -0.15644829
Fe      10.02137020      10.74891638       9.54815724       2.30300000      -0.30562188      -0.35235996      -0.23190237
Fe      10.41872948       8.03315970       8.89945243       2.46200000       0.05688942       0.48939811       0.20521980
Fe      12.72376556      11.39566933       5.34277691       2.74600000       0.04515635      -0.24766204      -0.08115728
Fe       9.29078586      13.20959464      15.13661654       2.80400000       0.47139764      -0.02585367      -0.06009347
Fe      14.28781021      11.24006066      12.41162431       2.33800000       0.15040356       0.00267831       0.26115541
Fe       7.19896412       9.14116125      14.48307901       2.88900000      -0.08744757      -0.02577762      -0.02851484
Fe      16.54616882      11.30650688      13.08077727       2.90200000      -0.06342336      -0.33914731      -0.04184365
Fe       7.99571022      12.58329124       5.58300278       2.89500000      -0.35104497       0.06436607      -0.14669545
Fe      14.78984968      12.14879362       6.37497680       2.99400000      -0.02610225      -0.10622307      -0.06059724
Fe      12.25989554      13.93938177       5.23657130       2.93200000       0.26446703      -0.08969202      -0.03786143
Fe      13.16936066       5.44216113      10.39290886       2.92400000      -0.05439437      -0.34046710       0.54199409
Fe       6.69247711      12.84386310       7.71826028       2.72300000      -0.30202273       0.25135162       0.18156092
Fe      15.56980876      13.44348816      12.28564727       2.67500000       0.18569104      -0.13612002      -0.03003395
Fe      10.57742960       9.08361679      11.12460279       1.95400000      -0.19924813       0.35961532       0.40450630
Fe      10.68580513       5.56057406       9.59860866       2.70000000      -0.23520187      -0.14708877      -0.01134549
Fe      11.55282617      14.60330436      11.75199161       2.15500000       0.12267807      -0.21881164       0.74873493
Fe       9.26629979      16.54862544       7.97767533       2.91200000       0.07826291      -0.08818374       0.17592700
Fe      13.61105166      12.90163582      10.89280081       2.41000000       0.05387211      -0.19618984      -0.01105405
Fe       9.77073577      14.43120435       5.10230635       2.93500000      -0.08986489       0.34931473      -0.09505845
Fe      13.40000605       6.86010223      12.83476716       3.01200000      -0.24540366      -0.14478347      -0.09686518
Fe       8.58713488       9.38905277       8.08791332       2.27800000       0.18327690       0.18882960      -0.27804107
Fe       9.53071180       8.89202305      15.06809355       2.71800000       0.03049272      -0.19301569       0.34515502
Fe       5.40701925      13.76425895      12.30744313       2.88600000      -0.18715630      -0.13783654       0.03738760
Fe      14.17946577       7.66817064      10.60361387       2.69000000      -0.03587705       0.00852779      -0.14633658
Fe       9.94443204      15.15017871       9.84792150       2.72200000      -0.06512518       0.03186108      -0.12378555
Fe       8.66904881       6.86304268      13.88596668       2.86300000      -0.20287441      -0.37987523      -0.05953867
Fe      10.94252317      10.46907354       7.35716362       2.57100000       0.00950550      -0.13243057       0.31967152
Fe      10.52428147      11.06469143      15.48480018       2.82800000       0.33588310       0.13216034       0.43517848
Fe      12.50592063      14.41103493       9.42621480       2.60100000      -0.09323119      -0.04593186      -0.18161705
Fe       8.80803781      14.19817815       7.31197598       2.46400000      -0.23966309      -0.12544644       0.15201344
Fe      12.77114290      11.02198117      14.36390872       2.58800000      -0.13055914       0.45055867      -0.38732947
Fe       6.77678057      10.05466752      12.25010097       2.36400000       0.33772524       0.43550864      -0.29334364
Fe      13.07342899      13.37175699      13.18867355       2.45700000      -0.06916570      -0.11350287       0.46138611
Fe       8.17703321      16.98771417      10.38705616       2.80700000      -0.08213264      -0.03311329      -0.00735725
Fe      10.81079669       9.97990512      13.33901195       2.18400000      -0.35116385       0.09271358       0.27703333
Fe       8.75016327      10.25532091       5.74714011       2.68500000       0.27914719       0.06395809      -0.23747926
Fe       5.96377978      13.31035969       9.91851362       2.72500000      -0.29443552       0.03527804       0.30917939
Fe       6.34836875       8.57985961       8.39398037       2.66200000      -0.15905820      -0.04028753       0.12199865
Fe       7.34067608      15.13347921       8.99761894       2.78000000       0.03213918       0.55969221      -0.31396316
Fe      12.51954783      12.83512800       7.27835649       2.23700000       0.22055316      -0.25073092      -0.37552081
Fe      12.37692917       9.14627469       9.50062060       2.39000000      -0.44118856       0.27376413       0.19814992
Fe      14.41157655       8.39132531       8.29863228       2.80400000       0.29314525       0.10423105      -0.53484809
Fe       8.47783362      11.24501588      14.04150103       2.64700000      -0.02830956      -0.15722782      -0.44484614
104
Lattice="20.683285530000003 0.0 0.0 0.0 22.46376954 0.0 0.0 0.0 22.33006998" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="8.451361628694357 0.8959373499663663 0.16519362803839868 0.8959373499663663 12.944133772189318 -0.7998311069242297 0.16519362803839868 -0.7998311069242297 4.610615789243257" energy=-763.34298402 stress="-0.00025004045421656923 -2.6507040140677107e-05 -4.887388754986381e-06 -2.6507040140677107e-05 -0.00038296279700650597 2.366365824328973e-05 -4.887388754986381e-06 2.366365824328973e-05 -0.00013640884354614594" free_energy=-763.61164574 "energy_our GAP"=-766.2749661612127 "binding_energy_our GAP"=-3.887257282646413 "energy_GAP Dragoni"=-359837.17397808796 "binding_energy_GAP Dragoni"=0.8139190865408636 "energy_EAM Mendelev"=-359.9165352161702 "binding_energy_EAM Mendelev"=-3.460735915540098 energy_Finnis-Sinclair=-371.98968355981 binding_energy_Finnis-Sinclair=-3.576823880382788 pbc="T T T"
Fe       6.85750215      12.39160557      10.67708334       2.41500000       0.05588079       0.15829648      -0.15055620
Fe       8.31216115       8.34419483      14.19766912       2.67300000      -0.19406533      -0.23105874      -0.13536269
Fe       8.15036918      10.17478043       6.50824122       2.52400000       0.20540258       0.05798155      -0.12648971
Fe       8.80738218      12.33139367      12.67617913       2.35400000       0.23704969       0.28755314      -0.77832872
Fe       7.62587959      12.50024148      14.81453076       2.74700000      -0.22529864       0.05740339       0.28459994
Fe      12.18733935      15.97247865       8.49396281       2.89000000       0.34057308       0.37144289       0.09752630
Fe      14.30156761       6.94039784      11.83626438       2.77000000       0.04763813       0.20515844       0.19622441
Fe      11.88150613       7.13049994      12.08971730       2.12800000       0.17483572      -0.34907958       0.23933136
Fe      13.40897544      10.68696316      13.73511313       2.44900000      -0.13264654      -0.63221840      -0.18609924
Fe      12.50379906      12.18392040       9.09617802       2.14800000      -0.13278098      -0.46724362       0.14524640
Fe      12.28537855      10.32005498      17.33006998       2.90600000      -0.26487194       0.09202712       0.20101817
Fe      10.83224524       5.00000000      12.41397677       2.91100000      -0.18330462      -0.22133234      -0.17545464
Fe      10.00788467      12.80278461      14.69670774       2.28300000       0.40240583      -0.13700396      -0.18849918
Fe      12.20027097      16.39805498      11.19172999       2.79500000      -0.10364374       0.22248703       0.31920019
Fe       9.64350457      13.80622374       6.43405861       2.68700000      -0.15361363      -0.22431343      -0.33282483
Fe       5.29498715      10.91650034       9.36030129       2.89500000      -0.16410511      -0.07073744       0.03307430
Fe       8.82470838      14.68402570      13.62675259       2.82100000      -0.01641905       0.43337397       0.11807972
Fe      11.50618691      10.59094031      15.24185805       2.44500000       0.12707656       0.35505448      -0.44290506
Fe      12.23039671       9.94970399       8.20956071       2.32900000      -0.15687937       0.26346234       0.03433190
Fe       6.70355236       9.03139113       8.13827563       2.66100000      -0.33988182      -0.10618271       0.36426527
Fe      10.58797059       8.46643849      10.87871247       1.74200000       0.09184536       0.58408206      -0.33785778
Fe       9.56978958      16.41596220      11.91376980       2.68500000       0.23344248      -0.12241075       0.17653403
Fe       9.14843578       9.63582625       8.77417262       2.41400000       0.62993481      -0.22813322       0.55141548
Fe       8.39891544       7.69579040       9.94859912       2.42600000       0.42507797       0.32857676      -0.16344102
Fe       8.13669944       5.60187503      10.66609224       2.91300000      -0.03432811      -0.38459358       0.23422113
Fe       9.99955875      11.66903666       7.98877995       2.64600000       0.10730094      -0.07105603      -0.06439067
Fe      12.79587081       7.80945932       7.08564985       2.73500000       0.12906953      -0.03132684      -0.05602722
Fe      13.87957915      10.49861635       9.98880239       2.21800000      -0.07324611      -0.60080608      -0.50456130
Fe       9.24951466       8.65981895       5.00000000       2.88900000      -0.26270355      -0.07163023      -0.43525435
Fe      12.07875856       5.87908231       8.34657487       2.85000000       0.30814022      -0.01147035      -0.28292052
Fe      10.65240033       6.97117356       6.27977126       2.86800000       0.01312218      -0.18305543      -0.05323379
Fe       9.03799359      11.36721466      10.51849819       2.20100000      -0.02338529      -0.23857001       0.10196024
Fe      13.64657087      14.27152431      15.37849627       2.86600000      -0.13174820       0.07451470       0.12790610
Fe       8.28624456      16.17480095       9.71813835       2.77800000      -0.23270945       0.02264452       0.09903042
Fe       7.04957732      10.63158672      12.88434903       2.52100000      -0.03117681      -0.02693995       0.05921791
Fe      10.98354768      11.24709019      12.56670675       2.54300000       0.17459367      -0.12531763       0.57855087
Fe       8.63256294      14.15260290      11.18639709       2.42200000      -0.07362767      -0.08242849       0.63958978
Fe      13.19958350      14.81150691      12.97524987       2.65700000       0.37213164      -0.08701200      -0.06309854
Fe      15.13420564      11.12949781      11.99715064       2.78400000       0.42110093       0.04663299       0.01098902
Fe       5.46592579      11.39939702      14.36427533       2.86300000      -0.34462683       0.15384433      -0.04421160
Fe       9.32659072       6.95138254      12.38263106       2.52700000       0.15759789      -0.09335049      -0.35396501
Fe      13.98196445       9.43651479      15.79476158       2.79400000      -0.00763592      -0.09519453      -0.11591927
Fe      14.53474668       9.05257862       8.13351565       2.80100000       0.10202132      -0.29671107      -0.07606701
Fe      11.77208767       8.21220675      15.99470562       2.76100000       0.42473972      -0.05286386       0.17460949
Fe      10.39408932      17.46376954       9.83012938       2.89800000       0.08566461      -0.02995833      -0.35784971
Fe       7.03672247       7.88178390      12.18781021       2.65100000      -0.09717208      -0.13386495       0.00543535
Fe      14.18234147      11.45852802       7.51168075       2.75300000       0.30244196      -0.19540202       0.06554367
Fe      13.05867919       9.97221160       5.96349364       2.89200000      -0.00090314       0.05614292      -0.05208757
Fe      10.71900800      12.85866747      10.55349498       2.05900000       0.09720666      -0.27354475      -0.65524896
Fe      14.74617568      12.80889439      13.74416797       2.61000000      -0.06483154       0.26215473      -0.24828552
Fe      14.84162153      12.56174328       9.64047550       2.71700000       0.35675389       0.46927380       0.18960902
Fe      10.77654252       6.71987344      14.33148199       2.80200000      -0.00206589      -0.26252394       0.38167858
Fe       9.48738140      11.38743258      16.55900625       2.83900000      -0.13222268       0.13689581       0.04780403
Fe      10.97661603      14.19914660      12.44843201       2.60900000      -0.38783920      -0.02115824       0.18528661
Fe      10.55647563       6.10203097      10.26019743       2.43500000      -0.03985882       0.20704171       0.16410577
Fe      13.62981754      13.89556168       7.80311847       2.84000000      -0.08455203       0.14835923       0.05395847
Fe      10.89443231       8.88550232      13.50846479       2.57300000      -0.22287852       0.22309128      -0.10721351
Fe      12.86516259       5.38825026      10.69581983       2.89900000       0.13845167      -0.06504040      -0.00840884
Fe      13.01952942       9.33125871      11.87727214       2.51900000      -0.30986997       0.10036651      -0.18999780
Fe       7.57690749      11.36983869       8.58041593       2.25500000      -0.33765170       0.05357868       0.13996678
Fe       7.63921915      12.54253343       6.54115900       2.73300000       0.49324960       0.63547035      -0.33939280
Fe       7.06798029       9.84943989      10.48579892       2.41300000      -0.20181085       0.12094708       0.11303337
Fe       8.55784438       7.86578497       7.17213171       2.49700000       0.32110796      -0.02009662      -0.10184389
Fe      11.35518636      10.45917427      10.33453421       2.08400000       0.10655573       0.35849119      -0.61030909
Fe      13.03141648      12.28369430      11.67699919       2.60500000      -0.09595376      -0.05153634      -0.04884086
Fe      14.96001847      13.87563515      11.58847849       2.82900000       0.13606822       0.02621221       0.01117256
Fe      12.94231282       5.58970827      13.44409840       2.88500000       0.03739494      -0.20996740       0.18301979
Fe      12.83153068       7.93208216       9.82050294       2.61600000      -0.20243958       0.14132949       0.15403864
Fe       8.93887079       9.44042362      12.03930846       2.19400000       0.34469097       0.43902441      -0.48692936
Fe       5.00000000      11.78911024      12.01255125       2.85800000       0.00953084      -0.28676845      -0.41983244
Fe      12.93549471      14.33001019      10.26990455       2.61500000      -0.35475913      -0.18262856       0.02023892
Fe       5.83050400       8.86628738      14.13887406       2.84500000      -0.04490503       0.05570114      -0.00958569
Fe      10.51122406      15.13687894      10.07971728       2.22700000      -0.22546740       0.23501012       0.09182232
Fe       7.30261575      10.19692604      15.53334509       2.76000000       0.10997235      -0.10817216       0.33842380
Fe       6.44727062      14.66693664      10.22806062       2.79200000      -0.23325315       0.14057138      -0.14097309
Fe      14.51227249       6.59147164       9.03413103       2.94100000      -0.39808160       0.23389347       0.15925874
Fe      15.68328553      10.78228205      14.68919852       2.85800000       0.16571580      -0.00682162      -0.27052169
Fe       7.19353594      15.86983388      12.17784701       2.87000000       0.03300246       0.13334168      -0.01721547
Fe      12.29547219      12.76139861      14.04177279       2.40000000       0.12052407      -0.04164829       0.27879835
Fe      10.74201017       7.91447840       8.49303518       2.36500000      -0.40535267      -0.06664190       0.36168674
Fe      11.66956834      12.74571492      16.50202007       2.84000000       0.20773245       0.04062903       0.23516614
Fe      13.14032843       7.96956664      14.02259046       2.55400000      -0.04702154       0.03385328       0.10260955
Fe       9.86213458      15.83169919       7.78816697       2.77700000      -0.27547354       0.15468082      -0.17894183
Fe       9.60618790       9.09469498      16.08375807       2.76500000       0.03729951      -0.43445066       0.17558316
Fe       7.47449225      15.14412308       7.52052720       2.84300000      -0.03799815       0.02924964      -0.08383202
Fe      11.12826491      13.78410549       8.27745536       2.25200000       0.13282653       0.42032134       0.22590563
Fe       9.22878054      10.58979037      14.21331373       2.28400000      -0.06347161       0.01696199      -0.00630669
Fe       6.08582089      13.23483495       8.28138374       2.79900000      -0.11373445      -0.17760604       0.29187317
Fe       8.60088223      13.65985683       8.84083261       2.57100000       0.36365552      -0.41696868       0.40953909
Fe      11.89717163      14.66775797       6.26637322       2.89200000       0.16302937       0.35507608      -0.16467853
Fe       9.84904909      11.53660070       5.45922339       2.92300000      -0.01836000      -0.01865032      -0.17991688
Fe      11.28935910      14.75382328      14.99054979       2.72400000       0.01118013       0.16131503       0.11425806
Fe       9.45211515       5.84621699       8.18239259       2.83500000      -0.10697628      -0.54856772       0.16805633
Fe      11.43793416      16.48357634      13.44024024       2.80200000      -0.07108378       0.17832509      -0.20769654
Fe       6.64296483      13.50709225      12.80312656       2.74100000      -0.08431782      -0.13326153       0.17486883
Fe       5.90560643       7.82538063      10.06806508       2.75300000      -0.36432900      -0.37938347      -0.01343704
Fe      10.68909566       9.50134680       6.49506822       2.42600000      -0.00453848       0.15044965       0.28783725
Fe      15.23707598       8.70214748      10.58130427       2.83500000       0.14122546      -0.14958707       0.02769324
Fe       7.07853228       6.41876017       8.50539323       2.82100000      -0.17470648      -0.09085367      -0.25808795
Fe      13.81093765      11.87074407      15.89396602       2.70700000      -0.16244174      -0.13674488       0.04804159
Fe      11.97182578      12.15548909       6.56089629       2.72000000      -0.09023919      -0.22242085      -0.01832384
Fe       5.08677055       9.34612170      11.88823712       2.84600000      -0.16140306       0.36147714       0.11435228
Fe      15.13130227       8.93422725      13.15972242       2.74300000       0.10562441       0.13287010       0.20645220
Fe       5.81325295      10.98937746       6.94872942       2.90900000      -0.30122364      -0.02033294      -0.07081447
105
Lattice="22.118271189999998 0.0 0.0 0.0 20.76162033 0.0 0.0 0.0 22.413230740000007" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="12.618833159939221 -1.0470483856717885 1.0830672683581126 -1.0470483856717885 10.241441069700553 1.735235477399144 1.0830672683581126 1.735235477399144 8.55723661683236" energy=-770.89556481 stress="-0.0003823723065526335 3.1727363475456354e-05 -3.281879745177218e-05 3.1727363475456354e-05 -0.00031033324512732776 -5.258061371407074e-05 -3.281879745177218e-05 -5.258061371407074e-05 -0.00025929895905768546" free_energy=-771.18753401 "energy_our GAP"=-773.9057493024765 "binding_energy_our GAP"=-3.8897597076033925 "energy_GAP Dragoni"=-363297.83970022184 "binding_energy_GAP Dragoni"=0.8073200825265303 "energy_EAM Mendelev"=-364.362595443917 "binding_energy_EAM Mendelev"=-3.470119956608733 energy_Finnis-Sinclair=-376.4165669343857 binding_energy_Finnis-Sinclair=-3.5849196850893876 pbc="T T T"
Fe      13.16334530      14.87567258       7.14962172       2.87700000       0.07674900      -0.01958400       0.00151317
Fe      10.83145676      12.29289137      16.56611690       2.85600000       0.11496886      -0.19221679       0.06431844
Fe      12.66373979       5.07655260      11.06812097       2.84300000      -0.07748635      -0.38101024      -0.06709658
Fe      15.71938013       7.06390552       9.31659579       2.68200000       0.23666279       0.20102441       0.01856124
Fe      11.38376202      13.37906724      10.58462746       2.33400000       0.46809604      -0.01774135       0.03617079
Fe       8.65406291      10.83518913       8.56621771       2.53200000       0.33341735      -0.52860242       0.34326285
Fe       9.85874136      15.25754640      10.64332805       2.72000000      -0.24508596       0.12630675      -0.00409294
Fe       7.29604230       9.05960700      12.44819476       2.59800000       0.18443812       0.41536980      -0.32199071
Fe       9.98639738       6.23281714      15.70418942       2.93200000      -0.44028784       0.08305201      -0.22081001
Fe       9.33311022       8.65394107      15.95376869       2.74000000       0.19252598       0.20528934       0.69498349
Fe      13.56728490       8.12984938       8.56537244       2.29300000       0.40046230      -0.21181544      -0.37328878
Fe      15.37444100       8.05002349      14.08438666       2.81700000       0.34595804      -0.07897774       0.26525633
Fe       7.71014069      14.52834409       9.92993427       2.80800000      -0.10610347       0.26282555      -0.03225291
Fe       8.98901560      12.66879728      10.82595448       2.47800000      -0.17215238       0.03076706       0.01702935
Fe      10.02417280       7.16273285       7.28706284       2.70500000       0.25622105      -0.00667799      -0.54112972
Fe      16.26291184      13.64419233       9.40493622       2.87300000       0.22686071       0.00343659       0.04482054
Fe      13.95631251      14.58114180       9.78902217       2.80400000      -0.15155170       0.04987932      -0.02204485
Fe      12.14896427      10.27856676       5.50939071       2.57400000       0.24818059       0.15422040       0.03230080
Fe      12.77847176      14.98333976      13.77748217       2.92300000      -0.13445055      -0.03376428       0.26320760
Fe       9.41793348      12.21670984      14.47685279       2.27300000       0.04816107      -0.00944994       0.41181817
Fe       8.79388123      12.41960796       6.61982242       2.56900000       0.03515592      -0.06654020      -0.05604175
Fe      15.50245111      13.65337832      11.76134656       2.84500000       0.08277609       0.09217744      -0.12446336
Fe      16.55601519       9.90462375      12.43550155       2.71900000      -0.04326631      -0.72908941      -0.10631496
Fe       9.68401317       5.79950239      13.24830546       2.81500000      -0.12274474      -0.09278304      -0.09111139
Fe      10.94033947      13.89707460       6.72653706       2.85000000      -0.36108135       0.37916333      -0.23781539
Fe      14.73505028      11.37297855      12.12206113       2.15200000       0.11744798       0.08910635      -0.18304733
Fe      10.62042341      14.24226128      12.73603768       2.51800000       0.17555573      -0.31759406       0.37974443
Fe       5.59203065      10.98181558      12.46506083       2.94100000      -0.08754820      -0.29480600       0.13160890
Fe      12.90701025      12.45722181       6.14139762       2.70000000      -0.13952074       0.40116502      -0.10635699
Fe      14.34536349      12.26528357       9.89639228       2.36700000       0.13693845      -0.18057779       0.29370080
Fe      13.73009453       7.27235757      10.68004778       2.25300000       0.26134851       0.06863904       0.19493906
Fe       7.22646046      10.26269252      14.61372094       2.84000000      -0.11099152      -0.07576883       0.20164338
Fe       9.91133207       8.82747642       9.10001294       2.41200000       0.24233323       0.40985248      -0.30662181
Fe       8.84719798       6.59820806       9.30653924       2.72600000      -0.23953901      -0.29958182       0.13435333
Fe       6.97325744      12.45693815       8.70433717       2.71700000       0.07628594       0.39323634      -0.06105768
Fe      15.90670651      11.18910807       8.28775267       2.74000000       0.51079356       0.01471792       0.30954262
Fe      15.13909862       5.31311131      10.88793303       2.91100000       0.03576061      -0.01683939       0.30419665
Fe       9.72115051      13.37074360       8.72159670       2.53600000       0.31240989      -0.10713966      -0.30306227
Fe       6.25389695       7.36671986       9.09703597       2.89000000       0.05453821      -0.23728105       0.04462251
Fe       7.93867442      11.56327352      12.70834296       2.27700000       0.27234844      -0.21056066       0.12421723
Fe      15.67200124       8.87973773       7.72861999       2.71100000       0.00912777       0.59191165      -0.35896995
Fe      10.74900767      11.78616038      12.51425561       2.47500000       0.09097496       0.15374296       0.10612658
Fe      13.68939805       9.29006402      16.18146958       2.84200000      -0.16199556       0.01411173      -0.04578946
Fe      12.01912168       5.92276931      14.31215457       2.79500000       0.03295140      -0.15393156       0.21187168
Fe      14.88272268       9.64448591      10.10607537       2.63800000      -0.54753506       0.36797204       0.02615271
Fe      13.64242973       5.57926660       8.90583149       2.71700000      -0.05493465      -0.11655105      -0.16359484
Fe      14.74734274      10.87641073       6.13486363       2.81500000       0.14805630       0.01569126      -0.00628217
Fe      11.47808846       6.95501471       9.47591206       2.41600000       0.03779980       0.38672373       0.15949626
Fe       8.23368717       7.55883101      14.09640958       2.80300000      -0.39821060      -0.46565824      -0.20186445
Fe      13.88149874       6.73071871      15.57395452       2.89500000       0.19485154       0.15184373       0.04482261
Fe       6.19680490       9.87715857       8.56485361       2.70600000       0.00953369       0.09980623      -0.10491502
Fe       5.00000000      11.51294419       9.94530734       2.90700000      -0.07635271      -0.01334072       0.26995982
Fe      12.63322968      11.18321778      11.02961563       2.03400000       0.59269092      -0.09821142       0.08274129
Fe       7.90384698       8.39433394       7.62438702       2.73400000      -0.03086620       0.28057829      -0.01124936
Fe      16.69904343      12.14852633      13.27139938       2.89200000       0.01654939       0.00336635      -0.01109948
Fe      11.87094070       7.04821838      12.13385977       2.42500000       0.31951989       0.16352492       0.01325284
Fe      12.41853852       6.66343382       6.97808079       2.69600000      -0.24172235      -0.16953885      -0.02617687
Fe       9.55597677       9.74158699       6.31414217       2.68400000      -0.10924656       0.07654685       0.00984489
Fe      10.25120089       5.48818644      10.93582333       2.70700000      -0.20886935      -0.22893654      -0.31123612
Fe       8.24643856      14.04344389      12.70376117       2.81600000       0.00538835       0.27763730      -0.02783000
Fe      12.28900784      15.53837345      11.39120964       2.82000000      -0.08674821       0.20697791       0.04089209
Fe      10.85627828      11.17954503       9.59967774       2.12400000       0.03710933       0.00399670       0.10393999
Fe      17.11827119       9.19232369       9.79233042       2.88900000       0.17551471      -0.01995717       0.13086042
Fe      13.18415880      11.61804392      16.02379486       2.85400000       0.03682486      -0.07032475       0.18424817
Fe      15.96452007       7.71007679      11.65076198       2.75600000       0.19505091      -0.34692972      -0.16413232
Fe       9.45418185      10.20615769      11.20470489       2.17600000      -0.29107744      -0.17527634      -0.28386849
Fe      11.22054150      10.23045055      15.13662339       2.59000000       0.04971925       0.15691320      -0.44898730
Fe       5.50531617       9.11537636      10.76570321       2.86200000      -0.43845123      -0.31627966       0.18555684
Fe       7.58389457       6.67811031      11.42530108       2.92000000       0.20837232      -0.12744169       0.37376517
Fe      11.16923346       8.13775558       5.34725537       2.87400000       0.10533085      -0.48771223      -0.04172417
Fe      16.65430518      11.55345238      10.62131013       2.74500000       0.10264896       0.14370999       0.15039180
Fe      14.09639632       6.34358660      12.94502761       2.74900000       0.09105644       0.26811789       0.04726677
Fe       7.12583948      12.79769733      14.50387949       2.94700000      -0.14619213      -0.04388709      -0.03315200
Fe      10.91492953      11.43322810       7.31557608       2.34200000       0.01172956       0.08577044       0.09038242
Fe      11.87819239      12.86873670      14.41277477       2.36100000      -0.12902006       0.41985411       0.65455084
Fe       9.53182678      15.76162033       8.27522928       2.87800000      -0.11293648      -0.04350691       0.18108106
Fe      10.61147167       7.87396959      14.03926322       2.18000000      -0.24196086      -0.16417298       0.49293197
Fe      12.93704391      10.91796806      13.57957677       2.26300000      -0.09265129       0.38763047       0.07238907
Fe      11.72374444      15.24090510       8.98928980       2.55000000      -0.32695200      -0.13725875      -0.27854467
Fe      11.72832726       7.79275127      16.27855789       2.73300000      -0.09715253      -0.01680228      -0.16088196
Fe       7.26002632      10.65534605       6.54192137       2.89400000      -0.30563825      -0.11609068      -0.01327924
Fe      11.31976946       9.96562142      17.41323074       2.91800000      -0.13994235       0.32033001      -0.34371050
Fe      13.38333007      10.66344378       8.12536081       2.71800000       0.16252098      -0.06562357       0.06418550
Fe       9.66716841       7.82784215      11.62455671       2.59800000      -0.20907003      -0.05130595       0.07595797
Fe       7.79936209      14.37948244       7.50398824       2.81900000      -0.02860812       0.10661315      -0.28450917
Fe      15.06628057      10.39329579      14.39551491       2.66900000       0.05607786       0.24329740       0.16724579
Fe      14.88637984       6.60312211       7.06242464       2.88400000       0.05410743      -0.14074838      -0.15493595
Fe      11.22450115       5.00000000       8.45306736       2.89100000      -0.18658714      -0.23144504       0.06244830
Fe      11.64800307       9.05651956       7.56033059       2.42300000      -0.43998488      -0.35043025       0.41951762
Fe       8.82788103      10.94999673      16.37199152       2.85600000       0.31074674      -0.12396439      -0.19927334
Fe      12.10889646       9.11340904      10.25948926       2.18000000       0.18649947      -0.58313625      -0.23839795
Fe      10.48450730      11.85606005       5.00000000       2.92400000       0.06345010       0.20559977       0.07834057
Fe       9.98434647      14.32113553      15.08937534       2.98100000       0.10710079       0.23368062      -0.17675161
Fe       9.31938255       9.79160300      13.67062993       2.42400000      -0.23588036       0.20454982      -0.13204032
Fe      14.71400537      13.15069587       7.63285904       2.62500000      -0.10715962      -0.26238407      -0.33059491
Fe      14.48433990      12.86125962      14.15928399       2.83400000       0.21697543       0.10592215       0.06426544
Fe      12.88114300       8.38133922      14.15948282       2.32800000       0.51288159      -0.12357557       0.30959256
Fe      11.43273386       9.47637386      12.47858867       2.08900000      -0.14046976      -0.14485985      -0.00886791
Fe      13.14617792      13.34977357      12.20184833       2.41200000      -0.28466854      -0.44834805      -0.18398287
Fe      12.42692974      12.91276398       8.52265816       2.41100000      -0.42889329       0.14435459      -0.00088238
Fe      13.98682327       9.05136761      12.24963487       2.47700000      -0.23110468       0.05114405      -0.16766347
Fe       6.38091877      12.97748172      11.38585702       2.79500000      -0.01450977       0.57752315      -0.27311776
Fe       7.21710042      10.87884598      10.57807960       2.30800000      -0.24266611       0.09325851      -0.09690597
Fe      13.72593235       8.65370222       6.22473605       2.69100000      -0.09180423      -0.08225079      -0.36744749
Fe       7.83985410       8.67568162      10.12633959       2.22900000      -0.27588355       0.10535279      -0.37463184
106
Lattice="21.562002830000004 0.0 0.0 0.0 21.504577890000004 0.0 0.0 0.0 21.45453595" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="14.423072530954535 -0.17217248318321024 -3.5300767031613858 -0.17217248318321024 14.282179998683727 -0.39190778336945625 -3.5300767031613858 -0.39190778336945625 16.15038799975984" energy=-778.65759132 stress="-0.0004139884088864119 4.941902095691846e-06 0.00010132451559487892 4.941902095691846e-06 -0.0004099443416369692 1.1249009482488139e-05 0.00010132451559487892 1.1249009482488139e-05 -0.0004635678990429568" free_energy=-778.948791 "energy_our GAP"=-782.0788994352358 "binding_energy_our GAP"=-3.897331586726237 "energy_GAP Dragoni"=-366757.2355297682 "binding_energy_GAP Dragoni"=0.812825706771946 "energy_EAM Mendelev"=-367.9362998749797 "binding_energy_EAM Mendelev"=-3.471097168631884 energy_Finnis-Sinclair=-380.3552494745885 binding_energy_Finnis-Sinclair=-3.588257070514986 pbc="T T T"
Fe      10.52327670       7.80308397       6.18666698       2.82400000      -0.38005287      -0.47028009      -0.13934191
Fe      13.38933005      13.16379332      12.38355709       2.34200000      -0.11649549       0.20023421       0.16695956
Fe      12.43845912       6.03085566      12.40005014       2.60500000      -0.05677677      -0.18724141      -0.33722942
Fe       5.41421043       8.22132611       7.41398174       2.94700000      -0.03662346      -0.05122250       0.12122092
Fe       6.68550461      13.84530965       7.77580386       2.83100000      -0.05429429       0.04577137      -0.12835232
Fe      10.74888944      15.29125620       7.39730106       2.89600000      -0.09385138       0.04216392      -0.01213575
Fe      14.91051352       7.21414606      12.49793619       2.86100000      -0.01021501       0.03124830      -0.03620742
Fe      13.30138710      15.70116094      12.87679554       2.83500000       0.00210862       0.07815968      -0.16061065
Fe      14.06429960      10.33507030       6.07588616       2.91300000       0.27118788       0.13645860      -0.47072220
Fe       9.22719461       9.47077729       9.96223349       2.43700000      -0.25354338      -0.47325523      -0.31565893
Fe       9.40041245       5.32246419       9.38808947       2.75400000       0.35657032      -0.45218089       0.07217786
Fe      13.08860334       8.55219589      11.80226604       2.65200000      -0.16219029       0.10212438      -0.22019404
Fe       8.59742202      15.40610706       8.80531581       2.79000000       0.26288135       0.51027006       0.05575458
Fe      13.19464955      13.97213831      14.65594989       2.83800000      -0.05388155      -0.08771247       0.27535606
Fe      13.29911256      10.91602878      12.16601359       2.39300000      -0.39821352      -0.06252778       0.30536789
Fe       6.40443897      12.57229643      13.69176365       2.69000000      -0.06678317      -0.35859846       0.06302769
Fe      11.70359174      10.35112934      10.24842610       2.31500000       0.55657904      -0.16219651      -0.75007473
Fe      10.95320420       5.62972754      14.22172851       2.91800000      -0.08446631      -0.06567058       0.21451946
Fe       9.00594544       9.25312743       5.00000000       2.88200000       0.25823263      -0.16468574      -0.10237033
Fe       7.40106865      12.81506682      11.55985339       2.20900000      -0.29099298       0.24250098       0.19341797
Fe      11.24223986      14.15397356      13.06387370       2.32400000      -0.13259809       0.52512059       0.10878523
Fe       7.36468539       8.67630339      14.16420422       2.65800000      -0.24290362      -0.06420207       0.19408206
Fe      14.50432063      14.71737815      10.90508130       2.72800000       0.13009636       0.30513710      -0.85153565
Fe       5.61956254      10.14196307      13.58998312       2.85700000      -0.17409610      -0.06524422       0.28779107
Fe      12.18868571       9.63123225      13.95575745       2.25500000       0.18803438      -0.10663862       0.12582496
Fe       5.00000000       9.62960034       9.83612537       2.90000000       0.00579881      -0.07195320      -0.41901128
Fe      12.83112128      14.76582448       8.58601220       2.75700000       0.17325730       0.05777793      -0.15682719
Fe      13.77518289      13.04192012       7.03946427       2.86800000      -0.04455918      -0.17883899       0.05581473
Fe       8.29785764      13.18413690       9.44688972       2.11600000       0.03989898      -0.34049042      -0.26494120
Fe       5.77170667      12.73832816       9.65976858       2.70300000      -0.28960921      -0.04162146      -0.17258809
Fe       7.98080389      13.69086610      15.18095654       2.82400000       0.03008056       0.07884142       0.15691180
Fe      12.16738676      12.60040310      16.45453595       2.85100000      -0.00408011      -0.08984468       0.07883856
Fe      13.61239971      11.39481969      14.90962742       2.70400000      -0.09831478      -0.10586134       0.11185220
Fe       7.12213336      10.81164421      10.19921460       2.37600000      -0.02085386      -0.10225337      -0.42704957
Fe      13.38314536       9.06221632      16.05173540       2.91500000       0.03858187       0.06276004       0.18457232
Fe      11.06729040       9.03982216       8.30668453       2.16100000       0.01642031      -0.19394780       0.05506406
Fe      11.28554733      10.18690900       6.13491601       2.80800000      -0.21066370       0.22616426      -0.25236374
Fe       9.21715804      11.46013302       5.95530437       2.66300000      -0.00047805       0.08257276      -0.06659196
Fe      13.54400618       6.42604644      10.38063391       2.60500000      -0.16073474      -0.31531199       0.10919106
Fe       9.73957628       5.87974641      12.00417096       2.54100000       0.22504436       0.33034994      -0.09309750
Fe       7.09766183       8.76874084       8.75170076       2.46000000       0.40918700       0.43787751       0.18230581
Fe      11.31104741      12.51126830      11.37176397       2.11700000      -0.11031303      -0.24396238       0.55448509
Fe      15.32792680      14.22943731      13.06942955       2.89200000       0.19008278      -0.02706344       0.27504074
Fe      15.29654897      12.33616627      10.89572315       2.74400000       0.11843628      -0.04971902      -0.11318368
Fe      10.67319738      10.22415939      12.20057808       2.19500000      -0.27364360       0.00656076       0.46332034
Fe       7.90928433      11.39481154       8.05374994       2.27800000      -0.33468609       0.12641336       0.04755456
Fe       9.05157855      13.54689732       7.14980687       2.65000000       0.06969572      -0.18606663       0.02016952
Fe      11.69611972       6.53318186       8.36776708       2.74700000       0.02514040      -0.23468785      -0.18178510
Fe      11.37063408      10.35635922      16.11270709       2.58200000       0.10635887       0.21347903       0.20240725
Fe      11.01130890       7.80317208      13.01334163       2.34100000       0.10619775       0.40134381       0.23826867
Fe       7.19511112       6.16331328       8.45569504       2.85400000      -0.26883271      -0.14875830      -0.15936196
Fe       8.37731239       5.00000000      13.63361745       2.89000000      -0.01345655      -0.27671714       0.07767341
Fe      13.11711130       7.33174092      14.26204697       2.68400000       0.19168518      -0.30899787      -0.05546356
Fe       9.25377729      15.30489625      13.82790530       2.74300000      -0.06821281       0.26765957      -0.31327346
Fe       6.83149399      14.90757691      10.38174292       2.71300000      -0.09716095       0.31270116      -0.27342488
Fe      10.90078944       7.57002771      10.52016884       2.72800000      -0.01805833       0.02765111       0.15045374
Fe      14.13398663      10.36682062      10.00387515       2.29300000      -0.14548028      -0.35601583       0.22369023
Fe       8.43968983      16.50457789      11.40459099       2.87300000      -0.01455896       0.02930532      -0.10289150
Fe       8.93145641       8.51357791      12.29081459       2.34400000       0.03801395      -0.43040442      -0.54368734
Fe       9.38725603       7.30283576       8.25817497       2.25600000      -0.22465841       0.39453126       0.24211000
Fe      10.80678484      16.41310340      12.25733909       2.79600000       0.12188668       0.16170381       0.02086866
Fe      15.57404102       9.86258187      11.87716704       2.60500000       0.06690173      -0.43767346       0.18515613
Fe       5.61461147      11.02453637       7.88429057       2.82200000      -0.14436304      -0.19750716      -0.08361751
Fe       9.07485194       9.49432922       7.41246764       2.18800000      -0.04786008       0.23351830      -0.80044437
Fe      11.50708717       5.08628801      10.40143178       2.85800000       0.21826857      -0.19453310      -0.05017003
Fe       6.53438123       8.90624593      11.58213256       2.52200000       0.08689633      -0.12392279      -0.11134551
Fe      12.82802031      10.77874591       7.87389491       2.49100000      -0.31997192      -0.07449572       0.81259569
Fe       7.76614919       7.55239746       6.50225430       2.87700000      -0.01379485       0.01953673      -0.24452216
Fe       6.97275397       9.84916568       6.23581812       2.74200000       0.03837465      -0.03035640       0.18232298
Fe      12.94564071       8.41572914       9.31049714       2.15900000       0.64315578       0.46902899      -0.09420074
Fe      14.92609747       9.09154439       7.98780562       2.68700000       0.23809120       0.08524532      -0.24435382
Fe      11.69703566      16.06949420      14.57192756       2.87500000      -0.15010366       0.09625524       0.06092432
Fe      15.19533177      13.79592712       8.84281600       2.87000000       0.19079147       0.06038892      -0.08913168
Fe      15.25882598       8.14894574      10.19964364       2.72700000       0.17656975      -0.24956616       0.01884774
Fe      14.57421631       9.26776699      13.94372633       2.68600000       0.32920577       0.33988764      -0.32810213
Fe       7.59483549      10.91440177      15.03467213       2.71000000      -0.02459383       0.47499282       0.22293439
Fe       9.13785074       7.12938424      14.37556865       2.53500000      -0.27269564       0.02290838       0.20243743
Fe      10.35860305      11.46751725       8.50893616       2.51800000      -0.41758808      -0.42730386       0.03352795
Fe      11.17126973       7.93440014      15.51274827       2.70800000      -0.10657670       0.02272190       0.38995403
Fe       9.38474973      14.40928790      11.32672838       2.62100000       0.38890495      -0.28612663       0.27125162
Fe      10.68184671      14.08508184      15.38236944       2.61700000      -0.39614020      -0.32215344       0.05600005
Fe       9.14251733       9.11326731      16.35341571       2.90700000      -0.29224176      -0.01925888       0.10032913
Fe       9.34113077      11.61443104      10.80480668       1.95100000       0.02150682       0.65216955       0.07469982
Fe      15.20248122      11.50142746       8.21281137       2.64700000       0.11690652       0.41581404      -0.01303983
Fe      12.16184525      14.80799932      10.92602186       2.33300000      -0.63992314       0.08040850      -0.07016169
Fe       7.86103783      10.65654313      12.59162567       2.47700000      -0.07618078       0.13685577      -0.06416868
Fe      11.44595149      12.85924558       7.07308377       2.66300000       0.34137166       0.18402569      -0.34542569
Fe      15.33150331      11.80031165      13.29272014       2.79500000       0.34731882       0.14654775       0.21212873
Fe       8.28846327       7.24595087      10.38083498       2.37500000      -0.34412215       0.17306071       0.47751299
Fe      10.65442459      13.73900667       9.26958235       2.46100000      -0.03827815       0.08448338       0.00933230
Fe      13.03574135      12.60314579       9.63215103       2.71000000       0.30992076       0.11192265       0.16406277
Fe       5.35184926      11.40956335      11.66360789       2.64300000      -0.08697157      -0.40492939       0.33874925
Fe       7.16663538      14.78009171      12.80960378       2.69400000       0.49404280       0.24665777       0.66796298
Fe       5.16099525      13.81446682      11.84772280       2.89500000      -0.23207584       0.10768592      -0.05308615
Fe       9.14060897      12.63519991      13.38083834       2.72400000       0.36182560       0.07606993      -0.21200841
Fe      16.56200283      10.35007631       9.77017382       2.90400000       0.02897431      -0.14732953      -0.06282023
Fe      11.45942884      11.97140520      14.06017715       2.57300000       0.05572838      -0.21728862      -0.35672840
Fe       7.63209921       5.04088328      11.00485866       2.89900000      -0.28761576       0.14438398      -0.09261217
Fe       9.68600081       9.84204055      14.30814007       2.46900000       0.18221376       0.13843888      -0.32613545
Fe      14.18216771       6.74328204       8.07777118       2.89100000       0.31973549      -0.12244774      -0.22905271
Fe       5.86016422       7.09014495      10.14009880       2.88300000      -0.14318989      -0.05755952       0.11857452
Fe       7.21777356       6.77760341      12.60423769       2.67900000      -0.11676423      -0.28712332       0.12360203
Fe       9.61248859      11.98591619      15.80150363       2.71400000       0.20024344      -0.32762656       0.37733164
Fe      10.62565558      16.17361510       9.74634021       2.83800000      -0.02746899       0.23437497      -0.10413678
Fe      12.84438609       8.33044032       6.77733226       2.69700000       0.33914263       0.01204120       0.15217546
Fe       6.97631421      12.28737535       5.97936529       2.86800000      -0.24269469       0.19506781       0.20794747
107
Lattice="20.546911369999997 0.0 0.0 0.0 21.578121969999998 0.0 0.0 0.0 22.860150299999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="7.565779278165626 0.7839385653299311 -0.5594126310862186 0.7839385653299311 13.40768947712743 3.3342809750751505 -0.5594126310862186 3.3342809750751505 17.17392388624211" energy=-785.78790864 stress="-0.0002239074427517698 -2.320047585105793e-05 1.655568409602398e-05 -2.320047585105793e-05 -0.000396797389093446 -9.867725439724505e-05 1.655568409602398e-05 -9.867725439724505e-05 -0.000508258202889887" free_energy=-786.10206121 "energy_our GAP"=-789.253095044523 "binding_energy_our GAP"=-3.8954259118143346 "energy_GAP Dragoni"=-370218.1940302145 "binding_energy_GAP Dragoni"=0.803624021219548 "energy_EAM Mendelev"=-370.9263665805871 "binding_energy_EAM Mendelev"=-3.466601556827917 energy_Finnis-Sinclair=-384.3277113225903 binding_energy_Finnis-Sinclair=-3.591847769370003 pbc="T T T"
Fe       7.38812468      10.69897825       8.04952473       2.39500000       0.09922312       0.01115198       0.55842901
Fe      11.60034082      11.99449461      12.06818488       2.11700000       0.26343845       0.09518470      -0.24028300
Fe      12.57532110       8.98976331      16.71756018       2.85200000       0.26687218      -0.11441214       0.46485709
Fe      14.44173910      14.49195787      10.67062134       2.91500000       0.31025112       0.15851534       0.11313508
Fe      11.47038738      10.57049136       7.34110034       2.15800000      -0.04249625       0.29116153      -0.43226658
Fe       9.34456312      11.38404911      16.32868675       2.45000000      -0.40574502       0.01612375      -0.26591594
Fe       8.89061515      15.12718924      14.64493734       2.71900000      -0.03089901       0.12562345      -0.19972594
Fe      12.31356192      14.31910649       6.73012891       2.83800000      -0.11077250       0.43672406      -0.10689768
Fe       9.98723965      13.78204599      12.70167265       2.55800000      -0.21604022      -0.08923827       0.17457050
Fe       9.64717469      11.82747048       8.15332064       1.85200000       0.39264777      -0.05370774       0.31631057
Fe       9.44392724      11.00465892      12.13045476       2.21600000      -0.06208640      -0.05224716      -0.09805027
Fe      12.26045685      14.61066675      11.91750842       2.68100000       0.01038086      -0.31550713      -0.20263112
Fe       8.38713098      13.65500526      16.45959968       2.82900000      -0.14198878      -0.02301110       0.21816128
Fe       9.61138404       9.52749415       8.26773981       2.15100000       0.32428499      -0.63768054      -0.11131602
Fe      10.16219203       8.68302971      10.49032460       2.41200000       0.31994823      -0.17777125       0.16509451
Fe       7.90337896       9.47266452      16.81854838       2.83200000      -0.18320050      -0.02013066       0.11450174
Fe      15.54691137      10.66842835      12.57383746       2.95200000      -0.14198014       0.28826023       0.23004446
Fe      13.35352279      11.65817629      17.54589668       2.97000000       0.31923842       0.04069400       0.01069431
Fe       8.48516149      10.78258580      10.10629749       2.48000000      -0.14159227      -0.33415008       0.21369516
Fe      10.44712716      11.00844645      14.09432391       2.41400000       0.39889049      -0.04599081       0.28940002
Fe      10.20650981       9.23960980      15.96961750       2.46900000      -0.17714251       0.14846268      -0.14035676
Fe      10.57223807      15.17123469      16.45887216       2.88200000      -0.18436918       0.06349494       0.12511518
Fe       6.60499407      10.67074422       6.01282744       2.99100000      -0.22083599       0.08330795      -0.36958103
Fe       6.07087319       8.66973804       7.90451764       2.87900000      -0.04607473      -0.16904246      -0.23459766
Fe      14.55725682       8.39542117       8.41067320       2.77200000       0.30301036       0.06314621       0.13585752
Fe      12.55053463      14.75050526       9.16942727       2.52200000      -0.36121315       0.31269895      -0.01014401
Fe      10.84467294      15.83174388      10.32076093       2.73800000      -0.23652431      -0.00259715      -0.07252242
Fe       9.20059109      10.64968652       6.01940629       2.74000000       0.02689528      -0.16866264      -0.08220573
Fe      13.55024561      10.65207207       8.76767817       2.43800000      -1.07772371      -0.19667732       0.49223185
Fe      14.07978765       8.66605245      12.68870860       2.61900000      -0.33798629      -0.27294339      -0.02220530
Fe       5.84235058      13.15437064      12.54728224       2.79900000      -0.27461654      -0.13498966      -0.04743891
Fe       8.04324506      12.99734003       9.11352277       2.08900000      -0.45306815       0.24768093       0.07628128
Fe       9.55659979       5.99231931      13.95521527       2.68900000       0.06123866      -0.17294598      -0.00534077
Fe      11.90632559       5.16145848      13.81745314       2.83700000       0.12584709       0.00653343       0.22028634
Fe       9.65855119      15.29887640       6.23324360       2.94400000      -0.15093326      -0.24941266      -0.06858677
Fe      12.11814337       9.01569243      14.40741071       2.33200000       0.44121318      -0.16451256       0.31622668
Fe      14.21843328      13.11319140       8.28588910       2.80900000       0.47117476       0.11500440      -0.13659742
Fe       7.91612808       9.97243750      14.34725222       2.61700000       0.62477339       0.21763055      -0.19162100
Fe       6.11614001       8.85852988      15.24469577       2.87600000      -0.05603254       0.17078394      -0.00158400
Fe      11.99841786       8.41343652       8.42164446       2.35400000      -0.79268899       0.49707790       0.58876268
Fe       6.34550851      14.27008283      10.22484099       2.84800000      -0.31996761       0.27553055       0.00509804
Fe       6.44861140      13.96247469      14.86617818       2.88500000       0.01687503      -0.23317318       0.21047329
Fe       8.07245982      12.55269539      14.02718398       2.65600000       0.48251404      -0.43560453      -0.11795631
Fe      12.66773992      13.83323874      16.09172094       2.80000000       0.05025786       0.14842704       0.20939073
Fe      10.83290508       8.59495719       6.19339322       2.86400000       0.11124081      -0.17809746      -0.13225395
Fe       7.48398182      14.84930227      12.70308577       2.72500000       0.11996249       0.19670545      -0.02142665
Fe      11.45448071      15.31495396      14.17188044       2.76700000      -0.08110507      -0.01146876       0.23860596
Fe       6.01389042      12.94393495       7.81980356       2.88400000      -0.19908746      -0.10961818      -0.10270257
Fe      13.23819204      10.88378321      13.54934053       2.21400000       0.12418039      -0.11202415       0.33198999
Fe      10.34822853      13.17391991      10.35433301       2.62800000       0.21694430      -0.29587140      -0.40345758
Fe       6.93912755      11.59435221      16.06534476       2.74900000      -0.07418312       0.23688648       0.29281559
Fe      11.25266681       6.52311931      10.13621378       2.63300000      -0.08238437       0.00072765       0.16341993
Fe      11.20515667       7.04921401      15.33677764       2.80700000      -0.37644960      -0.25922603      -0.03055715
Fe       9.16510991       7.00912932      11.75017377       2.19700000       0.02372833      -0.39599148      -0.39587814
Fe      11.79938208      12.63184959       8.35541531       2.14200000       0.34957098      -0.03766159      -0.44618947
Fe       9.17158263      16.57812197       8.69969375       2.83900000      -0.06635257       0.28267359      -0.17906496
Fe       5.00000000      10.79327611       8.18821323       2.85800000      -0.06655712      -0.12286767      -0.04190973
Fe      15.07970043       7.27071969      10.86872164       2.86800000       0.13800832      -0.14418706      -0.14007016
Fe       8.73393493       5.78862994       9.89741471       2.90800000       0.08560949      -0.02026204      -0.00776148
Fe      14.29243003      12.84225785      12.44523412       2.62500000      -0.24868940      -0.15183539      -0.16873138
Fe      13.50122391      10.64783582      11.23009952       2.21100000       0.03913506       0.08585094       0.03619768
Fe      15.28552549      12.02803395      10.22892471       2.84700000       0.43941052       0.05003847      -0.16181949
Fe       7.98739217       8.16599042       9.32506802       2.51900000      -0.13475638       0.08205688       0.07116329
Fe       8.53098599       7.55103641      15.50261501       2.74800000      -0.14940370       0.13525373       0.58797981
Fe      15.47007235      10.82518799       7.75605492       2.90500000       0.24622404       0.10206717      -0.11817567
Fe       7.84072712       5.22803167      12.39944631       2.87700000      -0.03301555      -0.10174222      -0.22030698
Fe      13.00086247       7.18839057       6.91396577       2.83800000       0.03187108      -0.46168193      -0.78300094
Fe       6.05493139      11.85325541      10.13350679       2.66000000       0.13836229       0.17165339      -0.01485892
Fe       8.06299622      12.87210903      11.48113154       2.30800000      -0.14820216       0.36869924      -0.09500968
Fe      13.48982903       6.38508762       9.24117698       2.84400000       0.01097156      -0.20986623      -0.01108488
Fe      12.98077702       8.42003736      10.54529850       2.53700000      -0.39343514       0.02852202       0.19312654
Fe      11.32530932      16.32203272       7.71595663       2.81500000      -0.00176543      -0.14164736       0.06925287
Fe       9.95264626       7.16663349       8.09493075       2.78100000      -0.19858590      -0.25326506      -0.00952875
Fe      11.25454200      10.67122036       9.89381059       2.55000000       0.19263361       0.41823692      -0.07296858
Fe      13.42267346       9.53867866       6.46908645       2.81600000       0.04209551      -0.24393344      -0.09240017
Fe       6.90564148      11.04710207      12.26566002       2.19400000      -0.50932827      -0.40505175      -0.18653672
Fe       5.62287958      11.25545963      14.24845633       2.85500000      -0.05195574      -0.10618124      -0.17573652
Fe       9.71401112       8.55111013      13.59565148       2.51800000       0.33093641       0.05428161      -0.13972212
Fe       8.17503468       8.56631476       6.66362747       2.88600000      -0.30436817      -0.20057857      -0.03235726
Fe       6.07963308       9.43911969      10.23020656       2.76500000       0.21740867       0.24660478      -0.08714068
Fe      15.40040718       9.59553125      10.35191131       2.70200000       0.14748864      -0.19806628      -0.07720606
Fe       8.58215173      15.06626428      10.46873203       2.50200000       0.30046654       0.07971668      -0.16909379
Fe      13.89236370      14.74592222      13.88135222       2.94500000       0.20150080       0.12563465       0.07093277
Fe      10.60430542      12.76780799       6.09597503       2.72600000       0.15338390       0.16913216      -0.01840046
Fe       9.97516265      14.31605350       8.21215699       2.42700000       0.23095498       0.02763210       0.35927104
Fe      10.87243610      12.93263753      17.44205170       2.81900000       0.18280472      -0.00938935       0.39441181
Fe      14.35230730       9.87569732      15.39220255       2.93600000      -0.21378755       0.11068532      -0.14610380
Fe       8.01779097       9.04845079      11.80230812       2.32300000      -0.05786862      -0.19914926       0.06078645
Fe      12.31721622      13.02544534      13.93297479       2.16000000      -0.33322046       0.45293864      -0.00240599
Fe      12.91953874      12.70211256      10.34377344       2.20300000       0.23691787       0.23411586      -0.04279038
Fe      11.53104766       9.62554921      12.21013373       2.27300000       0.14073623      -0.04819193      -0.15710057
Fe       7.32182853       7.35989546      13.51783046       2.64000000       0.23569503      -0.07884350       0.01325123
Fe      13.23092695       6.00324930      11.82912328       2.82600000       0.34939244       0.01739481      -0.28716843
Fe      11.50387313      10.71985853       5.00000000       2.89700000       0.04338336      -0.10876611      -0.15764462
Fe      10.48121798       5.00000000      11.91978033       2.85300000       0.11667899      -0.06818216      -0.42506787
Fe      12.10827327      11.27445824      15.79340577       2.48700000      -0.76907095      -0.03353314      -0.43296271
Fe      13.46868784       7.01376784      14.29260974       2.88900000      -0.02307689      -0.10413834       0.02068205
Fe       9.73662132      16.09991186      12.51237698       2.85300000      -0.03040195       0.30963664       0.03966543
Fe      11.53532735       7.25586636      12.61518835       2.43600000      -0.13982244       0.36975213       0.10987364
Fe      10.30992635      13.20327720      15.09347732       2.37900000       0.32331399       0.14059708       0.36273005
Fe      13.17260573      11.98091970       6.39751025       2.78700000       0.37624191       0.01231077      -0.15557112
Fe       5.79540586       9.03484782      12.73379619       2.80900000      -0.43811422       0.07389920       0.35783704
Fe      14.39900476      12.36236834      15.09499767       2.89700000       0.13362156      -0.06382527       0.11293849
Fe       7.54673295      14.97956019       7.92728775       2.84700000       0.15578706       0.30272433       0.02003141
Fe       8.12683210      12.87417748       6.58195960       2.82200000      -0.13035931       0.17581855       0.00205116
Fe      11.07132488      10.52162028      17.86015030       2.86200000       0.11787901      -0.01785440       0.30428213
Fe       6.68203103       7.07459925      11.09284460       2.91700000      -0.19219061       0.08194142       0.03807733
108
Lattice="22.40865063 0.0 0.0 0.0 21.509999709999992 0.0 0.0 0.0 21.53628521" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="6.759732031974472 1.9560218408734102 2.788507194384532 1.9560218408734102 4.827708318524492 4.383613259354251 2.788507194384532 4.383613259354251 6.864574597497916" energy=-794.24094312 stress="-0.0001989158659928937 -5.755905360418552e-05 -8.205625914972783e-05 -5.755905360418552e-05 -0.00014206299545573798 -0.00012899479203285603 -8.205625914972783e-05 -0.00012899479203285603 -0.00020200102522929038" free_energy=-794.52516605 "energy_our GAP"=-797.0150478814858 "binding_energy_our GAP"=-3.8989977237311306 "energy_GAP Dragoni"=-373678.2290633039 "binding_energy_GAP Dragoni"=0.8031433609257874 "energy_EAM Mendelev"=-374.8420242289644 "binding_energy_EAM Mendelev"=-3.4707594836015225 energy_Finnis-Sinclair=-387.7514693741135 binding_energy_Finnis-Sinclair=-3.5902913830936436 pbc="T T T"
Fe       6.60271414      10.54941462       7.49462224       2.84900000      -0.36883133       0.16316142      -0.05141127
Fe       9.55218766      14.99540655      13.16863243       2.61500000      -0.07717730       0.29431866      -0.10173001
Fe      16.45194326       9.84433416      14.29249745       2.89700000       0.18422016      -0.21841658      -0.17331782
Fe      14.58207682       9.96903928       6.34970186       2.69500000      -0.25731476      -0.43713843      -0.28785655
Fe      17.14256776       9.46253216      11.77509680       2.83900000       0.37529754       0.01529578      -0.16770652
Fe      14.77522744       9.74028612      12.47145397       2.30600000       0.04112045      -0.19976779       0.30807911
Fe       9.04373109      13.90286248       8.32476328       2.52100000      -0.05688430      -0.06382646      -0.10206736
Fe      12.99018624      13.66706100      13.98023640       2.43300000       0.15227069      -0.11053018       0.13896896
Fe      16.25556135      10.91107033       7.80615102       2.74900000       0.38705040       0.07358560       0.02021300
Fe      10.35000493      10.04609150       6.69132687       2.42100000       0.57795054       0.29153142      -0.21369319
Fe       8.81231221      11.10148758       8.46440471       2.42000000       0.05850745       0.06285075       0.37582611
Fe       7.39183341      14.23450598      12.14538613       2.65200000      -0.04066111      -0.11696411       0.27338724
Fe      11.54786524      10.68464530       8.95121846       2.29500000      -0.26894003       0.35870397       0.13574712
Fe      12.56270012       6.22767680       7.48377227       2.78800000      -0.17792113       0.01289051      -0.06240883
Fe       5.42165419       9.86541965      13.90790514       2.72100000      -0.13833032       0.31826860      -0.38181877
Fe       9.47451980      12.51740679      12.49002301       2.47900000       0.25678285      -0.30329277      -0.11112876
Fe      12.72855575       5.00000000       9.48634372       2.92300000       0.15081300       0.19537917       0.14032965
Fe       8.39354320      11.84984678       6.36188450       2.79300000      -0.10902987       0.10313633      -0.39771420
Fe      12.08885957       5.63522476      13.62944852       2.78400000       0.05136886      -0.27384628      -0.25248663
Fe      10.12221885       6.50876711      14.99246952       2.79000000       0.15873148      -0.24580845       0.29892652
Fe      14.04531417      14.83354453       9.43787989       2.89600000      -0.00249048       0.17169952      -0.01265761
Fe      10.65380807      13.54719216      14.75333860       2.84900000      -0.16712381       0.26445475       0.01590153
Fe      17.02781967       9.16769507       9.34355063       2.81600000       0.54782475       0.01578326       0.02638377
Fe      10.34371217       9.15688835      15.15398464       2.73400000      -0.06813541       0.24963910      -0.50732401
Fe      11.59729734      14.63599818       9.65074377       2.44200000       0.26408591      -0.25579338      -0.23650156
Fe       9.97479072       8.88927989       8.79386423       2.31500000      -0.13777300      -0.17856997       0.19192827
Fe       6.50939734      10.91702551       9.90891390       2.34100000       0.42856165      -0.34272460       0.35927646
Fe      14.42672619       8.57512567      14.60645518       2.54500000       0.14387529       0.33914601       0.30307755
Fe      11.49493806       6.05812654      11.35574752       2.45500000      -0.10056243       0.11979624      -0.18085586
Fe      11.07144089      16.19950562      11.30825170       2.80400000      -0.02480253       0.09240145       0.08289492
Fe      14.58258237      12.48867410       6.44775778       2.90900000       0.13845944      -0.06109695      -0.27025001
Fe      11.80162216      15.70233361      13.47578238       2.84200000       0.17715469      -0.13418085       0.44136681
Fe       8.30074653       7.92016078      15.98108414       2.85700000       0.07972250       0.09391704       0.14754245
Fe      14.86623137       6.62105171       8.51194075       2.91500000      -0.30516380      -0.07879232       0.31023384
Fe      16.01027590       7.66868290      13.03928509       2.79600000       0.11119748      -0.52382576      -0.15448445
Fe      12.47040446       8.69342684       7.95184157       2.66800000       0.01632021      -0.03323224      -0.06597521
Fe      11.26472859       8.72134883      10.85772475       2.36800000      -0.10053197       0.16697747       0.04619188
Fe      16.38712406      11.53918889      12.56716733       2.67300000      -0.21253428       0.48810190       0.23627518
Fe      13.17969207      12.62002075      10.23595700       2.55700000      -0.32329815      -0.31684361      -0.46599436
Fe       9.56129528       5.62322153      12.71484864       2.75000000       0.17009381      -0.40768632       0.03068399
Fe      14.16763640       7.58331174       6.38944364       2.80200000       0.07497653       0.20886453      -0.17360464
Fe       9.75241107       9.90124996      12.80951123       2.35400000       0.50177050      -0.28742843       0.60619572
Fe       7.28445755      11.44923653      12.58531732       2.63500000       0.33084626      -0.28843561      -0.20661952
Fe      13.39328816       7.60777683      12.43592648       2.44300000      -0.22896488       0.33044180      -0.21136426
Fe       6.88631161      12.85513270       8.38346944       2.80900000      -0.37043064      -0.14080772      -0.23305354
Fe      10.53928002      11.82769105       5.00000000       2.91700000       0.00055573       0.05772592       0.03105481
Fe      14.14337242       5.70249184      11.48120862       2.91000000      -0.00343228      -0.09516511       0.00398489
Fe      12.73175431       9.96390690      15.69464864       2.74400000      -0.29123161      -0.00336433       0.52846131
Fe      15.43095658      10.84312740      10.33518767       2.49900000      -0.70540565       0.03175843       0.15560776
Fe      16.38156110       8.44812232       7.02758064       2.90100000       0.20800952      -0.01138069      -0.00546734
Fe       6.84079458       6.96418829      10.24267773       2.75200000      -0.10136694      -0.27640039      -0.38053826
Fe      10.63457914      12.43630260       7.36979385       2.44000000       0.40084071      -0.09695665       0.01888403
Fe       8.69037725       7.68165141      13.52748657       2.22200000      -0.06227215      -0.21976185       0.15579490
Fe       7.30318482      14.89017409       9.80804591       2.88700000      -0.22040901       0.28444772      -0.09233695
Fe      10.82210329       6.63848788       9.13541671       2.48400000       0.45736334       0.22123169       0.17340668
Fe       7.08975724       8.95316100      11.92484174       2.68300000       0.23955054       0.33686008      -0.24910455
Fe      13.73298253      11.94493597      12.34669712       2.47300000      -0.21596333      -0.14255133       0.03548082
Fe      11.48950019      13.63878057      12.05054320       2.43000000       0.25883521      -0.32530169       0.30916473
Fe       9.47048385      16.15918984       9.15727524       2.91200000       0.32921467      -0.15021888       0.14016276
Fe      10.78242597      11.26592358      16.41195236       2.80400000       0.08975020       0.11404792       0.25650969
Fe       9.26921759      11.50560497      14.67122199       2.24700000      -0.83302145       0.37413638       0.03224186
Fe      12.83118952      12.44702346      15.97257640       2.86300000       0.03049828      -0.00174376       0.45211103
Fe      15.34139444       8.04147389      10.79156822       2.57300000       0.03177137       0.09891141      -0.03876129
Fe      10.46661026      12.45072016       9.83147747       2.21100000       0.31961922       0.52939402       0.72517019
Fe      11.05579001      15.04508479       7.32200097       2.86200000       0.02938420       0.10495377      -0.00658610
Fe      14.45394308      11.27420372      14.50631980       2.67600000      -0.40807615      -0.03977129      -0.13752200
Fe       9.48479633      14.39151042      10.80567008       2.25700000      -0.09141751       0.26146022      -0.01987241
Fe      11.64741679      11.55187561      13.99650080       2.40000000      -0.25800547       0.38316572      -0.22249423
Fe      10.53669039       7.56390365       6.82042463       2.78000000      -0.26390804      -0.17416089      -0.31809791
Fe       5.00000000       7.94814606      12.34047425       2.87400000       0.28922836      -0.23430763      -0.34801985
Fe      12.52248355      11.14333001       6.36181229       2.48500000      -0.43418768       0.21392017       0.31801510
Fe       5.44763864      12.65159618      13.34366781       2.87100000       0.13668708       0.06045679      -0.16410431
Fe       9.51553066      13.99514424       5.85018618       2.91100000       0.18812813      -0.24560185      -0.01843937
Fe       7.56393255       8.99767696       9.15182354       2.35600000      -0.23498199      -0.63538774       0.75618877
Fe      12.26334547       8.89159943       5.52522121       2.88700000      -0.15513327      -0.08405082       0.09532048
Fe      14.38826024       6.18593329      14.06706451       2.83600000      -0.04563736      -0.19893688       0.17109866
Fe       8.30647865       8.98765582       6.84474177       2.79700000      -0.11461017      -0.04373429      -0.24415906
Fe       9.08145785      10.24035017      10.73864478       2.51300000       0.00638440       0.84856524      -0.87832774
Fe       9.10094602       7.63963310      11.02353067       2.67700000       0.32254895       0.09074354      -0.24464873
Fe      15.38192503      12.96562477       8.70698468       2.66100000      -0.01919945       0.21950136       0.33290719
Fe      15.52182958      13.30408569      11.09590117       2.75100000      -0.21488391       0.28745008      -0.31229242
Fe       6.61714199      11.55987395      15.20218076       2.80800000       0.18973352       0.16856823       0.00107106
Fe       9.09378703       5.36134785      10.33457376       2.91400000      -0.32206584       0.23074363       0.14645239
Fe      12.48877104       9.60305903      13.26923962       2.32700000      -0.06500729       0.08114240      -0.40358224
Fe       8.10335904      12.53023314      10.44786408       2.26900000      -0.02267429       0.23043681      -0.51132353
Fe      13.84978878      11.11860061       8.43004340       2.35100000      -0.35133194      -0.31689081      -0.28176320
Fe       8.35532970      10.30295430      16.53628521       2.84800000       0.16049535      -0.14206485       0.27413759
Fe       5.78972010      13.01531827      10.88573757       2.81500000      -0.46814852      -0.08874664      -0.01794706
Fe       7.17551514       6.26299187      12.36915604       2.81200000      -0.23697935       0.01872211      -0.09831296
Fe      14.79852504       8.96835905       8.64542591       2.30800000      -0.08921184      -0.35094690       0.05228853
Fe      12.11755907      13.53536354       5.63731438       2.89900000      -0.16772420       0.06862316      -0.01679331
Fe       8.60238035      16.50999971      11.45957000       2.91700000      -0.05940645      -0.33305661      -0.10279243
Fe       7.79882675       9.66648882      14.25828451       2.34000000       0.00893434       0.19895271       0.37204061
Fe      13.09786511       7.35060871       9.94730323       2.40800000       0.41549267      -0.32028343      -0.49392196
Fe      12.31845493       7.57105757      15.02208768       2.65900000       0.42566328       0.14610808       0.06379974
Fe       5.06078714      10.64246638      11.73343579       2.75000000      -0.48217090      -0.04700518       0.20543436
Fe      12.85092075      13.32084409       7.90983503       2.50600000       0.06282869      -0.05556525       0.21930586
Fe      10.97563006       7.74844364      13.02612355       2.25900000      -0.43416208      -0.31332921      -0.16816482
Fe      15.27141737      13.43221271      13.56488777       2.88800000       0.38111030       0.30342829      -0.07448653
Fe       5.26746502       8.82250802      10.09567594       2.84300000       0.00518585       0.10913702       0.14806639
Fe      13.26166323       9.78844980      10.55729849       2.29400000       0.40147370       0.28532072       0.13504001
Fe      13.53964395      14.68178635      11.79918150       2.75500000       0.28181422       0.10727939      -0.13713673
Fe      11.45292161      11.19353748      11.57957974       2.43000000      -0.00867645      -0.59876185      -0.44724120
Fe       8.56918375       6.94665289       8.35951200       2.81500000      -0.25347955      -0.34881371       0.07730442
Fe       6.43930166       7.62768140      14.29856800       2.75700000      -0.35545251      -0.12181976       0.05981108
Fe      17.40865063      11.73061181       9.89464521       2.92400000       0.31816503       0.07219499       0.17845875
Fe       6.18975503       9.25158952      16.12503747       2.89700000       0.10996817      -0.08220556       0.04131269
Fe       7.91830559      13.43421802      14.28179124       2.78700000       0.04829866       0.14756135       0.30074420
109
Lattice="21.30951547 0.0 0.0 0.0 21.00733005 0.0 0.0 0.0 22.104224820000006" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="6.934826289576572 -2.295853347050837 -2.156907067603626 -2.295853347050837 11.544538132421627 -1.148831747488702 -2.156907067603626 -1.148831747488702 16.01531884893534" energy=-801.34503546 stress="-0.00019994994674185176 6.619571064958083e-05 6.218951063600491e-05 6.619571064958083e-05 -0.00033286050556255876 3.312395107444574e-05 6.218951063600491e-05 3.312395107444574e-05 -0.00046176530127532874" free_energy=-801.66475162 "energy_our GAP"=-805.35818645725 "binding_energy_our GAP"=-3.9078359770696505 "energy_GAP Dragoni"=-377138.8949366985 "binding_energy_GAP Dragoni"=0.7968839943519015 "energy_EAM Mendelev"=-378.0578408916149 "binding_energy_EAM Mendelev"=-3.4684205586386687 energy_Finnis-Sinclair=-391.5181443396411 binding_energy_Finnis-Sinclair=-3.5919095810976245 pbc="T T T"
Fe      14.63954560      11.10313711      17.10422482       2.88700000       0.12909331      -0.06368331      -0.15956624
Fe      12.29523026      13.48643698       6.44123861       2.76000000       0.13606263       0.16021255      -0.31483317
Fe       9.66976082       9.77453468      13.22311223       2.29600000      -0.28078594       0.00134855       0.07259247
Fe      10.59568136      14.01606718      10.79613986       2.13700000       0.60472301       0.01128505       0.30883162
Fe      10.21356711       8.45574429       8.64729051       1.86200000      -0.44273623      -0.22009471      -0.35916900
Fe       6.75766278      14.59485521      10.78724554       2.87300000      -0.28735305       0.21767730      -0.00075597
Fe      13.11493555       9.31174631      16.25001025       2.69000000      -0.04766336      -0.08931995      -0.07186154
Fe      12.16644081       7.20748073      12.99726281       2.32300000       0.38036965      -0.39989235      -0.25915695
Fe       9.86316667       7.39182624      12.34812694       2.47900000       0.13392252       0.22792025       0.27349441
Fe       6.54596878       9.83417855       7.33021331       2.83500000      -0.08604669      -0.18183111      -0.24166948
Fe       8.26609213       7.68975872      14.06338803       2.53000000       0.19309986       0.12261532       0.24570176
Fe       6.29553439       8.13109650      10.12935472       2.90500000      -0.19855928      -0.05083057      -0.11190425
Fe      11.01150192       8.41417512      14.72616878       2.43600000      -0.27776789       0.35043145      -0.24028615
Fe      11.82348462       9.45433922      12.12981790       2.30300000       0.13271225      -0.31050658       0.25313907
Fe      11.72190851      13.02963434      14.65364159       2.46700000      -0.07373611      -0.09396159      -0.35472776
Fe      12.29401085      11.71336959      16.92049558       2.67200000      -0.04562799       0.01354690       0.18814271
Fe      11.03066658       5.15641601      12.28831683       2.62900000      -0.01745849      -0.05594888      -0.06295613
Fe      15.21924898       8.85352680       9.70903358       2.84200000       0.17117370      -0.25269431      -0.02609846
Fe      12.40259707      13.70001823      12.33395074       2.23700000      -0.14739747       0.49732078      -0.15950450
Fe      14.36095020      13.45873170      13.78778256       2.57500000      -0.29445902      -0.31578059      -0.07965181
Fe      10.04187408      10.55162319       5.00000000       2.88100000       0.05270495       0.27309108      -0.19277047
Fe      10.13537846      14.81855271       7.02250203       2.80300000       0.00893256       0.00248583      -0.10271805
Fe       6.51708839      12.48521589      12.68839986       2.72000000      -0.18608527       0.12052052       0.27939209
Fe      12.81454959      14.75141353      10.18666470       2.34000000       0.02590888      -0.34960151      -0.51147093
Fe      13.68142407      11.33838927      14.96338232       2.17000000       0.16701228       0.13457887       0.54761571
Fe       7.81781234      15.85990945       8.34325877       2.97200000      -0.14843582       0.41668469      -0.06540035
Fe       9.75305570       7.55919309       6.45645002       2.88700000       0.01252452      -0.17924750      -0.42240630
Fe      16.24397248      10.87084796      10.88576405       2.80600000       0.40752230       0.16634854       0.01469832
Fe       7.95197680      13.78304984       6.65318959       2.83400000      -0.01357618      -0.02008766      -0.00625310
Fe      10.09519730       9.66009355      10.80711138       2.25500000      -0.54036519      -0.08304564      -0.47056932
Fe      12.84309498      11.52704188      12.88628819       1.96200000       0.26790084       0.03929782      -0.36286637
Fe      11.44120073       9.39031873       6.66865004       2.65100000       0.08039185       0.36046439       0.33335207
Fe      15.31593527      11.21600405      13.10479176       2.50700000       0.03681910       0.10977369       0.18859690
Fe      11.48948755       7.25569756      16.82540338       2.86900000       0.09332394       0.21292753       0.18744175
Fe       9.14438958       7.68931319      16.30330809       2.94900000       0.21945615      -0.00872579       0.08378513
Fe      13.57218862       9.19948353      13.70192373       2.54800000      -0.14342533       0.05150672       0.09825913
Fe      12.55262667       9.18908985       9.36796933       2.67300000       0.22440670       0.23813074       0.17601257
Fe       9.95699780      11.96791063      16.41961878       2.78000000      -0.09819068       0.14549917       0.07003526
Fe       7.07642615      10.33252752      13.74517106       2.46500000       0.40024967      -0.35407144       0.44923388
Fe      11.61323863      14.05935808      16.75106835       2.84900000      -0.04874387       0.05284200       0.15506258
Fe      11.38307037       7.16008314      10.44363794       2.63300000       0.14358737       0.36199757       0.41637005
Fe      12.46172911      11.36429122       7.85005042       2.14200000       0.23639359      -0.17925926      -0.53462025
Fe      10.12526449      12.12925225       6.92405579       2.47000000       0.12786194      -0.31953622       0.14618487
Fe      14.70075675       6.84220606      13.38934059       2.92600000      -0.00073859      -0.14670298      -0.05823144
Fe       5.88671076       8.26503182      13.08040086       2.95700000       0.14914547       0.05470279      -0.12129522
Fe       7.68093666      14.28206758      13.80596702       2.89900000       0.23559551      -0.08029689       0.24219674
Fe      13.86698052       9.34731277       7.35783760       2.92400000      -0.26585372      -0.22375523       0.16952347
Fe       7.86345777       9.85566668       9.52742574       2.68500000       0.29833840      -0.04724803      -0.10007073
Fe       7.77239024       7.74679112       7.99617583       2.72000000       0.14464414      -0.05772948       0.11763218
Fe       5.86012953      12.10305981       6.76241831       2.86000000       0.09141408       0.04091278       0.04495814
Fe      15.88895628      12.16856539      15.27386697       2.94200000       0.27213862      -0.08475043      -0.11530537
Fe      15.84266656       8.94985732      12.39043519       2.89200000       0.10060094      -0.08729218       0.07705339
Fe      13.24715264       5.60019325      11.49830194       2.81000000       0.28553902      -0.14292613      -0.09196994
Fe      11.94301191       7.13210043       7.72521866       2.81900000       0.21301766      -0.00659612      -0.00385633
Fe       8.92204075      15.78065715      11.07030623       2.91600000      -0.02387594       0.11636285      -0.07971285
Fe      12.42841412      15.18775292      14.29908150       2.94000000       0.19150016       0.21921482      -0.01302141
Fe       6.29482488      13.63637799       8.57334324       2.77500000      -0.33913807       0.12939916      -0.07915766
Fe       6.78646016       8.79340834      15.51348031       2.92200000      -0.16010536       0.00194112       0.15785679
Fe       8.83821555       5.35930689      13.32528672       2.87400000      -0.29344105      -0.22331523       0.01239665
Fe       7.83723360       8.83165254      11.90711121       2.13600000      -0.28896444       0.17876707       0.05728252
Fe       8.79296276       7.61352882      10.19858691       2.17000000       0.09035405      -0.61689312      -0.42327044
Fe      11.29034469      13.43705688       8.65162170       2.41700000       0.01795342      -0.06073642      -0.08963169
Fe      11.33842201      10.70980401      14.74811472       2.44400000      -0.28473791      -0.14375670      -0.46779381
Fe       8.59748042      13.47501156      11.80077393       2.16400000      -0.14147608       0.24327876      -0.15118109
Fe       5.00000000      12.80038227      10.78408216       2.89800000      -0.06292041       0.05496727      -0.05387465
Fe      13.88015947      13.45410148      16.17303122       2.87900000      -0.03171776       0.29111709       0.07997166
Fe      10.06630110      13.25062505       5.00331920       2.91900000      -0.07001913      -0.03845755       0.01380380
Fe      10.52495672      15.85687138       9.25161542       2.81000000       0.25185005       0.24639218      -0.15573645
Fe      10.86135374       9.64098092      16.93465178       2.77900000      -0.67931421      -0.22645763       0.44574002
Fe       9.78651430       6.10153427       8.46443293       2.68400000      -0.16730628      -0.19230830       0.02913325
Fe      14.21981911      15.24753127      12.20810699       2.86300000       0.04075495       0.30226776       0.15533044
Fe      11.62169114      16.00733005      11.77330061       2.87200000      -0.10118570       0.38936515       0.31120575
Fe      14.41708939      11.87248813       6.66552085       2.89500000      -0.00842873      -0.01728184       0.01706372
Fe      15.19586152      14.84884955      10.06270330       2.87100000       0.35652299       0.01938118       0.10860920
Fe      13.89574661      13.36142102       8.50818900       2.61300000      -0.30144567      -0.10436344       0.04593096
Fe       7.39430115      12.04804648      15.48451401       2.96200000      -0.04884239       0.22922145      -0.16864299
Fe       9.56354259      14.07227903      15.43980725       2.75400000      -0.19175334       0.40239089       0.07270499
Fe       8.73659893      14.05938256       9.07289869       2.41500000       0.41506676      -0.99106764       0.27018687
Fe      12.19864904      11.80324829      10.29635118       2.66600000       0.12935509       0.03175674       0.23571168
Fe      16.30951547      13.30987986      12.19308237       2.96500000      -0.10738692       0.11299695      -0.24329277
Fe      13.20986552       7.11451238      15.18947047       2.67700000      -0.26222257      -0.09476657       0.31846931
Fe       7.93583596      11.76068720       8.04216395       2.47400000      -0.08596074       0.33704710      -0.01785994
Fe      12.28733343      11.35294904       5.45739300       2.82200000      -0.07147353      -0.14041852      -0.23548415
Fe      15.39264660       9.51872364      15.03952293       2.96500000       0.29053846       0.06019720       0.26399362
Fe      12.79067199       5.07073897      13.97037690       2.91300000       0.30422431       0.02700022      -0.19157564
Fe       7.36488089       5.78762515       9.33565706       2.89200000      -0.24617962       0.19671444       0.03039192
Fe      14.57211915      11.02380615       9.01155367       2.44700000      -0.29552410       0.37352213       0.02439204
Fe       8.92207139       9.72726831       6.95320338       2.41600000       0.02331499       0.19068616       0.05742442
Fe       8.36675912      11.09725648      11.81382297       1.96600000       0.25163841      -0.48964707       0.10521821
Fe      11.66220959       5.00000000       9.61059702       2.86400000       0.21463326       0.20448892       0.08708000
Fe      12.56231375      15.39335254       7.89762281       2.88800000      -0.12579578       0.24022809      -0.21607051
Fe       5.52459617      11.09894491       9.10684330       2.81000000       0.04562652      -0.01147818      -0.48658089
Fe      14.36325265      12.77167693      11.10965014       2.54000000      -0.01571248      -0.12397341      -0.05585053
Fe      10.66125695       6.13924416      14.72213051       2.74200000      -0.17776294      -0.27006378      -0.02336155
Fe       9.58120358      12.03555180       9.91971030       1.45300000      -0.01057818      -0.49101503       0.63168572
Fe       7.32154812       6.48542970      11.78020741       2.73400000       0.06352630      -0.02365864       0.35789774
Fe       5.93189801      10.37168431      11.44114455       2.78000000      -0.01290834      -0.00799090      -0.10357339
Fe      10.54076718      10.59023328       8.70366205       1.04100000      -0.44677871       0.76420191      -0.29316880
Fe       7.22738035      12.23793514      10.26654452       2.11000000      -0.55856509       0.49682729      -0.26294565
Fe      10.65608880      11.99781319      12.22818542       2.40000000      -0.17796233      -0.36796692       0.09387948
Fe      13.60987199       6.90999117       9.35362474       2.77800000       0.12991679      -0.21918662      -0.14416985
Fe      16.15117663      12.76701244       9.41716084       2.86200000       0.19660869       0.19220667       0.04784439
Fe      10.20678757      14.62255200      13.19481790       2.62700000      -0.01351325      -0.31546520       0.24479682
Fe      13.93101357      10.30055497      11.23212082       2.30300000       0.31702059      -0.15030929       0.25857686
Fe       7.91524932      11.55745361       5.62552759       2.81800000       0.02556407       0.11041345      -0.25947023
Fe       8.85246734       9.97168984      15.47342378       2.49800000       0.25152207      -0.05066383       0.08500139
Fe       9.26471235       5.34227338      10.73196438       2.67800000       0.35028652      -0.09788823       0.38037854
Fe       9.07484284      12.19836709      13.95730980       2.45000000      -0.08092771      -0.04962338       0.61347036
Fe      13.84443598       7.98172210      11.49267682       2.28900000      -0.60543493      -0.62230707      -0.93536291
110
Lattice="22.25578668 0.0 0.0 0.0 21.532358589999994 0.0 0.0 0.0 22.3076221" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="9.401982207314845 -1.3070503847537691 -0.13776237071018535 -1.3070503847537691 12.125717573502772 -0.05781512542484726 -0.13776237071018535 -0.05781512542484726 12.330643414794537" energy=-808.28264679 stress="-0.00026384205368626987 3.667895239331157e-05 3.865940820499084e-06 3.667895239331157e-05 -0.00034027656684178725 1.6224303652003458e-06 3.865940820499084e-06 1.6224303652003458e-06 -0.00034602727489755665" free_energy=-808.61144383 "energy_our GAP"=-812.6030903312851 "binding_energy_our GAP"=-3.9065295830590223 "energy_GAP Dragoni"=-380598.9683414008 "binding_energy_GAP Dragoni"=0.7961245134633828 "energy_EAM Mendelev"=-381.2795167986706 "binding_energy_EAM Mendelev"=-3.46617742544246 energy_Finnis-Sinclair=-394.5580386074107 binding_energy_Finnis-Sinclair=-3.58689126006737 pbc="T T T"
Fe       8.18420790       8.03446317      10.33439969       2.42800000       0.92757817       0.51475361       0.44738691
Fe       8.72320461       6.59979027       8.28740152       2.80700000      -0.12625420      -0.18893193      -0.22976934
Fe      10.71626319       8.89742933      13.84322741       2.52800000      -0.01043687       0.53429079      -0.16214306
Fe      10.57968810      10.94765457       5.00000000       2.99800000       0.00548311       0.25177736       0.29443969
Fe      13.95179481      13.02669630      10.05458333       2.44000000      -0.05266261       0.17150652      -0.06466590
Fe      14.06810447       8.67599061       9.56527274       2.24200000      -0.10907723      -0.29163849       0.36217851
Fe      12.77359766      15.54175791       6.90231527       2.92500000       0.09972036       0.00592984      -0.12468405
Fe      14.98268698      10.79150724       9.97475308       2.31200000       0.32763748      -0.22181133       0.18660629
Fe       9.47688921       5.02414533      13.13526279       2.89500000      -0.01224436      -0.31514616       0.15536229
Fe      14.92793072      12.20329516      14.58063359       2.82800000       0.04186123       0.00120324       0.33592324
Fe      12.08774514       8.88521032      11.54910926       1.90400000       0.53711256      -0.21550317       0.49554344
Fe      10.69969516       7.04669522       9.90532069       2.42800000      -0.16284255       0.24120062       0.21368618
Fe      14.94882265       8.18183625      14.27101958       2.66800000       0.02488701       0.04579742       0.51865033
Fe      13.48404814       6.49646392      15.29280506       2.92200000       0.08377710      -0.33839797      -0.03786730
Fe      11.02833353      11.99935832       7.05762976       2.25000000       0.03136450       0.06332103      -0.52483791
Fe       5.69360367      13.68294583      11.32649890       2.92000000      -0.08469316      -0.07823506       0.01174568
Fe      12.98872080      11.55931593      15.89205864       2.63200000       0.40220385      -0.42500241       0.26276315
Fe      14.71560964      13.80641133      12.55566953       2.80100000      -0.17787167      -0.02509257      -0.03722678
Fe      14.77140246       9.97464434      15.87554532       2.90600000       0.11449604       0.15187294       0.07775326
Fe      17.25578668      11.08293650       9.18183354       2.88000000       0.01575624      -0.10841156      -0.35367475
Fe      11.93550135       8.86506118       9.12171977       2.08300000      -0.36499906       0.10012784       0.11930227
Fe       9.03308780      12.72355450       8.47020830       2.49400000       0.25812471       0.01068903      -0.14238114
Fe      11.08470281       6.66656147      14.96376674       2.70200000       0.22589619      -0.23556806       0.00552435
Fe       7.30288243       8.63887470       7.90033075       2.89000000       0.02520248       0.11862179      -0.24966718
Fe      13.74027029      15.35680974      11.06305672       2.85200000       0.17669798       0.13574038       0.31429579
Fe      16.45308185       8.81621975       9.74452253       2.76100000       0.19561041      -0.37966446       0.27893118
Fe       9.91087365      13.09367228      16.23834634       2.94100000       0.04197222       0.17975768      -0.11433497
Fe      11.92831538      13.55295542      11.50996555       2.57100000      -0.22798261      -0.18842598      -0.43774488
Fe      13.05005541       6.46413206       8.80156264       2.81800000      -0.16147245      -0.01654626       0.27325342
Fe      10.20905703      13.07290279      13.73087092       2.53100000       0.17650782       0.05905228      -0.01306225
Fe       7.86510276      14.42160436      10.30841569       2.41500000       0.15278499       0.02824612       0.33180354
Fe       6.61041411       8.13130523      14.34211845       2.89600000      -0.28299643       0.03594432       0.20549214
Fe      13.25222670      10.13802551      13.78905833       2.62000000       0.02293022       0.09821244      -0.01551493
Fe       9.71303555      12.26554405      10.97498902       2.68300000      -0.24856388       0.00792291       0.02125238
Fe      14.77446639      14.69841543       8.62681220       2.93800000       0.22051862      -0.04677791       0.00874222
Fe      16.27323120      12.77451373      10.60176076       2.83400000      -0.12372283       0.18466784       0.29545040
Fe       8.43726436      10.39986840       9.27279577       1.82100000      -0.11323632       0.40520721      -0.12365233
Fe      12.06792125      13.72042535      15.43374922       2.80000000      -0.21323616       0.42736810       0.22024118
Fe      11.23375505      11.07825168      12.62299672       1.96500000       0.58118685      -0.07997603      -0.41505276
Fe       6.15832089       8.63729967      11.94901530       2.76700000      -0.20196044      -0.17448374      -0.17547024
Fe      12.88124823       6.75106831      11.20406124       2.45500000      -0.00915782      -0.09157650      -0.51198906
Fe       5.54450237      11.30130773      11.65823354       2.76300000      -0.45898725       0.02489360       0.27204047
Fe       9.02991912      10.59143539      17.02468716       2.90100000       0.04817460       0.08858010      -0.00245701
Fe      16.82067684      12.40502230      12.95844976       2.89400000       0.07909673       0.30596393       0.00200119
Fe       5.97110395      12.81041556      13.96485281       2.96500000      -0.01865754       0.16981261      -0.16768902
Fe       9.30931285       8.24272853       6.17993188       2.96000000      -0.14645035       0.03105200       0.01074566
Fe      14.50389850       6.25517874      12.88835718       2.85500000       0.61239862      -0.06817434       0.18865306
Fe       6.74275379      13.66129291       8.20723972       2.86700000      -0.10070638       0.04487214      -0.17638192
Fe      13.15477067      10.89719015       8.29346403       2.47700000      -0.24950289       0.06529555       0.13135782
Fe      10.68506799      16.53235859       8.64792107       2.91200000      -0.07343656       0.19297624       0.02146100
Fe      11.72467494      12.75843771       9.21341936       1.95600000      -0.62910933       0.34735332      -0.08941843
Fe      12.24612773      15.00568695      13.21216041       2.74500000       0.17542658       0.29693605       0.21971595
Fe       9.69971742       8.73552896       8.44222337       2.05100000       0.14359601      -0.06751846      -0.05002964
Fe       6.68329605      10.50493229      13.59442772       2.46300000       0.41438841       0.10806867       0.24109020
Fe      14.63339038      11.46017624      12.22376993       2.49200000      -0.22987453       0.53088811      -0.43042016
Fe       8.92727333      10.59329147       6.84243007       2.65200000       0.31918591      -0.07969091       0.24718978
Fe       7.80664544       8.16833156      16.52884336       2.85300000      -0.00835443      -0.16568431       0.33270787
Fe       8.80058151       5.59670052      10.55761085       2.85100000      -0.09585095      -0.04416237       0.14544172
Fe      15.40410079      12.28471986       8.09424111       2.79200000       0.15703363       0.42012939      -0.18069238
Fe      16.04402818      10.25922535      13.79629531       2.69000000      -0.07075608      -0.62761528      -0.02907562
Fe      10.34642072      15.31635429      14.65920769       2.90000000      -0.10557257      -0.16819917       0.10487289
Fe       9.13610784      10.98882527      13.18809405       1.46100000       0.21877710      -0.44610203      -0.27235337
Fe       7.81520874      10.44325848      11.42271592       1.90400000      -0.26532265      -0.18170930       0.47210553
Fe      11.49384996      10.37907893      17.30762210       2.86600000      -0.26349928      -0.09870516       0.53638607
Fe      16.69142296       8.02615510      12.29115587       2.89700000      -0.07048048      -0.15573325       0.21504756
Fe       5.00000000      11.93740679       9.34566474       2.92400000       0.00293251       0.14111184      -0.08994990
Fe      10.64939109       5.13889852       8.60173698       2.87600000      -0.07819557      -0.35928689       0.02337819
Fe      15.32904264       9.88518996       7.70798388       2.83100000       0.46378180      -0.23242331      -0.10397029
Fe      10.68559870      10.84549268       9.06951385       1.61900000      -0.09827814      -0.81426676      -0.36463565
Fe      12.66711359      10.96720099      10.80006748       2.32500000       0.07424120       0.07024281      -0.29893979
Fe       8.63475772       9.60203779      14.91675845       2.16500000      -0.11720871      -0.01428477       0.41233174
Fe      11.22151855       7.12851817       7.34617815       2.76300000      -0.05988191      -0.08038584      -0.09751224
Fe      12.60498407       8.80036483      15.72532741       2.68400000      -0.07980394       0.26682933      -0.03433140
Fe      11.17181746       5.00000000      11.03425986       2.83300000       0.16687668      -0.43916989       0.02448313
Fe      13.12314619      11.12736716       6.01434285       2.94300000       0.14044897      -0.10919442      -0.47006700
Fe       8.06522646      12.05866791      15.15044270       2.59100000       0.34615528      -0.41025828      -0.33095552
Fe      15.33934557       7.21466364       8.14114318       2.90900000       0.21103125       0.14559352      -0.15461763
Fe      11.84783709      13.37886200       5.38101923       2.95400000      -0.08469265      -0.09036098      -0.11076665
Fe      12.17090052       5.37268879      13.24453299       2.81900000      -0.11535881      -0.21929445       0.04518922
Fe       7.75847350      12.86065987      12.49859494       2.53600000       0.08015051       0.27147592       0.11961548
Fe       6.41075979       6.83703197      10.07611964       2.92600000      -0.42815028      -0.25205897      -0.18403264
Fe      15.28845875       6.79762111      10.61192489       2.82300000       0.00337091      -0.09109295      -0.35627273
Fe       7.20562861      12.22190689      10.08120816       2.11200000      -0.50877999      -0.13613389       0.12697076
Fe      10.80718994      11.03433415      15.14383330       2.57500000      -0.18262801       0.13430276      -0.04842865
Fe      16.85995169      10.39055038      11.54447465       2.69200000       0.08380688       0.24062953      -0.15302982
Fe      10.26907564       8.50533697      16.31835027       2.71800000      -0.27332165       0.12000940       0.22636483
Fe       8.81983856       7.07344586      14.55786664       2.61800000       0.17548628      -0.17655424      -0.01988426
Fe       8.62527090      15.26866833       8.14281546       2.84000000      -0.26852757       0.20229187      -0.31120384
Fe       8.50276543       8.64359448      12.75302970       2.23000000      -0.41246608       0.31861468      -0.04179406
Fe       6.13979577       9.73879620       9.76167506       2.69200000      -0.06765739      -0.09130924      -0.14787591
Fe      10.27897648       6.93425131      12.34063642       2.59500000       0.53299186       1.05146427      -0.22384633
Fe       7.26166872      15.29021535      12.44714476       2.86200000      -0.08976874      -0.05522333      -0.03630141
Fe      10.72617198      14.43321268       7.27367012       2.60300000       0.31528148      -0.41053151       0.43476581
Fe       6.78887848      11.29909369       7.77171016       2.79900000      -0.18298878      -0.11846077      -0.33153651
Fe      14.57591825       8.94227024      11.90103076       2.62100000      -0.16753948      -0.06808243      -0.06416504
Fe      11.37469780       9.56079783       6.78578646       2.48200000      -0.13873933       0.23971145      -0.06716825
Fe      10.19315960      14.44463285       9.84515431       2.37200000       0.32267288       0.20134433       0.12551927
Fe      11.39602166      16.17164207      11.14895174       2.84500000       0.12591384       0.15140118      -0.00206528
Fe       9.02203969      16.48457906      10.50872043       2.90200000      -0.00053656       0.12945076      -0.02463338
Fe      13.25274449      13.25373256       7.36838725       2.51000000      -0.11231015       0.29870801       0.15240487
Fe       9.63510440      14.83612618      12.28480216       2.59300000      -0.04839631       0.06656531      -0.19348443
Fe      12.77539797      12.56598697      13.57689166       2.31900000      -0.14877034      -0.03483544      -0.00025320
Fe      13.46533606       8.42117211       7.18350367       2.73800000      -0.07003673      -0.04966915      -0.42084278
Fe       8.16725270      14.33272139      14.46933373       2.81300000      -0.11079973       0.01202608       0.22903787
Fe       7.51576140       6.54541923      12.41928897       2.76800000       0.06578197      -0.37356635      -0.20955703
Fe      12.71596741       7.74135232      13.44414945       2.22700000      -0.01643221      -0.24799668      -0.27535873
Fe       6.60392028      10.23269216      16.00326196       2.94500000      -0.11341721       0.13081824      -0.05134583
Fe       8.80027986      13.04858929       6.19969905       3.02600000       0.22408224      -0.13546307       0.25810072
Fe      12.45338436      15.03070505       9.16743737       2.29700000       0.08683571      -0.21362222      -0.11426413
Fe      10.08711276       9.54850822      11.05181755       2.21900000      -0.83457176       0.15538569      -0.28995978
111
Lattice="22.12296834 0.0 0.0 0.0 22.161262710000006 0.0 0.0 0.0 22.3134023" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="10.034280259105515 3.387886526984067 -3.109815370704336 3.387886526984067 12.587012733836103 -1.4705024358410312 -3.109815370704336 -1.4705024358410312 13.783350380709633" energy=-816.33343624 stress="-0.00028698274836292005 -9.689434234939998e-05 8.894144262874518e-05 -9.689434234939998e-05 -0.00035999149064602304 4.20567115542821e-05 8.894144262874518e-05 4.20567115542821e-05 -0.0003942070254930037" free_energy=-816.64391289 "energy_our GAP"=-819.6690604653024 "binding_energy_our GAP"=-3.903634712003382 "energy_GAP Dragoni"=-384059.4689904544 "binding_energy_GAP Dragoni"=0.7915296687051523 "energy_EAM Mendelev"=-385.6487618191915 "binding_energy_EAM Mendelev"=-3.474313169542266 energy_Finnis-Sinclair=-398.7312673263633 binding_energy_Finnis-Sinclair=-3.5921735795167864 pbc="T T T"
Fe      13.70817317      13.44307999      14.24570725       2.21800000      -0.29822996       0.16396593       0.51171353
Fe       9.53351519      14.24518527       6.64676580       2.76700000      -0.11627797       0.39593054       0.06786981
Fe      13.43974240      11.21012943      13.71299396       2.06800000       0.04260422       0.42976358       0.01923130
Fe      11.47479067      12.76791701       6.53426689       2.67100000       0.32768647      -0.12827175       0.26858475
Fe      14.90306600       7.63043792      13.06398157       2.81800000      -0.07209900       0.07769751       0.24836294
Fe      13.34320106       7.49851272       9.24633760       2.40600000      -0.14707342       0.01938580       0.19529591
Fe       8.66906097      11.59597378      12.02907369       2.44300000       0.13558199      -0.38745280      -0.48605979
Fe      10.21305569      14.20680514      15.69651385       2.74000000      -0.46881216       0.23808655       0.32005005
Fe       9.64138279      12.59142235       8.43292892       2.43400000      -0.16441950      -0.21341870      -0.03673123
Fe      11.31857440      14.81266609      11.66090553       2.08400000      -0.55280753      -0.23603982       0.10283503
Fe      14.71922135      16.79016440      10.90694318       2.90700000      -0.17799378      -0.04235117       0.04710395
Fe      10.07962725      16.37928248      10.22499716       2.81500000      -0.02368772       0.25539108      -0.11005074
Fe      12.23440978      10.27118545      17.16148349       2.84000000       0.05090518      -0.15424073      -0.03643619
Fe      10.72283308      12.24547478      10.72768846       2.48200000       0.19386597       0.20077308       0.46187837
Fe      14.98043301      12.74928491      12.08131892       2.61600000      -0.31584477       0.09944876      -0.33449689
Fe      11.10890648      10.63850825      12.61483697       2.49100000      -0.23227770       0.58542992       0.10832213
Fe      11.84140432       9.64713852      14.91491853       2.52900000      -0.22325420      -0.34267720      -0.03646548
Fe      10.67133204       7.41760848      10.16715550       2.63700000      -0.10433590       0.40043670      -0.01988917
Fe      16.27596184      11.22251266       8.14319545       2.85400000       0.07456161      -0.29975012      -0.10072459
Fe      13.15917938      13.77802807       8.22939134       2.24100000       0.22347749       0.51729064       0.14161112
Fe      13.59449153      11.77486382      16.07035026       2.59900000      -0.01401390      -0.05648586       0.31952142
Fe       7.27941206      12.12181581      13.97826238       2.71000000       0.05439230       0.01095368       0.24478565
Fe      10.76618421      10.94143725       5.00000000       2.88000000      -0.19266238      -0.24803570      -0.24641722
Fe       6.04686030      12.00663330      11.59601326       2.75400000      -0.21504534       0.31388418       0.16547733
Fe       8.73087865       9.58034307       5.75986295       2.84900000      -0.09189035      -0.18783443      -0.04897727
Fe      12.57986992       5.40187249      10.12500195       2.87300000       0.05141634      -0.02596466      -0.11315461
Fe      16.07491745      10.61808842      10.49008923       2.65000000      -0.34293286      -0.14384226       0.27771006
Fe       7.47070409      13.85882637      12.28753127       2.55000000       0.08671726       0.26309934      -0.03293532
Fe       7.23567107      12.84844883       7.65306285       2.78000000      -0.22387518       0.10863376      -0.33421396
Fe      11.71572969       8.96216732       8.40016065       2.36700000       0.12926694       0.71519537      -0.04972339
Fe       7.76606234      15.99673429      11.01823058       2.93200000      -0.05596763      -0.03949280      -0.04519896
Fe      12.12439386      12.83609323      12.69339623       1.95800000       0.38323051       0.09341267      -0.27102828
Fe       9.96861254      10.32561049      16.54621659       2.76400000      -0.26553009      -0.13638199      -0.10046071
Fe      15.00267957       6.56484609      10.82783803       2.85800000       0.23801696      -0.18320923      -0.41368270
Fe      12.38059615      16.86472174      12.34331945       3.05200000       0.39106871      -0.34357131       0.07692441
Fe      13.38145415       8.02164550       6.91755590       2.81600000       0.38325737      -0.19719275       0.01165725
Fe       6.48768958      10.53421635       6.44060652       2.92400000      -0.11118988       0.14563312       0.21658179
Fe      14.37406042       9.49716715      15.03186416       2.95200000       0.10009476      -0.24856449       0.24210087
Fe      10.34159169      10.60232348       7.34062949       2.32000000       0.05896193      -0.19790892      -0.30055410
Fe      15.40328940      16.52830076      13.20892030       2.82600000       0.05915101       0.15583677       0.03549339
Fe      11.89159358       9.45403704      10.67763843       2.29600000      -0.11061104      -0.28029446      -0.31144624
Fe      12.58687522      10.31295353       6.44561369       2.55300000      -0.00564705      -0.10025459       0.11519685
Fe      13.90892066      15.94561298       7.90133038       2.95800000       0.21162627      -0.15781745      -0.07718149
Fe      17.12296834      12.03189293      12.47811506       2.91700000       0.06380919       0.09099675       0.03735080
Fe      12.62984733      14.11033007      16.33845750       2.77900000      -0.31836090      -0.13251036       0.05874962
Fe       7.31403293       8.16653165       7.31288198       2.86800000      -0.47411189       0.18933865      -0.31498254
Fe      11.40487432      12.11172531      15.00560094       2.63000000      -0.05430507      -0.04224129      -0.25932403
Fe       8.82447585      12.22407652      15.78417396       2.78400000       0.08816532       0.31037016       0.00867529
Fe      11.06695483       8.39548036       6.04690710       2.88200000       0.20570500       0.31316603      -0.65474999
Fe      15.61968213      13.61964208       7.79221619       2.89600000       0.19766389       0.40502409      -0.31574396
Fe       8.99172935       6.23579946       8.56798598       2.83300000      -0.11776229      -0.33873972       0.06306390
Fe       7.48316937       9.74582079      15.28417393       2.94600000       0.00786172       0.23482921       0.49792729
Fe       9.27641922      14.11002937      10.77035393       2.31800000      -0.44898433      -0.47540856       0.42955970
Fe       9.80016549      13.15000264      13.41032513       2.59700000      -0.05404361       0.12472730      -0.19352357
Fe      11.02747141      14.47026603       8.93435370       2.59700000      -0.28944994      -0.19243470       0.27589045
Fe      13.83267166      14.97108464      12.33942865       2.51700000      -0.16704151       0.17076259      -0.06040324
Fe      16.61953609       8.38609917      11.46954191       2.95000000       0.24114967      -0.08337703      -0.06257839
Fe       6.85781360      10.03789899      12.90624662       2.55200000       0.10839870      -0.28203652       0.08621234
Fe       6.39674847      14.15572758      10.06056269       2.90200000      -0.07631834      -0.27611232      -0.06278033
Fe       9.68660406      16.47666360       7.74015281       2.88000000       0.10238308      -0.00282085       0.07476537
Fe       8.85458132      11.97371212       6.08789187       2.67500000      -0.23172386      -0.00701049      -0.21022054
Fe      15.09010112       9.69898755       6.65433901       2.83300000       0.23560773      -0.13244520      -0.24120902
Fe      11.07430138      12.41442698      17.31340230       2.86800000       0.08766923       0.01011815       0.09106104
Fe       9.40890011      15.57548651      12.81872500       2.82700000      -0.09898310       0.13975834       0.30220817
Fe       8.02163304      14.40164764      14.54960635       2.88900000       0.05393236      -0.04801399       0.25925586
Fe      11.28178648       5.60477692      12.21229136       2.72000000      -0.42542333       0.05591381       0.05625123
Fe       9.31161584      10.37697328      14.11718565       2.52000000       0.20945434      -0.00301462      -0.31226503
Fe      13.57474407      14.04257068       5.96368918       2.89800000       0.11614889       0.36874431      -0.20521826
Fe      11.70029400      15.38369804       6.79949325       2.75900000       0.17025668      -0.00192571      -0.31892996
Fe      11.42047095       6.51192092       8.01486218       2.87400000      -0.16110735      -0.30854169      -0.14800193
Fe      10.21908651       5.00000000      10.12022484       2.82500000       0.17614392      -0.15800755      -0.01284364
Fe      12.74249472      15.80925790      10.08533094       2.25300000       0.51029703       0.08914612      -0.05719262
Fe      11.78715325      17.16126271       8.58241372       2.86000000      -0.10594008       0.33536633      -0.32280761
Fe       5.73153255      11.52613977       9.10019286       2.86300000      -0.34579949       0.12187310      -0.13941647
Fe      13.38303427      11.08850823      11.25829779       2.39700000       0.04247038       0.28473584      -0.15046831
Fe      14.59704494      12.21883240       9.50912800       2.30200000      -0.21587227       0.17678993      -0.22919893
Fe       7.87429779      12.36639490       9.95280820       2.24600000       0.13316494       0.45155438      -0.33086658
Fe       8.88202446       6.61762749      11.50288486       2.71100000      -0.35258831      -0.07009690       0.30792912
Fe      16.37658274      14.80263613      11.76803065       2.81800000       0.26616965       0.20757851      -0.01602406
Fe      12.03837311      11.66598446       8.79602227       2.58300000       0.32140686      -0.47615447       0.05718025
Fe      13.80113879      15.75527898      14.86846257       2.90400000       0.27348047       0.04150231      -0.13043152
Fe       8.36054409      14.80917845       8.74693297       2.61800000       0.03740734       0.20775487       0.08143648
Fe      11.66914080      14.91680633      14.04288544       2.60000000       0.25078170      -0.29012591      -0.02380375
Fe       7.30367196      10.20151396      10.49176703       2.24300000      -0.01669165      -0.51076386       0.46945107
Fe      12.91727245      13.40764104      10.59800066       2.05800000      -0.46741564       0.03938846      -0.59220032
Fe       8.03348579       8.00295714      13.56761418       2.66600000       0.30275887      -0.15911186       0.14656489
Fe       9.55021637       6.13392103      13.76508485       2.86900000       0.09970479       0.00785021       0.34420188
Fe      15.02230912      13.77878244      16.23639004       2.91200000       0.12536479      -0.00551749       0.00032233
Fe      10.72334282       8.07904429      12.95912900       2.49800000      -0.00605551       0.12562745       0.29795222
Fe      12.60148916       7.06133584      14.08196396       2.97700000      -0.10453294       0.10085094       0.15065962
Fe      13.04563864       9.18619530      12.87995234       2.14400000       0.35637219      -0.21890218       0.41393939
Fe      14.94309693      14.61743439       9.88480756       2.48200000       0.05576414       0.20780922       0.47253251
Fe      14.10866148      11.92819748       6.99481790       2.49900000       0.09744167       0.03936922       0.13867711
Fe       9.82226195       8.23630216      15.25569803       2.86900000      -0.08779655      -0.19082995      -0.06308081
Fe       7.93080163      10.45509129       8.11093327       2.46100000       0.68411782      -0.21415956       0.38456048
Fe       5.78585391       9.13698938       8.96660391       2.84100000       0.23348016      -0.35239640      -0.08726972
Fe      16.80630648      12.95850466      10.13918699       2.86300000       0.22461071      -0.07670834      -0.19637918
Fe       9.80949976      10.22071949       9.75743340       2.50500000      -0.39613253      -0.02503632      -0.50412045
Fe      13.78949756       5.42538813      12.53633661       2.87700000      -0.17390160      -0.10667197       0.19088100
Fe      15.61528234       8.46423988       8.83851204       2.90900000       0.31250547       0.06027102       0.03499990
Fe      15.67308714      11.89085236      14.54331098       2.83300000       0.18200565       0.03333455       0.27650068
Fe      14.38118527       8.93787262      10.90038603       2.33500000       0.16731415      -0.13795244       0.05111060
Fe      13.89855969      10.04881789       8.71034024       2.52700000      -0.08783365      -0.10676225       0.27050053
Fe      15.48050927      10.13021857      12.81827004       2.61200000      -0.07301594      -0.04846689      -0.14656154
Fe      15.91866374      14.27138943      14.02470799       2.75300000       0.14276244       0.25014832      -0.15008895
Fe       6.59840803       8.04478840      11.49238838       2.83100000      -0.03626545      -0.30692658      -0.02978535
Fe       9.57574109       8.34266408       7.77186003       2.24800000      -0.51087728      -0.07785463       0.71134232
Fe       5.00000000       9.88910344      11.16339420       2.90400000      -0.05549516       0.16389888      -0.14214645
Fe       8.09193531       8.11464872       9.66660602       2.40500000       0.11836471       0.31430625      -0.42806716
Fe      12.73275417       7.33302611      11.60700224       2.27300000       0.11542739      -0.67660077      -0.43998433
Fe       9.05251736       9.15369161      11.75560203       2.46000000       0.16690263       0.02357824      -0.18152446
112
Lattice="21.915056979999996 0.0 0.0 0.0 22.652101629999997 0.0 0.0 0.0 22.06629122" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="11.857158094267911 3.2268450586072444 -3.3932741096817187 3.2268450586072444 16.675540225038073 -4.109923048497559 -3.3932741096817187 -4.109923048497559 16.99070687702244" energy=-824.09813321 stress="-0.00034172834186446774 -9.299904771148187e-05 9.779560378415927e-05 -9.299904771148187e-05 -0.0004805961652439562 0.00011844973115713061 9.779560378415927e-05 0.00011844973115713061 -0.0004896794022673084" free_energy=-824.42411194 "energy_our GAP"=-827.629837941919 "binding_energy_our GAP"=-3.9087808863469418 "energy_GAP Dragoni"=-387518.3572188753 "binding_energy_GAP Dragoni"=0.8014134875384116 "energy_EAM Mendelev"=-388.9372604774468 "binding_energy_EAM Mendelev"=-3.4726541114057747 energy_Finnis-Sinclair=-401.8699365969159 binding_energy_Finnis-Sinclair=-3.588124433901035 pbc="T T T"
Fe      15.71179382      14.36556882       9.32006355       2.76300000      -0.00476768       0.26944193       0.00698063
Fe      12.74919865      16.25549781      11.61596193       2.58100000       0.24443114      -0.46516554      -0.10674411
Fe      12.60067496      10.17792098       5.00000000       2.90100000      -0.10481996      -0.18276091      -0.60465113
Fe       6.44548120       8.73019390      14.43793863       2.91600000      -0.05735007      -0.31592029       0.14994330
Fe       5.29341643      12.88844317      10.71587708       2.94300000       0.00664205       0.06184284       0.29187022
Fe      10.90952853       8.59700350      10.58681139       2.48600000       0.49546718       0.48674041      -0.12281890
Fe      12.34999066      10.77404012      14.34841377       2.54200000      -0.24854899      -0.10183737       0.35577393
Fe       9.64551118      13.97431631      17.06629122       2.84300000       0.04738061       0.22068311       0.53546008
Fe      10.66614105      10.05296515      12.63137753       2.02100000      -0.77448165       0.10462876      -0.16412490
Fe      10.85717235      15.70701721      10.15654440       2.21400000       0.22812245       0.04728001       0.00279813
Fe       6.75634548      11.37456467       8.38647141       2.89800000      -0.01540515      -0.14652211      -0.21528669
Fe      10.33582872      11.43488890      10.62213231       2.46200000       0.12390361      -0.25121127      -0.72057489
Fe      13.70896531      12.31876380      12.99949174       2.51100000      -0.23298912       0.24825020       0.19233655
Fe      12.68506196       8.83660672      12.84107778       2.50400000      -0.00285897      -0.38716336      -0.03953539
Fe      11.06407024      12.30101298      16.23233261       2.53600000       0.10003548      -0.30072001      -0.06593352
Fe       6.88906177       9.24138016       9.75670608       2.82600000      -0.17638389      -0.02054601      -0.12759939
Fe      14.70507468       7.76538220      12.26979107       2.61300000       0.42055585      -0.30419460      -0.17696967
Fe      10.46924085       9.77747679       6.47862281       2.71000000      -0.04892428      -0.49876614       0.06960188
Fe       8.97244642      14.15276635      13.38577551       2.15800000      -0.71250524       0.38139227       0.12945179
Fe       6.96753587      15.79854694      13.36444053       2.74000000       0.02492831       0.18460009       0.00671429
Fe      14.72614216      16.34172064      10.24044963       2.87100000      -0.04385558       0.33967186       0.06188675
Fe       7.87400400       8.94545839       7.44440188       2.88700000      -0.04739589       0.04007077      -0.05835530
Fe       7.03734541      14.02277950       9.57685317       2.52200000       0.04815945      -0.07973974       0.14150518
Fe       6.78898253      13.57243477      14.43759631       2.71400000      -0.29826981      -0.33383394       0.12854634
Fe      15.30725168      10.75609026       6.85495110       2.90600000       0.11053959      -0.02155525       0.01082238
Fe      12.68548995      12.09647688       9.29626010       2.26200000      -0.43235880      -0.29841013      -0.13728094
Fe      11.29809829      15.61979022       7.74809238       2.85000000       0.27813411       0.34558578      -0.41932097
Fe      14.59683522      10.59067994       9.29467707       2.47400000      -0.32676868       0.25733968      -0.01135076
Fe      13.39906990       8.77151212      10.38011820       2.36200000       0.15907037      -0.30823825       0.35192030
Fe      16.00436656      12.01905328      12.98328444       2.68200000       0.26878324       0.06188725       0.01987040
Fe      12.35688052       7.18891355       8.84366517       2.62500000       0.07512309      -0.05788203      -0.14018921
Fe       8.89245641       5.52220145      11.94705010       2.88800000      -0.08658080       0.12001123       0.12471973
Fe       7.17198554      16.53075600       9.35216626       2.88400000      -0.04390108       0.24065961       0.08818817
Fe      11.22694526       5.00000000      12.31681955       2.88200000       0.13062440       0.31439773      -0.06849945
Fe       8.63293091      11.36195384       6.69550241       2.81700000      -0.48371554       0.09303833      -0.22352109
Fe      10.99175165      12.60361905      13.31185038       2.71400000      -0.10787748       0.11681768       0.02403330
Fe      14.62950494      10.28281698      11.84839300       2.37400000       0.11667543      -0.28573716       0.20750638
Fe      16.61143841       9.36026605      12.85668107       2.96300000      -0.11810123      -0.16719814       0.07425877
Fe      14.57380379       6.72197483       9.74858915       2.88800000      -0.05584376      -0.11554866       0.10671168
Fe      12.66921930       6.67258730      11.36933280       2.61300000      -0.68528088       0.18656823       0.16026864
Fe      12.46176790      10.91126401      11.33710184       2.24700000       0.38169781      -0.08619230       0.07650235
Fe       8.84060002      12.83387791      15.26745841       2.05400000       0.17061889       0.28975935       0.01414356
Fe      15.88787564       8.62968245      10.35789259       2.64500000       0.15009870       0.01279713      -0.02206926
Fe      14.42630301       8.60211401       8.07052374       2.76600000       0.00675031       0.00617652      -0.08751607
Fe       6.56368958       9.81583952      12.26869901       2.67500000      -0.39509981       0.18861395      -0.17055367
Fe       8.52396939      15.72128264      11.23947009       2.47800000       0.00753151      -0.44863959       0.14283752
Fe       9.81639212      13.64074749       6.80755989       2.72800000      -0.26713234       0.29337183      -0.02626755
Fe       9.26884906      16.61956704      13.68937210       2.74200000      -0.21136623       0.08317229       0.09153908
Fe       7.56784694      17.65210163      11.77959038       2.94700000       0.18301964       0.19162868      -0.16811731
Fe       8.78814841      12.50193620       8.91306175       2.35800000      -0.04989309       0.47083202      -0.32855826
Fe      14.81435128      14.52378483      11.87465164       2.63600000      -0.49684568       0.26695039      -0.01980168
Fe      10.17269879       7.95193930       8.10282012       2.73500000       0.15063263      -0.41163516       0.10833485
Fe      14.98831193      14.16238494      14.26224151       2.84300000      -0.03774640      -0.11587021       0.29703927
Fe      12.86525156       8.66369971      15.57322584       2.69800000       0.13345551      -0.59094487      -0.21635713
Fe      10.75892443      14.74339048      15.07207444       2.64300000      -0.05065240      -0.47361193      -0.28681988
Fe      11.04797526      11.93322985       5.49980090       2.85700000       0.40441734      -0.01592447      -0.34183336
Fe      16.76833939      10.83685949      10.89515772       2.67300000       0.13031378       0.13766367      -0.46819568
Fe       5.88802713      15.58199249      11.15835946       2.82600000      -0.10998058       0.24511724      -0.13528657
Fe       5.00000000      14.28338676      12.98611855       2.90200000      -0.15441762      -0.02481641      -0.26322584
Fe      13.28813537      10.91604731      16.48559408       2.85500000       0.05352136       0.06820777       0.43682144
Fe      12.94570967      10.83540923       7.10268395       2.31000000       0.34639673       0.37847987       0.47562320
Fe       9.39226542      17.45469161       9.65240959       2.90900000      -0.33276713      -0.02974549      -0.20621949
Fe      11.85127992       9.69288073       8.81676204       2.42900000       0.09093961       0.60411815      -0.18313289
Fe      13.94556160      15.19965712       7.40006791       2.99500000       0.00621710       0.36611625       0.19419271
Fe      16.91505698      13.31436041      11.15650859       2.88300000       0.13575696       0.09180338      -0.10711089
Fe       8.28556701      15.26711836      15.46526908       2.86500000      -0.15030521       0.17539727       0.36599087
Fe       7.39703361      11.55205428      10.67744807       2.49300000      -0.03610847       0.05179249      -0.01918446
Fe      12.69862105      14.51775893      13.43021279       2.32900000       0.47841533       0.08924341       0.03852006
Fe       8.71196952       8.99018715      15.97300230       2.78900000      -0.44172394      -0.08358599       0.12688059
Fe       8.77620390       9.55434998      11.26533330       2.27700000       0.03085978       0.14393888       0.17957728
Fe      10.49197725      17.49826255      11.81088408       2.85400000      -0.18469957       0.50555158      -0.06967342
Fe      10.12459369       7.41602748      12.42472190       2.58700000       0.18758942       0.18283024       0.11207263
Fe       7.23488355      10.98371323      14.85551547       2.75900000       0.05000278      -0.19109748       0.13140924
Fe      14.66758064      12.53797667      10.66377466       2.50500000      -0.23205342      -0.08061532      -0.33996994
Fe      11.75266678      16.76864567      13.91739250       2.83200000       0.25197596       0.43556794       0.10392864
Fe      12.58336459      17.02220070       9.24049320       2.91600000       0.17589151       0.06794780      -0.15126250
Fe       8.53817871       9.30431280      13.57017736       2.18700000       0.18661894      -0.60790821      -0.10018865
Fe      12.23978789      13.45557938       7.13762271       2.42400000       0.60412308      -0.15729578      -0.15973864
Fe      10.66158717       7.14023707      16.25893324       2.90600000      -0.00140709       0.26049492       0.28127976
Fe       7.17860948      13.71204551      11.98004601       2.32700000      -0.42023872      -0.23200577      -0.19247429
Fe      10.68219819       8.49663413      14.49633626       2.31700000       0.38529151       0.19998371       0.05456910
Fe      16.55412980      12.08179647       8.87256651       2.78900000       0.23232628       0.12160677      -0.11313767
Fe      15.16942025      11.93276950      15.26294671       2.83800000      -0.23253549       0.12535954      -0.00331467
Fe      12.42342758       8.40285665       6.70168945       2.82800000      -0.15498052      -0.36541783      -0.11840156
Fe      12.97518841      13.10507313      15.32422669       2.44700000       0.26197885      -0.05912702      -0.25036394
Fe      10.73604699      11.63157262       7.89698548       2.23800000       0.18787784       0.04366218       0.39911285
Fe      14.50098992      12.83685559       7.85399521       2.49600000      -0.00515811      -0.17399534       0.14660930
Fe       9.11642172      10.05984252       8.92073013       2.38700000       0.48400101      -0.10099866       0.30430468
Fe       5.83620116      11.92497574      12.95677837       2.77200000      -0.20673800       0.06051979      -0.04853389
Fe       8.94131881      11.21838379      16.97189776       2.92100000      -0.25530394      -0.02577730       0.17419383
Fe      14.67784070       9.85668216      14.25134748       2.55300000      -0.11229293       0.05450741      -0.31465592
Fe      10.57930776       6.17450435      10.17355908       2.77200000      -0.19647782      -0.29571196       0.10821955
Fe      16.76510603       9.68713104       8.47337883       2.85800000       0.03883038       0.09065357      -0.11924896
Fe       8.47874666      11.72943030      12.85719051       2.65700000       0.27319585       0.02013738      -0.24271822
Fe      10.24064369       5.77085793      14.34413557       2.75300000      -0.10441690      -0.02064451      -0.11050522
Fe       7.43109437      13.57555188       7.20333797       2.95600000      -0.07199717       0.01874610      -0.03822758
Fe      10.92126341      13.63500476       9.14194428       2.16700000      -0.37272979      -0.49310732      -0.00326240
Fe      13.02231299      15.47782344      15.61403328       2.93100000       0.33262060       0.27076440       0.01679136
Fe       8.63888650       7.55543023       9.95013425       2.68000000      -0.08577479      -0.31227441      -0.13492404
Fe       9.88530784      10.84794257      14.70762310       2.25500000      -0.06378551      -0.20014846       0.48394638
Fe      12.40308151       6.75243517      13.89907947       2.72800000      -0.11346220      -0.42233108      -0.02556565
Fe      11.00032370       9.84630185      16.60383699       2.72400000       0.34615204      -0.29721921       0.15483108
Fe      12.15253890      13.49498600      11.33431955       2.49900000       0.02260657      -0.16272177      -0.37378957
Fe      14.67050473       7.47252686      14.53146966       2.84700000      -0.04430376       0.16758492       0.42253114
Fe       9.42218186      13.49858531      11.01547819       2.32600000      -0.19812356       0.51507830       0.30768290
Fe      13.19586991      14.61196331       9.49168553       2.49200000       0.31076518      -0.13190160      -0.14982592
Fe       8.98016832      15.08489878       8.65251438       2.60200000       0.00520716      -0.15993386       0.10250732
Fe      10.68589674      15.13654134      12.42070279       2.13200000       0.50170645      -0.05367366       0.27157333
Fe      14.19884973      16.40258967      13.49202876       2.93100000       0.25948530       0.14508846       0.12505209
Fe       8.29249569       7.07082913      14.43234620       2.82000000       0.30780115      -0.15127579      -0.06394352
Fe       7.50118438       7.55747993      12.11922426       2.81000000      -0.18291224      -0.07673881       0.20048117
Fe      13.66153438      12.41613761       5.52813355       2.94800000      -0.06285220       0.13366515      -0.11353551
113
Lattice="21.37018569 0.0 0.0 0.0 22.963854330000007 0.0 0.0 0.0 22.080656630000007" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="18.295631457659635 3.701026327090431 -0.8978984008630145 3.701026327090431 9.709170622797666 0.13863952531608373 -0.8978984008630145 0.13863952531608373 9.22798430217062" energy=-831.21383749 stress="-0.0005236845857737285 -0.00010593624185781154 2.5700974203105787e-05 -0.00010593624185781154 -0.0002779102217692278 -3.96834526072745e-06 2.5700974203105787e-05 -3.96834526072745e-06 -0.0002641369962000135" free_energy=-831.52845342 "energy_our GAP"=-835.3392895410565 "binding_energy_our GAP"=-3.911611855149207 "energy_GAP Dragoni"=-390978.6816157559 "binding_energy_GAP Dragoni"=0.7984129161295641 "energy_EAM Mendelev"=-392.4322410091081 "binding_energy_EAM Mendelev"=-3.4728516903460895 energy_Finnis-Sinclair=-405.7342067015517 binding_energy_Finnis-Sinclair=-3.5905682008986877 pbc="T T T"
Fe      11.92570253      13.86702734       7.31937591       2.61600000       0.40705693      -0.25649703       0.06578533
Fe      14.05881676      10.36419315      13.52080762       2.23600000       0.40106347       0.05254212       0.37314340
Fe       7.13177392      12.55988802       7.80302753       2.71400000       0.33177664      -0.18193596       0.52840108
Fe       8.30496190      16.34814564      11.85053988       2.71600000       0.20435443      -0.13541833      -0.20600968
Fe       6.49842218       8.83409833      14.78222932       2.89800000      -0.24518983      -0.02269559      -0.05864917
Fe      14.53414314       7.07867275      11.48995832       2.81200000       0.16252184      -0.26643255      -0.18725138
Fe      10.85602337      13.17105917      12.17617230       2.26400000      -0.05709432       0.09819963       0.15937912
Fe       8.88037598      16.85937699       9.36183990       2.79700000       0.36198771       0.21580841      -0.10533900
Fe      11.36450571      11.18828698      10.75617725       2.57900000      -0.01229065      -0.12733650      -0.59971276
Fe       7.97398312       5.44556801      12.26503867       2.85100000       0.06212725      -0.05464194      -0.05738803
Fe      10.65049154       5.00000000      11.65685804       2.80200000      -0.12320927      -0.30255546       0.21645692
Fe       8.40685261      12.77798743       5.62571052       2.92700000      -0.39519121       0.12982482      -0.27602324
Fe      11.38191276      11.59045696      17.08065663       2.80400000      -0.46966805       0.19690004       0.63471577
Fe      13.18912877      11.55796680       6.92572201       2.77900000       0.21325656       0.11829834       0.18574127
Fe      10.59341409      15.54821652      10.98939649       2.56000000      -0.03659476       0.32724774       0.30232290
Fe      11.28277174      10.00390654       6.60237104       2.69900000       0.41381849      -0.24812928      -0.00907186
Fe      14.27605977       7.74003429      13.69933619       2.65200000       0.03815625      -0.11798291      -0.30388863
Fe      11.10871127       8.49897253      10.42030414       1.91800000      -0.00161576      -0.01343973      -0.48444935
Fe      10.85066242      12.28542378       5.79084737       2.77700000       0.08864510       0.04649572      -0.04168694
Fe       8.23628749       6.78346742      14.24211034       2.75900000      -0.05269608      -0.08597795       0.08195507
Fe       7.38810526      15.01443805      13.76256362       2.73100000      -0.11333410      -0.23959526       0.13126893
Fe       9.04514456      12.88118479      14.15992995       2.49000000      -0.22210442       0.06533238      -0.31555359
Fe      11.99549398       7.06322085      12.26584438       2.60900000      -0.19718892       0.31829300      -0.32921204
Fe      14.14700130      11.43796137      11.26520835       2.65100000      -0.76782538       0.11574950       0.14363650
Fe      13.85027034       8.96710706      15.80124967       2.90400000       0.36342739       0.15252242       0.06182186
Fe      12.89935979      15.10897192       9.25918636       2.66300000      -0.15094793       0.03206348       0.19278485
Fe      11.30534001      14.28370345      17.05018973       2.86900000       0.06424969      -0.05871731       0.08635773
Fe       6.35073509      14.50624559      11.59982994       2.70700000      -0.21299472      -0.10470428      -0.22213016
Fe       9.04071802      11.36200707      12.32226630       2.50400000      -0.33815443       0.03524872       0.40709615
Fe      12.99832335       5.24663287      10.87220704       2.83400000       0.12855735       0.06157121       0.04785218
Fe      11.32134576      13.28699117      14.93838819       2.65200000       0.06136249      -0.31235244      -0.27953216
Fe       8.67191055       8.56052494      15.80216139       2.55100000      -0.01462991       0.20975351       0.03809167
Fe       7.89956282      15.12710788       7.35879214       3.00500000       0.04820856      -0.22075608       0.22340154
Fe       6.56829591      10.33262804      12.67050253       2.46200000       0.22266454       0.19550584      -0.05033618
Fe      10.07783426       9.85750384       8.93120598       2.16900000       0.12961965      -0.40906005      -0.09501562
Fe      10.82935929      17.12740963      13.12643329       2.56200000      -0.03081497       0.01140820      -0.25994407
Fe       8.20105265      14.50520840       9.62525309       2.53100000       0.10037216      -0.20690322      -0.23565286
Fe       8.54560790       9.25096550      13.47340350       2.34300000      -0.36109003      -0.39522310      -0.16949456
Fe      10.20091065       6.76836410      16.18323224       2.88900000       0.01309635      -0.34473807      -0.01017572
Fe      12.71355330      16.67516502      11.55284069       2.73900000       0.04925910      -0.01223734      -0.04530800
Fe       9.41253137       7.19526441      11.82257998       2.65500000       0.05602016       0.33879550      -0.31665485
Fe       9.36373523      10.52963383       5.00000000       2.90700000      -0.17722987      -0.14903755      -0.04120716
Fe      14.92333417      11.28632604       8.66436584       2.76700000       0.07883127      -0.13654588      -0.11368568
Fe      13.44738379      15.09018814      15.27586876       2.70600000      -0.30691636      -0.31744213       0.68792448
Fe      13.33788611      12.98176650      16.34936740       2.76100000       0.37047932       0.30153965       0.17839824
Fe       7.74961551      10.96442682      15.14829901       2.57600000       0.32827259       0.11348025      -0.31936919
Fe      15.66248851       9.31043334      12.09269759       2.73100000       0.23638639      -0.37061381      -0.33245444
Fe      16.37018569      11.35137443      10.73421452       2.82300000       0.32182458      -0.04604851      -0.13056266
Fe       5.50253737      11.24370178      14.61581560       2.93800000      -0.31906034       0.23876307      -0.19779430
Fe      12.27057333       9.02477973      13.92810282       2.07600000      -0.19710629       0.40496956       0.14718793
Fe       9.22503383       7.64507193       8.98167321       2.38800000      -0.33664342      -0.04893153       0.36119586
Fe      11.11170521      15.97164289      15.27765138       2.74300000       0.07304561       0.16853813       0.12006880
Fe      11.64107993      17.20763500       9.43787364       2.83400000      -0.13409033       0.20685358      -0.17648772
Fe      12.99270007      12.55210749       9.36432484       2.31700000       0.15629937       0.06699425      -0.40479581
Fe      15.98205362       9.31390072      14.53647608       2.88700000       0.10700782      -0.02688201       0.04802676
Fe       9.09102806      11.93260070       9.75766232       2.49000000       0.68600591       0.19086384      -0.32158247
Fe      15.12115836      13.43758832       9.90190456       2.61000000       0.26265936       0.13376917       0.00917748
Fe      15.03351363      11.44470801      15.44801723       2.77800000      -0.05133870       0.05823489       0.25116426
Fe      14.89162630       9.14240200       9.79195854       2.77600000       0.41966724       0.27006178       0.14885525
Fe      11.44087711       8.02162203       7.91961739       2.72900000       0.08204256      -0.13400638      -0.17928346
Fe      11.27059303       8.98037738      16.29830454       2.79400000      -0.23400592      -0.11296995      -0.07805940
Fe      10.18972702      10.65373703      14.78850472       2.71400000       0.26573926      -0.06419400      -0.09483388
Fe      12.37137249       6.87190412      15.02606396       2.76700000       0.06778877      -0.11484070       0.10720212
Fe       5.82731952      13.86530944       9.34148891       2.93200000      -0.08243212       0.07760920      -0.05838907
Fe       8.77079344      16.97630441      14.32103367       2.90100000      -0.15599137       0.12285248       0.13360379
Fe      11.16492949      11.75803285       8.26463608       2.11200000      -0.26966054       0.45908223      -0.19425927
Fe       5.00000000      12.02001469      11.76920141       3.02900000       0.12185402      -0.14203452      -0.16535185
Fe       9.10980543       8.79612825       6.81413000       2.74000000      -0.11856314      -0.24351082      -0.12236544
Fe       7.10167224      10.24259642       6.41529254       2.98500000       0.01819841       0.29015501       0.09546439
Fe      13.03575516      17.19020245      14.09613981       2.89400000      -0.04426153       0.14336005      -0.05307668
Fe      10.35118642       7.93177293      14.08716084       2.09900000      -0.33241757      -0.23499207       0.49126300
Fe      13.81450957       9.16375244       7.30861268       2.94000000       0.08797264      -0.27203370      -0.22711941
Fe      11.88787804      11.34539828      12.99548301       2.21700000       0.47466036      -0.41274262       0.56942514
Fe      10.84076490      13.65810246       9.81587083       2.34100000       0.06068327      -0.94175364      -0.47964045
Fe       9.25084578      10.36098096      17.07833599       2.87200000       0.19243119       0.22737501       0.62437270
Fe      13.62793871      12.91043284      13.70241478       2.62000000      -0.10455520      -0.15031566      -0.13462882
Fe       9.38133362      12.72350163      16.52931838       2.67900000      -0.30045734      -0.32831985      -0.02320995
Fe       8.55869618      13.63287917      11.76107491       2.44800000       0.18818843       0.50227400       0.07770284
Fe      10.05541408      14.60554939       5.83345809       2.89300000      -0.14822315       0.39996377      -0.03945695
Fe       5.97022612       9.51191278      10.53219709       2.85700000      -0.29826352      -0.21704534       0.32464527
Fe       9.09579952      11.15353271       7.27479192       2.21100000      -0.18976898      -0.10096345      -0.25794900
Fe       8.99214839      14.91758318      15.64069285       2.69300000       0.16561054      -0.14728753       0.39332748
Fe      14.30581911      13.65388071       7.65525693       2.89700000       0.27268921       0.16048873      -0.20427456
Fe      10.61198270       9.45119400      12.31234895       1.74500000       0.12420693       0.21217018       0.49383492
Fe       7.09603864       7.87837561       7.80428959       2.94200000      -0.27687293      -0.26647413      -0.29731196
Fe       9.47063229      13.41668149       7.76493362       2.26600000       0.10791653       0.00762446      -0.06965297
Fe      13.07703595      13.92736400      11.40443099       2.61600000      -0.00120785      -0.18032404      -0.20972488
Fe      13.03961318       5.28338555      13.26943223       2.88000000      -0.07452704       0.08452765      -0.04439109
Fe      12.58096206      10.94541942      15.34080243       2.25500000       0.62748361       0.56843522      -0.37139605
Fe      16.06535732      11.51189062      13.20736380       2.71500000       0.10727037       0.36876769       0.05839386
Fe       5.45429428      11.22958960       8.85444293       2.93200000       0.06830142       0.14511419      -0.01320988
Fe      13.13051675       7.46535827       9.60526757       2.67000000       0.43952295      -0.09021599       0.07615097
Fe      11.07404173       6.24695260       9.69512963       2.64700000      -0.19520737      -0.53904977       0.36418690
Fe      14.40698319      15.53403990      13.08388973       2.60100000       0.43732805      -0.33440390      -0.19763758
Fe      10.41292435       5.59256724      13.92760334       2.79900000       0.08044174      -0.23776578      -0.22399491
Fe       6.66160522      16.29789408      10.07437472       2.89600000      -0.26147405      -0.10794793      -0.27049719
Fe       7.27433237       7.41391496      10.22605333       2.71500000      -0.16499530      -0.17085882       0.22159865
Fe      14.78344507      15.67487718      10.68483088       2.87800000       0.10225857       0.11454750       0.12351522
Fe       7.53400419       9.91894543       8.76619327       2.43100000      -0.03413414       0.55294079      -0.17108628
Fe      10.46453244      15.50417592       8.22305100       2.56500000      -0.30520092       0.50137196       0.35713425
Fe       8.52758329       9.49453811      10.93138621       2.67000000      -0.23836222      -0.13149127       0.16748894
Fe      12.11673445      14.96753219      13.27069331       2.33100000      -0.22909296       0.54330734      -0.13162311
Fe       6.78813792      12.69713692      13.23103902       2.41300000       0.02831793      -0.37126737       0.01013890
Fe      15.52918388      13.60692190      12.24440978       2.69600000       0.02193535      -0.07130626      -0.40901996
Fe      12.72243509       9.97098756       9.05537116       2.48600000      -0.33343188       0.47264329       0.48069231
Fe      15.50301249      13.79071065      14.75983855       2.86500000       0.10598441      -0.09410501      -0.00488322
Fe       9.77895634      14.99041145      13.33945859       2.26300000       0.17932223       0.16443084       0.49427495
Fe       6.84114925       7.86060665      12.54294562       2.75000000      -0.17140455      -0.05354235      -0.56300873
Fe       8.77364154       5.47648036      10.00056943       2.87100000      -0.05656740       0.09649433       0.05783570
Fe      10.10574606      17.96385433      11.08459094       2.84100000      -0.08838626       0.32226294      -0.19157725
Fe      13.17227411       9.17902545      11.58419199       2.54800000      -0.33430135       0.15535619      -0.04742195
Fe       6.96821111      12.02682644      10.54098277       2.52800000      -0.68352855      -0.01709877       0.66691054
Fe       7.08935092      13.29606572      15.62958423       2.93500000      -0.33791510      -0.07309037       0.00338030
114
Lattice="21.10416877 0.0 0.0 0.0 22.54257733 0.0 0.0 0.0 22.107904290000004" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="12.92095552065103 2.734724845277946 3.878023589473462 2.734724845277946 11.308459520052022 3.342524456584751 3.878023589473462 3.342524456584751 6.265217105380666" energy=-839.84623047 stress="-0.00036121812819302375 -7.6451945690506e-05 -0.00010841399615060468 -7.6451945690506e-05 -0.00031613920302187953 -9.344358671595466e-05 -0.00010841399615060468 -9.344358671595466e-05 -0.0001751503588036878" free_energy=-840.16599599 "energy_our GAP"=-842.8262612869139 "binding_energy_our GAP"=-3.912441580171784 "energy_GAP Dragoni"=-394440.7895895624 "binding_energy_GAP Dragoni"=0.7798195746936472 "energy_EAM Mendelev"=-396.5931618503448 "binding_energy_EAM Mendelev"=-3.4788873846521473 energy_Finnis-Sinclair=-410.1773964511912 binding_energy_Finnis-Sinclair=-3.598047337291151 pbc="T T T"
Fe       9.80612736       8.13080792       5.75025475       2.91500000       0.21303545       0.07076932      -0.16124858
Fe      13.57784812       9.68654845      14.93145767       2.86500000       0.09507364       0.09343904       0.18963136
Fe      10.00064452      12.54207978       6.11401319       2.48100000      -0.21397834      -0.30693718       0.13328386
Fe       7.86625898      10.95570728      12.99908950       2.39900000      -0.00627435      -0.43848744      -0.13591390
Fe       8.23157562      12.04833257       7.81889289       2.56900000      -0.55956921      -0.55005545       0.08188807
Fe       7.24893142       9.35806623      11.37228873       2.52500000      -0.25807213       0.07188210      -0.07218229
Fe      12.14684836       8.67974989      11.25352169       1.76100000       0.02558392       0.16239309       0.50551777
Fe       9.55862783      10.02053676       7.07785770       2.45100000       0.05453173      -0.03906194      -0.12069579
Fe      11.84065762       5.00000000      12.88007455       2.85500000       0.22313326      -0.09005868       0.06036419
Fe      14.02498272      12.16485125      11.33061128       2.42700000      -0.67553013       0.02751476       0.35654499
Fe      13.45238113      15.79818266      13.37693454       2.82500000       0.31313825       0.08729204      -0.13145670
Fe      10.99034269      10.77477571      15.24555109       2.19900000       0.20713885      -0.32543726       0.20011509
Fe       6.23663820       7.21447564      11.60060029       2.92700000      -0.35158669       0.07568256       0.14411978
Fe       7.59829048      17.13108650      11.11151930       2.87700000       0.03980700       0.18742944      -0.18142428
Fe       8.92526456      15.21737544      11.28875380       2.23000000      -0.19023758       0.62501251      -0.02206988
Fe       6.72427606      10.93819689       9.40251399       2.43300000      -0.59711269       0.60943349      -0.27238124
Fe       9.50008460      16.98471245      12.73567273       2.71500000       0.57922825       0.05871684       0.22882700
Fe      12.89556861      11.73464640      13.87552729       2.47400000      -0.15549789      -0.12042645      -0.02515010
Fe      11.42331208       6.06628425      14.94604732       2.87700000      -0.01586108       0.08200334       0.08277892
Fe       9.51756706      14.29710674      16.24012926       2.82800000      -0.33443566       0.12685011      -0.01703566
Fe      12.30543656       6.48085284       7.03363360       2.89600000       0.00573923      -0.01976961      -0.18035563
Fe      10.37568647      14.60983244       9.46590293       2.27000000      -0.20639243       0.26677404       0.40767892
Fe       9.23665829       9.76029873      16.40927914       2.89400000      -0.36053077       0.17951270       0.16510895
Fe      16.10416877      12.82756857      11.01544260       2.87900000       0.32048152       0.18662228       0.05216561
Fe      10.29753106      12.14797875       8.93236665       2.56200000       0.33647217       0.35512024       0.13501659
Fe      10.16131147      13.29165118      11.46797061       2.00700000       0.22412882      -0.30479322      -0.91721028
Fe      11.42253872      15.56287809      11.68817983       2.49700000      -0.13348240      -0.12140906       0.07575307
Fe      14.39277173       6.34000565       9.15235616       2.96800000      -0.04707127      -0.18235297      -0.04136542
Fe      13.11927297      17.11694349      11.05367029       2.87000000       0.06599807       0.11164400       0.08576778
Fe      11.65486397      11.24705208      11.26898985       2.61500000       0.37438760      -0.11766085      -0.10338617
Fe       7.37414415      15.73883238      13.11215460       2.68600000      -0.17814935       0.05800187       0.28348119
Fe       6.23130510       8.48422063       9.22222553       2.86800000       0.00092759      -0.03061584      -0.28320145
Fe      13.16497028       7.55813216      13.47478826       2.82700000       0.10425355      -0.09373644      -0.01557585
Fe       8.81886416      11.44966075      10.74129355       2.44700000      -0.10466089      -0.60012930       0.31859743
Fe      11.72093160       5.56734198       9.14710807       2.80300000       0.11372632       0.10715562       0.05280807
Fe      10.01887386      12.05389764      17.10790429       2.83900000      -0.07189527      -0.07767893       0.10113216
Fe       7.69851655       5.22959221      11.43569932       2.89900000       0.00832204      -0.04286685      -0.22584251
Fe      11.90018079      13.73099936       7.72543138       2.46100000      -0.68696299      -0.42516524       0.46044915
Fe       8.93054005      16.33216450      14.98809663       2.86600000      -0.22404005      -0.03325926       0.11244668
Fe      13.27293760      15.07679184       6.67675959       2.93400000       0.24272153       0.13147343       0.02276111
Fe      14.78663098      13.46655045      13.23849865       2.74400000       0.08811042       0.10307209       0.20573904
Fe       8.01828949      13.46347566       9.81059457       2.50800000       0.55620278      -0.35444028      -0.04942184
Fe       6.85808385      14.41548012       7.96229847       2.79100000      -0.47875147      -0.14189260      -0.29418812
Fe      11.73550334      11.24379672       7.09964855       2.35800000       0.19327869       0.12455472       0.10299503
Fe       7.71392125      13.40237612       5.76716774       2.90200000      -0.07868246      -0.01233607       0.00715844
Fe      14.32208445      13.79843267       9.09456356       2.77800000       0.21828300       0.07540693      -0.10783018
Fe       6.91618345       9.91017657       7.20464346       2.76800000       0.12703147      -0.21764250       0.21819044
Fe      15.40362947       8.66953967      13.44872194       2.91900000       0.27320918      -0.17449534       0.05405151
Fe       9.48750950       5.20319879      13.45502889       2.80100000      -0.23026478      -0.04727098       0.10195250
Fe      15.77624903      10.15668675      11.15590408       2.82400000       0.45851246       0.18887984       0.10279421
Fe      13.38806648      13.98258730      15.12637414       2.78600000       0.02468691       0.09589656       0.38722792
Fe      10.93454828      14.81685595       5.74556905       2.85200000       0.10100994       0.14730968       0.00351172
Fe      15.30599529      11.48820014       9.09606184       2.78500000       0.36196705       0.04788541       0.16902888
Fe      12.29752018      12.81951848       5.37652056       2.79800000       0.22246392       0.23834340      -0.52287661
Fe      13.33695363      10.59494234       5.40027502       2.91900000       0.15471322      -0.07433180      -0.18664376
Fe       7.60394736      12.20442392      16.78605319       2.89900000      -0.00517263       0.12181963      -0.09250722
Fe      10.11481630       5.37114846      11.10488442       2.66500000      -0.04360136      -0.01437416       0.28993640
Fe      10.27689291      11.70730833      13.08538784       2.21700000      -0.30745750      -0.03671293       0.36058009
Fe      11.36875651       8.41543706      15.33295257       2.75300000      -0.17671178      -0.52465781       0.05721747
Fe       9.21093799       9.31909520      14.01245146       2.47800000       0.34312116       0.00568653       0.07145508
Fe       6.19746018      12.22993299      14.22467738       2.68900000       0.12560560       0.14546554       0.29307129
Fe      12.72525282       6.36094075      11.17144110       2.56600000      -0.29573336       0.02992389      -0.06845655
Fe       6.01136393      12.21663842       7.03444554       2.88200000       0.23585812      -0.04107453      -0.17240610
Fe      12.24519664      13.67889554      12.85715236       2.50800000      -0.30446019      -0.03252902      -0.06362561
Fe       8.13901929       7.17590659       9.92179019       2.48400000       0.34840083      -0.11307387       0.59965228
Fe      14.26209712       7.84639195       6.99241590       2.89400000       0.21989323      -0.16430774       0.04410394
Fe      10.38841751      17.00644195      10.14158688       2.92500000       0.05958648       0.31119489       0.24494733
Fe      11.28773310      15.68690254      14.54917549       2.76400000       0.43466741       0.21074532      -0.16598981
Fe      15.38624369       8.73608600       9.03498607       2.88000000       0.24645290      -0.26048662      -0.21304643
Fe       8.18612561      10.99438077       5.41132965       2.90000000      -0.19673317       0.21890947       0.28830112
Fe       6.51471968      14.91179340      10.73571262       2.72300000      -0.43391210       0.27081994       0.09698038
Fe      10.79769271      16.21061089       7.75475595       2.84100000       0.24375319       0.30697865      -0.35379276
Fe      12.81513482      11.85576344       9.10104267       2.14200000      -0.11203279      -0.02491582      -0.27211708
Fe      13.80909873      10.08171505       7.71736381       2.40900000      -0.31840766      -0.15104397      -0.17528175
Fe       8.59189982       7.33708822      12.35109017       2.50000000       0.22093405       0.13745068      -0.10866528
Fe      14.57779269       7.93856959      11.21478604       2.71000000      -0.10818242      -0.20306525      -0.13070026
Fe       8.86070558      12.08607427      14.92682804       2.45200000      -0.05003479       0.32025987      -0.46892598
Fe      10.52761865       7.49247315      10.34552420       2.06000000      -0.37042089       0.00553036      -0.36394546
Fe      12.51247388      11.83511400      16.54573011       2.89300000       0.72104602       0.22359902      -0.19033583
Fe       8.37441482      16.02239596       9.03595869       2.74900000      -0.15895800       0.05286735       0.05112611
Fe      14.68260762      11.92490845      15.47371115       2.84700000       0.07258331       0.07328041       0.08909302
Fe      10.40963336       7.67919845       8.04173763       2.33900000      -0.34914738      -0.09851777      -0.49962271
Fe      11.98424072       8.87235329       6.56620966       2.55400000      -0.26519347      -0.11909717       0.24035096
Fe       7.43323628      14.15455444      14.98103742       2.78200000      -0.10316237       0.09023132      -0.22389141
Fe      10.89137499       7.27963910      12.90950667       2.49800000      -0.42757736       0.01191027      -0.12560452
Fe       5.49877715      10.18972466      13.10713836       2.85400000       0.09268061      -0.20157694      -0.02192715
Fe      11.81602751      17.54257733      12.99083861       2.84900000      -0.05094667       0.31208641       0.15305147
Fe       8.65726825       9.46792658       9.22461839       2.55800000       0.15832422       0.14955911      -0.24711651
Fe      15.46829604      11.13393604      13.35354408       2.71500000       0.21036680       0.37315807       0.16413078
Fe      13.69724539       9.93679108      12.47943881       2.12000000      -0.08443493      -0.28783367      -0.45602560
Fe       5.62843771      14.11075640      12.87304223       2.85600000      -0.33553026       0.14616495       0.14977819
Fe       9.74890540       9.40149063      11.55073754       2.40400000       0.08855162       0.23473354       0.19672202
Fe       6.91085863       8.34542615      13.81903327       2.76300000       0.23335861      -0.13933134      -0.17876783
Fe       9.23692810      14.33681319       7.44930496       2.41300000      -0.23575118      -0.20426302       0.01950932
Fe      11.54415942       9.59362912      13.29291593       2.12500000       0.10632284       0.47062919      -0.07281560
Fe      14.03232570      12.49832688       7.04438424       2.81100000       0.16438030      -0.00093371      -0.42011573
Fe      12.64941419      15.68516712       9.19288850       2.65300000      -0.00429796       0.23511680       0.14485163
Fe      10.83335981      10.50597623       5.00000000       2.90000000      -0.08210230      -0.03653107      -0.25438901
Fe      13.60567530       9.98141878      10.08382675       2.09500000       0.33121669      -0.02504075       0.23256576
Fe       6.10725672      12.07248546      11.52622591       2.61200000       0.31312677      -0.09922981      -0.25746082
Fe      12.80264281       7.92525756       8.97449204       2.48700000      -0.14054016       0.09760897       0.11374640
Fe       5.47194944      13.02838976       9.39243296       2.92500000       0.17555257      -0.11700652       0.01135236
Fe       5.00000000      10.00656048      10.72419168       2.87900000       0.06832438      -0.18546664      -0.03019429
Fe      11.18487177      13.22475197      15.06332788       2.30400000       0.00628120      -0.45629310       0.20439422
Fe      14.07040889      14.85344740      11.27948799       2.68900000       0.16831919       0.10471041       0.02990305
Fe       8.05514377       7.80663114       7.51251715       2.83600000      -0.19596261      -0.04014719      -0.13887447
Fe       9.37630405       5.65321879       8.62651329       2.88300000      -0.03855507      -0.11000363       0.11681973
Fe       7.12543095      10.26705221      15.29418741       2.75800000      -0.14201631      -0.03227354       0.11096723
Fe       9.62187811      14.44686959      13.59267548       2.48500000       0.23184363      -0.20387560       0.02316271
Fe       9.16516453       7.16933228      14.93682775       2.86600000      -0.16629351      -0.23071351      -0.04223477
Fe      12.25040128      13.59876239      10.39486228       2.04000000      -0.55740385      -0.17726455      -0.24677931
Fe      11.17114026       9.81528492       9.10386380       2.65300000       0.31227498      -0.06352497       0.28663145
Fe       7.89058981      13.31312533      12.52178850       2.46300000      -0.05484949      -0.25137216      -0.09353542
Fe       7.19304663       5.87444165      13.69457741       2.84400000       0.01449882       0.23233787      -0.07668171
115
Lattice="21.77630912 0.0 0.0 0.0 22.265827289999994 0.0 0.0 0.0 21.58380615" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="13.32059691214698 -1.9850079783924384 3.045519854930491 -1.9850079783924384 11.397822429308269 -1.3471399673313467 3.045519854930491 -1.3471399673313467 12.299096123772273" energy=-846.04085772 stress="-0.00039159400521443434 5.835453394227934e-05 -8.953107175435824e-05 5.835453394227934e-05 -0.0003350689886686431 3.9602724928240325e-05 -8.953107175435824e-05 3.9602724928240325e-05 -0.00036156430101367263" free_energy=-846.35550924 "energy_our GAP"=-850.0277749650406 "binding_energy_our GAP"=-3.9107746311267446 "energy_GAP Dragoni"=-397899.5694481139 "binding_energy_GAP Dragoni"=0.7904897283692662 "energy_EAM Mendelev"=-399.572333892855 "binding_energy_EAM Mendelev"=-3.474542033850913 energy_Finnis-Sinclair=-412.5928380136375 binding_energy_Finnis-Sinclair=-3.587763808814239 pbc="T T T"
Fe      14.31048735      14.04985818      10.76279137       2.23100000       0.05817919      -0.04642954      -0.23916719
Fe       8.71721153      16.63959981       8.77880698       2.87700000       0.14904317       0.11104392       0.24416720
Fe      14.79725208       6.98841648      12.02735454       2.72300000       0.24860541       0.00280835       0.37606172
Fe       7.72771566       7.22788508      11.59084645       2.18600000      -0.36688664      -0.17848599      -0.09354103
Fe       9.24597341      10.17799444       8.12543790       2.20700000       0.76243001      -0.47076972      -0.11790574
Fe       5.00459024      10.62109072      12.47381283       2.97300000       0.04076312      -0.11279786      -0.01618417
Fe      10.22305165       6.24357365       7.53433745       2.81600000      -0.06079607      -0.11076809      -0.28507883
Fe      10.79649017       5.33083756      10.02157914       2.70800000       0.31405543      -0.07633416      -0.67388166
Fe       7.17817912      14.09095122       6.45766825       2.97400000      -0.14988360      -0.32902372       0.02091143
Fe       6.41048810       7.75980478       9.52549816       2.66400000      -0.28012771      -0.07002653       0.10905336
Fe       8.39875795      12.95165868      14.54350441       2.80800000       0.27049736       0.02214921      -0.13859223
Fe      15.04782123      12.61862301       8.82550822       2.31300000      -0.41528617       0.12590596       0.49748065
Fe       7.02741505      10.30039779       8.87563283       2.43900000       0.27323708       0.10332474       0.22409309
Fe      12.72262271      12.41131610      10.31845296       1.94700000       0.08816087       0.41819460      -0.47233773
Fe      12.67951155      12.27939754       8.04065222       2.28800000      -0.54573202       0.09411930       0.19316926
Fe       9.85004642      10.81213153       5.74497418       2.68200000       0.12878813      -0.25177826      -0.41157568
Fe      10.83572012      13.61762094       9.35549884       2.21700000       0.65558826      -0.31847082      -0.23904516
Fe      14.10473862      15.65497656      12.60537723       2.71700000      -0.21491465       0.18664323       0.30618178
Fe      15.84199115       8.54606145       8.55965762       2.66900000       0.09291206      -0.16632355      -0.11936775
Fe       7.23574498      10.87196917      13.32920314       2.54400000       0.08325799       0.10397709      -0.17958247
Fe      13.67970459       9.67671584      15.29951814       2.72600000       0.32485708       0.04807376       0.14484658
Fe       7.87520070      15.11045012      13.01931780       2.82200000      -0.12781836       0.00892725       0.15898228
Fe      12.30672662      17.26582729      12.15454350       2.84200000       0.05470491      -0.00464233       0.07010472
Fe      14.63805051       8.96388809      10.68898158       2.19200000      -0.27292319      -0.36640235       0.05328015
Fe      12.00898801      12.09898318       5.71414451       2.75700000      -0.03152714      -0.06922259      -0.22347444
Fe      12.35281077       7.74282457      15.28730016       2.68100000       0.39483600       0.41922649       0.26851147
Fe      12.56322262       9.84076818      10.31906452       1.61300000       0.57239794       0.09792396      -0.21827165
Fe       7.81623326      16.70364954      11.09982706       2.87300000      -0.15501181      -0.17470239       0.00285874
Fe       8.68525560      10.80471851      10.99151858       2.24700000      -0.17382895      -0.30374401       0.59452725
Fe      12.37346670       9.68564913       5.29294692       2.82200000      -0.07583575       0.08010501      -0.53487177
Fe       8.92709045       8.92566555      12.96941054       2.48500000       0.08639082       0.16951146      -0.34612391
Fe      14.30727362      11.49584327       6.45595512       2.66800000      -0.07399137      -0.11595814      -0.41400512
Fe      11.93958559      10.04690963       7.48388776       2.58600000      -0.53504329      -0.02313699       0.58865482
Fe      14.37239249       9.11309706       6.66610055       2.69200000       0.18842867      -0.01501123      -0.10189541
Fe       9.48396663      13.21387865       5.54944247       2.84800000      -0.06609274       0.30822771      -0.27089982
Fe      12.94928493      13.45061084      12.54268288       2.34500000      -0.51453512      -0.37615586       0.02268460
Fe       8.67489416       8.75152538      10.00119708       2.14200000       0.16624004       0.10834604       0.46250855
Fe      10.32965585      12.22383679       7.57512085       2.19500000       0.12896850      -0.19776636       0.24789398
Fe       6.40695712      11.77481921      10.94744460       2.44300000      -0.40416595       0.37816162      -0.02652978
Fe      10.54752112      12.57316069      11.38226271       1.79600000      -0.30484986      -0.18210273      -0.36915613
Fe       5.74641708       8.85006868       7.42571097       2.84700000      -0.28324039      -0.08125044       0.14301270
Fe       8.27380332      12.90784174      12.05343514       2.19400000      -0.12135890      -0.11007092       0.16815607
Fe      13.04398959       6.28719651      13.51342231       2.70800000       0.46856027       0.01272887      -0.52495970
Fe      12.49230090       7.30984854      10.97984786       2.63600000      -0.07845136       0.41600938       0.03506967
Fe      12.16519283      11.15769054      12.30591023       2.12400000      -0.27578424      -0.42012722       0.17497715
Fe      10.74477102       9.44085719      11.53759685       1.99400000       0.04904191      -0.01806660       0.57117302
Fe      14.75332437       6.63709625       9.65780820       2.71100000      -0.04333659      -0.44791107       0.22247510
Fe      15.49590146      14.93280714       8.81343075       2.90800000       0.11049118       0.25412582      -0.06033825
Fe      14.62076331       6.75532183       7.26084495       2.88700000       0.03587898      -0.08374422      -0.13162565
Fe      11.99571788      15.42185977      13.77061205       2.66500000      -0.11302444       0.14220399       0.02001521
Fe      14.00360518      11.60648260      13.89493711       2.73000000       0.07181636      -0.24856363       0.07297441
Fe      10.06242510      11.76761631      15.97839132       2.80800000       0.22856699       0.15000299      -0.00132594
Fe      14.54602765      11.42467534      11.43763572       2.58300000      -0.12500520       0.09525265      -0.14601354
Fe       9.85665823       8.00842994      15.23630227       2.74100000      -0.08528004      -0.15739516       0.14873042
Fe      10.28567869      14.44703596      15.23462000       2.96500000      -0.21852573      -0.06128576       0.19604132
Fe      15.36075622      13.58723231      12.93163445       2.78000000       0.41492010      -0.24029581       0.07196091
Fe      11.24577576       9.59267394      16.58380615       2.85500000      -0.21336443       0.10579205       0.13339236
Fe      13.25003281       8.25845539       8.73374171       2.25600000       0.27442482       0.01613279      -0.12784520
Fe       9.20060687      14.47170667       7.74577255       2.49000000      -0.08451900       0.02367037       0.02622114
Fe      10.11616647      14.19467285      12.84618674       2.30500000       0.24614467       0.06500120       1.02906348
Fe      10.01205443       7.18555408      11.24725307       2.21400000       0.00656451      -0.10804539       0.17056648
Fe       6.21618382      13.02057011      13.29928310       2.91800000      -0.35981705       0.09397293      -0.14461356
Fe       8.64516294       6.31320463       9.37712716       2.55200000      -0.26774445       0.04722976       0.10731043
Fe      10.45976498      17.13270189      10.53315421       2.76700000      -0.19575335       0.34445431      -0.05050338
Fe      16.05804822      15.53876495      11.17576765       2.88500000      -0.04993864      -0.03762841      -0.02517776
Fe      10.76937676       8.03799636       8.97311460       2.69500000       0.27133894       0.31904308      -0.04074307
Fe      12.41798933       7.58321210       6.61334837       2.70100000      -0.69088734      -0.18403267      -0.12373881
Fe       7.19889705      14.78426126       8.94291997       2.72600000      -0.20236641       0.02478765      -0.10473357
Fe       9.93983996      16.49673463      12.71274007       2.80600000      -0.03873569       0.26002368      -0.08728154
Fe      13.95224352      13.88573976       6.65107623       2.81600000       0.52910400       0.10274386       0.03394074
Fe       8.43679936      12.66646246       9.57194988       2.58000000       0.15883768       0.07317514      -0.21664642
Fe       8.07929886       8.00389962       7.77826359       2.60100000       0.43198875      -0.35487931      -0.38000142
Fe      16.67717449      11.55167188      12.50363545       2.84600000       0.26194020       0.49320850       0.15667179
Fe      16.18243727      13.11857446       6.93442085       2.88400000       0.16296857       0.13961915      -0.19220953
Fe      13.68267922      16.42115412      10.27262726       2.89500000      -0.01371283       0.09116736      -0.22822349
Fe      10.16892476       8.49235364       6.54296678       2.70800000      -0.02415368       0.17136766      -0.37545894
Fe       9.16388096      14.93970143      10.63264204       2.60500000       0.35930024      -0.47097339      -0.49788167
Fe      16.31149176      10.76129904       7.67369552       2.82900000       0.26740826       0.09073239      -0.32573872
Fe      13.33173579       9.04300830      12.87665628       2.59200000      -0.48056092      -0.06529076       0.00330158
Fe       6.60162614       5.45094944      10.47407648       2.87600000      -0.13309019      -0.03074552      -0.16821619
Fe       7.96972629      12.09689446       7.27103244       2.30100000      -0.28008917       0.30002709      -0.05879942
Fe       8.80856988       5.00000000      11.54885762       2.83900000      -0.27900349      -0.30246162      -0.00431857
Fe      15.65910493       9.45621960      12.81744512       2.74400000      -0.07176558      -0.07320247      -0.01511554
Fe       5.97844783      12.63205967       8.71376029       2.80800000       0.00849347       0.19953047       0.37246287
Fe      11.35634098      10.00225957      14.31946837       2.54600000       0.17716198       0.22511579      -0.28571727
Fe       9.63460901      11.29699710      13.27981645       2.39200000       0.37131222       0.21712809      -0.18505374
Fe       7.71302318       9.79164618       6.26712194       2.65500000      -0.13505950      -0.28347466      -0.18678861
Fe      16.52736448      13.11617489      10.63985823       2.83200000       0.22662048       0.09407120       0.13444239
Fe       6.71298712       9.40795927      11.41476403       2.36000000      -0.20548966      -0.23215118       0.06032457
Fe      10.94546682       5.81933841      14.79211787       2.87100000       0.02575713      -0.17851168       0.20396482
Fe      13.51741131      13.85841059      14.84907348       2.90500000       0.10623822      -0.13502099      -0.08808173
Fe      11.43255539      12.66140089      14.20288554       2.35300000       0.17142554       0.00031171       0.39743321
Fe      11.13048046       5.38119142      12.40974521       2.63900000      -0.14782860      -0.08804230       0.25703101
Fe       7.49463059      11.82849622       5.00000000       2.90100000       0.21370422       0.16456982       0.03126754
Fe       6.53012333      14.22385496      11.16029350       2.79900000      -0.14466793       0.25137905      -0.58392714
Fe      11.78766299      15.09386033      11.13305794       2.63200000       0.22330166      -0.01011211      -0.29879426
Fe       6.60716516       5.62065713      12.84581665       2.86800000       0.09665346       0.24308788       0.43169199
Fe       5.76918131      11.18391424       6.83608637       2.86000000      -0.12577744       0.13856351      -0.13188841
Fe      12.49492465       6.01755678       8.49729960       2.74400000       0.32437997      -0.13954440       0.52380442
Fe      16.45285109      10.58772508      10.18114467       2.75700000       0.11875897       0.13296259       0.00466856
Fe      13.08624859      14.59063833       8.77214704       2.39600000       0.19348840      -0.34001336       0.18172410
Fe       5.00000000       9.95602541       9.72562780       2.96800000      -0.46709114      -0.00478311       0.22396965
Fe      11.17625594       7.76857189      13.19774517       2.37200000      -0.22405780      -0.35073382       0.14654818
Fe      12.54191372      11.65942210      16.03790795       2.84300000       0.02610810      -0.20849394       0.00195857
Fe       8.69310178      10.07198487      15.18572558       2.75600000      -0.18459348       0.04119648       0.00905835
Fe      14.80409770       7.74465024      14.38705519       2.84600000      -0.00221750      -0.27998913       0.01090481
Fe       5.33565867       7.46602815      11.81474873       2.93700000       0.12508369       0.06654432      -0.14142733
Fe      10.75958057      10.95285955       9.63151474       2.13700000      -0.10392197       0.61097057      -0.25333935
Fe      13.15772666       5.09013709      10.94741052       2.88900000       0.22583939      -0.07285559       0.01711865
Fe      14.23088575      10.45076933       8.75596069       2.28900000      -0.34078862       0.03364148       0.46964989
Fe       6.86392499       8.25497696      13.73077429       2.95800000      -0.31834985      -0.06570896       0.08337789
Fe      11.05895392      15.87980422       8.63635543       2.73500000      -0.14485982       0.56506573       0.21408903
Fe       8.93020063       6.41606748      13.58425758       2.71500000       0.13329821       0.07255430      -0.33880990
Fe      16.77630912       8.17652081      10.76380999       2.91000000       0.07326215      -0.20501804       0.30928173
Fe      11.50992404      14.22275365       6.84134699       2.73000000      -0.22906294       0.37464148      -0.13897256
116
Lattice="23.06729678 0.0 0.0 0.0 21.446298770000006 0.0 0.0 0.0 22.09523919" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="9.524496446108548 1.4448798850293159 -1.8996249666813618 1.4448798850293159 14.513126771109127 2.522476290793497 -1.8996249666813618 2.522476290793497 13.053114706310023" energy=-854.6489691 stress="-0.0002713553951267343 -4.116500586999453e-05 5.412081219653758e-05 -4.116500586999453e-05 -0.000413482777990615 -7.186600934328151e-05 5.412081219653758e-05 -7.186600934328151e-05 -0.00037188665236076825" free_energy=-854.95929977 "energy_our GAP"=-858.6906678459677 "binding_energy_our GAP"=-3.9217345191583473 "energy_GAP Dragoni"=-401360.7883637723 "binding_energy_GAP Dragoni"=0.7799495595086228 "energy_EAM Mendelev"=-403.9306523842187 "binding_energy_EAM Mendelev"=-3.4821607964156787 energy_Finnis-Sinclair=-417.7682776511264 binding_energy_Finnis-Sinclair=-3.6014506694062622 pbc="T T T"
Fe      11.26623904      16.28809736      10.91649985       2.76700000      -0.21865664       0.31695703       0.24829642
Fe      14.60279021      12.68810502      10.69885096       2.33600000       0.11810822      -0.35213607      -0.46308436
Fe      15.83495828      12.57627088      12.90350714       2.58600000      -0.22666989      -0.13341536      -0.16082774
Fe       7.31535019       9.63135444      14.48264366       2.92700000      -0.55280686       0.12286167      -0.03811292
Fe      13.14456569       8.47074646       8.59929873       2.65000000      -0.29244438      -0.27913332      -0.09161002
Fe      12.29024910      12.72131104      14.73580491       2.28000000      -0.03936417       0.39759206       0.22975896
Fe      17.84935543       9.36393965      14.05760501       2.85800000      -0.11698542      -0.02636078       0.16357799
Fe      11.42809628      10.33020559      15.06020191       2.49300000       0.17747110       0.26679539      -0.58552933
Fe      13.43055234       8.81194924      13.51117894       2.68600000       0.09804616      -0.02150023      -0.33169706
Fe      15.50234156       9.02766322      15.26708319       2.73000000      -0.00350677       0.29902216       0.31208162
Fe       8.03110562       6.38144529      11.34576996       2.85200000      -0.19651006      -0.22315388      -0.05453222
Fe      13.21226125       6.16892458       7.52721478       2.89600000       0.07097906      -0.10199541      -0.22922689
Fe      10.14959809       7.49618781      11.31203567       2.29800000       0.02023853      -0.23684654       0.13621759
Fe       6.64849794       7.50731633       8.98377840       2.95600000      -0.10655647      -0.22416109       0.03189833
Fe      13.53133820      14.93516876       7.78311533       2.78400000       0.01325739       0.06034612       0.00610882
Fe       7.71493566      12.07711179      14.12705084       2.39800000      -0.28701520       0.21035819      -0.10821981
Fe      10.66646166      12.44076858      16.61588040       2.73100000       0.16941856      -0.05259968       0.19425802
Fe      13.91243553      12.46633773       8.40656442       2.47900000       0.04386162       0.37036910      -0.33069012
Fe      15.47810703      14.20924918       9.09189073       2.82400000       0.00874125       0.47740783      -0.11976406
Fe      15.30418872      14.80419691      13.80321377       2.88300000       0.10050714       0.32114908       0.01250214
Fe       7.93000595      13.73708941       9.73606449       2.38400000       0.61068274      -0.22931955      -0.48561381
Fe      13.15623285      15.78612021      12.41047425       2.76300000       0.40376094       0.26854156      -0.27461268
Fe       5.58160435      12.32475370      10.81077299       2.74300000       0.00233647       0.27679633       0.20632032
Fe      10.06336560      12.57329557      14.25297970       2.25600000      -0.03629280      -0.21416896       0.46172461
Fe      10.95505105       9.38733044       7.12622805       2.14200000       0.15303389       0.04451513      -0.13765128
Fe       8.55346936      13.47197343      15.98618997       2.86900000      -0.16648384       0.18092728       0.13724030
Fe       7.11516158      14.05870402       7.39055129       2.94900000       0.21028897       0.35367915      -0.09942483
Fe      13.89899530      16.44629877       9.82712039       2.94700000      -0.01057008      -0.03097504      -0.09689484
Fe      12.79063625       8.26024137       6.12006481       2.95200000       0.44773297       0.26988800       0.13288773
Fe       6.83421229      15.80413354      12.86998553       2.92900000       0.10888641       0.00568146      -0.20407757
Fe       9.92792404      12.22985049       9.48380151       1.57800000      -0.07404909      -0.49771062      -0.58840420
Fe       5.86797239       9.90292253      10.06874833       2.81400000      -0.31053613      -0.09589655      -0.17185545
Fe       8.84437735      15.30820809      11.56744751       2.49400000      -0.08994928       0.11191691       0.11586054
Fe       9.18005796       6.48301373       9.25853059       2.75100000      -0.23204830      -0.14020142      -0.24975738
Fe      12.98075145      13.01280312       6.19860472       2.91000000      -0.24408274       0.16746680      -0.01878534
Fe       6.23122006      14.93757542      10.40446759       2.93300000      -0.48939005       0.32209778       0.75019393
Fe      14.65956357      13.09030073      15.41973139       2.72500000       0.25879153       0.23860368      -0.04125743
Fe      10.74761427       8.44395541       9.31057110       2.31800000      -0.27937202      -0.28698000      -0.00224689
Fe      11.40098113      15.81326162       8.54414397       2.72400000       0.19429093       0.34954367      -0.05397601
Fe      12.14007451       9.61178371      11.07838953       2.12500000       0.38736419      -0.17354440      -0.17688136
Fe      11.29220411      14.17629084      12.65160063       2.63500000      -0.19915644      -0.28940850      -0.16518673
Fe      13.99293382      11.03552015      14.53562861       2.53200000       0.12979305      -0.32687187      -0.28335975
Fe      10.45445756      16.26576412      13.31478926       2.91000000       0.33971617       0.07824192      -0.01397179
Fe      10.09225315       8.27637664       5.28972751       2.88500000      -0.16165048      -0.37351796      -0.31120783
Fe      18.06729678      10.56308655       9.89271926       2.93100000       0.02439895       0.03393815       0.12202224
Fe      17.40168426       8.87303613      11.56841568       2.70400000      -0.01170806      -0.17658492      -0.07435614
Fe      11.74314189      13.38531933       8.41743524       2.41300000       0.41769951      -0.55060285      -0.16018247
Fe      14.36329123       6.58593097       9.67947858       2.64700000       0.00476432      -0.05145379      -0.10416308
Fe      16.18974113      11.65883926       8.78700191       2.74200000      -0.09613743       0.02808830      -0.06919296
Fe      11.68859548      11.28452766      12.83967940       2.26700000      -0.40989816       0.01357574       0.61989829
Fe      16.32880398       6.79045928      11.01140106       2.86900000       0.36828939       0.00337711      -0.12415786
Fe       6.30684646       8.04586909      11.59461995       2.85700000      -0.00287037       0.15659562      -0.06738390
Fe       6.04233470      12.24034933       8.46685978       2.78600000      -0.45774782      -0.50370827       0.30416166
Fe      11.98806587       6.33275725      13.16663731       2.67000000       0.33982891       0.09543881       0.29848199
Fe       8.95795440      12.92486706       5.61318701       2.99000000      -0.35594467       0.05970798       0.08080421
Fe      16.67499542      11.40313456      14.80037295       2.80500000      -0.03431092      -0.07309751       0.46152245
Fe      13.58040027      13.33122026      12.81032793       2.54000000      -0.13489855       0.05655427      -0.22545457
Fe      10.73281400       9.70013859      17.09523919       2.89900000       0.15513695      -0.10928216       0.13135982
Fe      11.24707417      14.70152218       6.32347538       2.93000000       0.16844279      -0.34515899      -0.09890824
Fe      11.13531304      10.43806888       5.00000000       2.96900000       0.17289127       0.09009752       0.09710667
Fe      14.36136620       6.44576873      12.48322921       2.61300000      -0.01686803      -0.18427902      -0.20953081
Fe      13.83116162      10.93936469      12.09450950       2.09200000       0.35158934      -0.00150722      -0.17029494
Fe       6.99751363       9.84008351       7.92899457       2.71500000       0.05370434       0.12478182       0.12959708
Fe      10.65706893       5.21942489      11.42779806       2.88200000      -0.21554014       0.18756894       0.00791146
Fe      15.72261403      10.00492238      13.10093358       2.26700000       0.25845328      -0.12354007       0.59271994
Fe      16.17508919       7.71622204      13.33725999       2.68400000      -0.29840035      -0.50068781      -0.06995694
Fe       7.24846716      13.41246978      12.12436551       2.45800000      -0.45719295      -0.26735195      -0.17008998
Fe       8.75835813       8.13139493       7.49943295       2.69400000      -0.11032550      -0.16366713       0.02680400
Fe       9.63275199       6.66339726      13.57510197       2.85000000       0.10001119      -0.57795475       0.05047171
Fe      12.05124324      12.23067230      10.75925580       2.43700000       0.19675000       0.36690641      -0.14680446
Fe       9.87526937      10.22770071      11.09990925       2.54100000      -0.25924769      -0.31963588       0.01925486
Fe      12.55856904       7.38997299      11.14148191       2.29200000      -0.16146375       0.00161638       0.13387894
Fe      11.74273546       7.66849208      15.19320541       2.72500000      -0.33991766       0.05957708       0.25312170
Fe      10.42795453      14.22162608      10.24262210       2.04400000       0.29766293       0.33400143       0.16770376
Fe      11.02406480       8.74381640      13.11279137       2.45300000      -0.19953724      -0.01632714      -0.19011786
Fe      11.64868618       6.14632913       9.35528801       2.57400000       0.46741954      -0.17757482      -0.05837774
Fe      12.70179805      13.95695055      16.80677961       2.91000000      -0.01332863       0.04276458      -0.00878545
Fe      12.92315632      10.73584063       6.87806001       2.54400000      -0.02026540      -0.15659873       0.07705196
Fe       9.33328457      10.17131316       8.61523497       1.87800000       0.11169219       0.54267976      -0.44364399
Fe      17.89351428      11.16104834      12.41470703       2.86600000       0.13242934       0.24001656       0.14901781
Fe      14.07296404       7.00072929      14.87925614       2.84400000      -0.18034132      -0.06956936       0.17391750
Fe      13.05178449      15.01471589      14.64257689       2.65000000      -0.06786560       0.33772352       0.10666472
Fe      13.99157279      10.44859969       9.62708325       2.36000000       0.11698793       0.45034065      -0.11340606
Fe       9.42129507      10.47829565      13.48749568       2.35500000      -0.27532776       0.07294840      -0.27599911
Fe      12.90683450      11.53392622      16.80120042       2.66400000      -0.04104695       0.07558493       0.21711620
Fe      13.04884487       5.00000000      11.04864960       2.88200000      -0.19615338      -0.19234876       0.10022366
Fe      15.17197981       7.58208468       7.53704653       2.88100000      -0.15634101      -0.17687797      -0.32952403
Fe       7.21493780      10.53622608      12.09524289       2.50700000      -0.11335052      -0.03845261       0.56402549
Fe       8.33514992      12.06704791       7.75130715       2.11900000      -0.39564367       0.14516052      -0.16776970
Fe      15.21866328      11.01193885      16.69861320       2.84900000       0.02715364      -0.14572250       0.02268785
Fe       9.47845640       8.59619747      15.08488500       2.69800000      -0.03431022      -0.08682450       0.30404186
Fe       8.75024171      14.54226420      13.79229085       2.48500000      -0.14352169      -0.04080188      -0.04015004
Fe      12.96405418      14.47225461      10.28833751       2.48000000      -0.25058251      -0.45149747       0.45880444
Fe      14.66645081       8.61214223      11.25435661       2.53800000      -0.19835540       0.29841672       0.25381721
Fe       5.00000000      14.23888702      12.50907898       2.84800000       0.14076666      -0.10100770      -0.20646628
Fe      10.67389575      11.95094003       6.80187161       2.57100000       0.09598249      -0.10320397       0.25378574
Fe       6.69432669      11.58073652       6.20522463       2.90300000      -0.07607608       0.32385662      -0.35544507
Fe      11.69549096      10.70674141       8.96534886       2.18700000       0.10699018       0.39844870       0.01390664
Fe       9.52086790      14.23162925       7.78105400       2.42200000       0.00683833      -0.36363528      -0.05944484
Fe       8.94659709      10.89815658      15.88664048       2.70000000       0.02945391       0.02907288       0.24705305
Fe       6.41287307      14.05485943      14.47347638       2.87700000      -0.13553243      -0.15194193       0.06980590
Fe      10.96578899       7.01333933       7.21728659       2.70400000       0.04064019      -0.37117970       0.14581663
Fe       8.79471734      10.26657868       6.03645387       2.80800000       0.12967114       0.10667649       0.13038544
Fe       8.36844129       8.46907151      12.69857341       2.36900000       0.41069713       0.03091728       0.12949925
Fe      17.05100791      12.93802702      10.74924137       2.90500000       0.16873455       0.16314482      -0.14449348
Fe      15.98093045      10.73257276      10.96147001       2.20500000       0.23934191       0.51706311      -0.18416975
Fe      15.05522186       9.99693935       7.38400987       2.80000000       0.09777492      -0.31158890       0.13239532
Fe      10.76816257      14.67117845      15.26884608       2.75500000      -0.17831606       0.04777771       0.18828331
Fe       8.14429174       8.66624647      10.11810362       2.43300000       0.35636969       0.75469688       0.10841060
Fe       7.75709400      11.35038913      10.05746234       2.25600000       0.09037821      -0.23214301      -0.29605122
Fe      13.25510193       9.23204299      16.22716630       2.74700000       0.34949924      -0.29804213      -0.02020925
Fe      16.06332806       8.84889135       9.35518381       2.68800000      -0.01650582      -0.10886343      -0.39817214
Fe       9.40812843      12.56078661      11.91108560       2.50600000       0.26529701      -0.12596777      -0.16797317
Fe       5.46823266      11.91234946      13.18749289       2.91500000       0.30146361       0.06475747       0.06747469
Fe      15.26895519      14.89745876      11.38923049       2.75700000      -0.00385797      -0.04890446       0.35569552
Fe       9.05246153      15.99983957       9.28236949       2.90500000      -0.26968340       0.26285214       0.13350642
117
Lattice="23.530360360000003 0.0 0.0 0.0 22.646786020000008 0.0 0.0 0.0 20.940630219999996" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="11.232276535780853 4.672155955835806 -3.79707569404777 4.672155955835806 14.335986451410559 -1.7351537036564364 -3.79707569404777 -1.7351537036564364 18.195645329625812" energy=-862.4281954 stress="-0.0003238562922862493 -0.00013471063501864828 0.00010947975255837663 -0.00013471063501864828 -0.00041334447238989446 5.002907854190055e-05 0.00010947975255837663 5.002907854190055e-05 -0.0005246286639610914" free_energy=-862.74901145 "energy_our GAP"=-866.0207749514746 "binding_energy_our GAP"=-3.92111572726274 "energy_GAP Dragoni"=-404820.2226097364 "binding_energy_GAP Dragoni"=0.7848431516054006 "energy_EAM Mendelev"=-408.0567717266783 "binding_energy_EAM Mendelev"=-3.487664715612635 energy_Finnis-Sinclair=-422.5137700687444 binding_energy_Finnis-Sinclair=-3.6112288040063625 pbc="T T T"
Fe      12.60517891      12.87655916      11.12546849       2.27100000      -0.40756743      -0.10441230       0.17338443
Fe      14.93754003      13.29186650      11.87786769       2.30100000      -0.20200687       0.11254932       0.11398729
Fe      13.27321555      15.22151139      11.46761404       2.33000000      -0.04851544       0.73301490       0.38472795
Fe      11.70115180       7.36788595       5.98614768       2.86700000       0.28338720      -0.16019248       0.09090130
Fe       6.72818104       7.04956933       9.47381625       2.82200000      -0.08831221      -0.43907037       0.11637286
Fe      12.57448305       9.71203022       5.81103370       2.70900000      -0.26722696       0.14691491      -0.64307257
Fe       9.62417937      10.87084924      13.18020525       2.44200000       0.14572576       0.01061347      -0.23311796
Fe       8.98053304       5.61006124      10.01126437       2.83500000       0.15224739      -0.19494042      -0.06009168
Fe       7.85074718      15.27578154       8.64403779       2.71900000       0.23441533       0.24815471      -0.00637450
Fe      12.13323645       9.81674464      13.96661719       2.39800000      -0.43399447       0.31137525      -0.94353721
Fe      13.42161154      11.73961025      13.00578044       2.27600000       0.07993853      -0.27310129      -0.37415531
Fe      16.40991655      11.85665518      10.12801010       2.44500000      -0.94586244      -0.05130447       0.19638938
Fe      10.96986405      11.31322554       7.23400714       2.37700000       0.19307034      -0.31451951       0.12176897
Fe      13.15622960      11.92200270      15.37416401       2.71200000      -0.32157637       0.22952801       0.22835187
Fe      16.59845058      13.63042590       8.32451167       2.85700000       0.15719313       0.40190976       0.02714497
Fe      12.34838679      16.01937757       7.13321560       2.92200000       0.22079546       0.06822959      -0.02902377
Fe      15.37409967      16.08646347      11.21366084       2.82900000      -0.09977378       0.01779014       0.05821808
Fe      11.74563603      10.37262594      11.62685447       2.40700000       0.14936011       0.09074650       0.60529427
Fe      13.29793074      14.20676817       5.26523724       2.94600000      -0.16411056       0.03089064      -0.23677496
Fe      13.15441682      12.07685495       6.25173511       2.40400000      -0.02054478       0.37834213      -0.12417821
Fe      18.53036036      12.32382603       9.84415052       2.94900000       0.06053806      -0.01377628       0.04304320
Fe       9.90279731      13.31998051       8.44173494       2.51100000      -0.49031763      -0.23750443       0.09622869
Fe      13.16788936       5.82351526      13.06932897       2.92300000      -0.01676493      -0.21428966       0.05576197
Fe       8.41983406       7.42833878      11.33113950       2.46600000       0.30605009       0.08655549       0.03465639
Fe       6.15011991      11.74875123       9.83981937       2.38200000       0.03561686      -0.24521250      -0.03041622
Fe      17.74968592       9.87243272       9.36268589       2.86200000       0.30294286      -0.04839145      -0.06664995
Fe      14.90910447       7.32265063      11.96978693       2.69900000       0.17414390      -0.53970091      -0.45161161
Fe       6.13044600       8.11379841      11.57029404       2.87700000      -0.31423235       0.03276896      -0.05102157
Fe       8.78611444      17.08017418      10.10106642       2.88400000       0.00163222       0.28517981      -0.19796973
Fe      11.09596663      14.47834296      12.04973527       2.26000000       0.33065146       0.02613144      -0.42672389
Fe      15.32026064       7.47539064       9.15169999       2.91400000      -0.07308500      -0.28285885       0.13121596
Fe      16.90330687      14.25062171      10.71257172       2.71200000       0.24017089      -0.14353951      -0.24800817
Fe       9.93469469       8.89158660      14.84841725       2.66700000      -0.22148665       0.07358832       0.37354089
Fe       8.94858324       7.00140436      13.63945329       2.95400000      -0.09952829      -0.17874004       0.16276126
Fe      11.04168557      11.96929783       5.00000000       2.93100000       0.18724795       0.28953401      -0.19538969
Fe      15.31596395      12.64922122      14.32069317       2.59200000      -0.06651640       0.21588444      -0.10036224
Fe       8.18798041      10.45279104      15.08093913       2.85900000       0.03358506       0.30024263       0.56156421
Fe      11.01924492       7.57221267      10.13040342       2.64000000      -0.04384027       0.04997043       0.06946464
Fe      13.58742437      16.35556257       9.31850085       2.84500000       0.10578903      -0.09067281      -0.04900164
Fe       7.96121496      13.35741429      10.13796057       2.22400000      -0.18878890      -0.12839875      -0.20469402
Fe       5.89466973      10.51304782      11.94466359       2.88000000      -0.48217571       0.08166343      -0.19531711
Fe       7.68530487      14.88924475      13.79018280       2.91900000      -0.42494805       0.27492763       0.35872927
Fe      13.23260668       6.18865025      10.63891080       2.64100000      -0.07085345      -0.15880196      -0.26075947
Fe      15.40058234       9.84623262       8.72686951       2.21300000       0.10707144       0.03574252       0.18346135
Fe      15.03040070      10.41598416       6.21653459       2.78200000       0.03734629       0.06974617       0.17110470
Fe       8.01901318       5.91047529       7.69627711       2.87500000      -0.21836192       0.03066823      -0.12957472
Fe       8.98909633       7.79502847       8.94159876       2.31800000      -0.00167593      -0.16663644      -0.21918543
Fe      10.39783925       6.08808703       7.97274312       2.64700000       0.50435982       0.17714227      -0.12558997
Fe      11.89906619      14.69890225       9.39792853       2.40400000       0.18507830       0.29040326      -0.04672778
Fe      13.99317974      16.47798353      13.55824905       2.81200000       0.43416335       0.03187929       0.17277063
Fe       7.32021758      15.43349375      11.21666730       2.78400000      -0.16916072      -0.07828887       0.18225216
Fe      11.20192771      12.49918583      13.54541323       2.48100000       0.22043161       0.00616296      -0.35924246
Fe       8.57255295      11.42207586       9.00981941       2.33700000       0.69126187       0.10280981       0.13186973
Fe       5.15642729       9.57267162       9.20654408       2.98400000       0.16348544       0.09356429       0.04784254
Fe      17.10041551      10.97045469      14.27563631       2.88600000       0.27056655      -0.07557190       0.09902964
Fe       9.53575227       9.59667937      10.57541657       2.19500000       0.13698383       0.56916452       0.15043086
Fe      15.66360269      11.08382812      12.37622152       2.19200000       0.14371605       0.07524301       0.40511567
Fe      13.15160381      10.36165148       8.02322709       2.22700000      -0.01095648       0.33539080       0.10349633
Fe      13.27480957      17.64678602      11.50462897       2.87600000       0.33380493       0.01858981      -0.16789495
Fe      10.29112388      14.95001216      14.22098804       2.59800000      -0.04153554      -0.23822709       0.32097987
Fe      11.56575622      13.63587747      15.71162526       2.80800000       0.07852405      -0.09139728       0.54555361
Fe      14.00897537      11.12379913      10.36648896       2.54100000       0.04270119       0.08436456       0.01026739
Fe      10.22656447       9.70347217       5.50403436       2.66700000       0.16107022      -0.34061645      -0.26444004
Fe       9.61819125      14.86979528      10.35022244       2.16500000       0.02163245       0.31463544      -0.05503179
Fe       8.85453466      11.90309513       6.35171604       2.67100000       0.04459530       0.14291179       0.04345309
Fe      12.49565570       7.93064098      12.06905335       2.23600000      -0.44739320      -0.23555305       0.50126676
Fe      10.76751512       6.13491647      12.06353837       2.77100000      -0.09150125      -0.31529576      -0.09759613
Fe      14.24091639      14.42895773      15.62881955       2.86900000      -0.05764695       0.10546794      -0.05870167
Fe      17.31977517      12.77300084      12.52524720       2.78200000       0.17880808       0.32676312       0.18375609
Fe      12.71983498       6.67221326       8.30330217       2.74100000       0.03130966      -0.32714349       0.31022543
Fe      13.36456406       8.66040618       9.86824999       2.66200000      -0.11941258       0.12592762      -0.11230528
Fe       7.82838711       9.26608402      12.93205172       2.70600000       0.20515479       0.00619082      -0.18451181
Fe       7.22494483      13.10905688       7.75512226       2.54400000       0.08039521       0.14785804       0.16343174
Fe       6.70870323      10.70607148       7.57414048       2.56900000       0.19418205      -0.21273516       0.00031060
Fe       6.21993514      13.30307967      11.82292980       2.85600000      -0.06951857      -0.13774119       0.22613368
Fe       5.76586028      14.21022637       9.48062663       2.89200000      -0.24829713      -0.05997222       0.08117088
Fe       7.08515646       8.27919200       7.43440211       2.77600000      -0.22393257      -0.03429277       0.00368369
Fe      11.65933462      16.60736907      13.06277628       2.69600000       0.52116072       0.08674220       0.06569729
Fe       7.84747143       9.76313266       5.59129433       2.88900000      -0.33807297      -0.21570907      -0.17590344
Fe      15.99164033       9.19149652      10.87933967       2.47500000      -0.16751652       0.24767186       0.05176979
Fe      10.29754626      12.37565307      10.79210571       2.55300000      -0.23801211      -0.09298203       0.23184394
Fe       9.10840342       9.73486298       7.65065121       2.28800000      -0.27953649      -0.04884457       0.38570538
Fe      15.48230553      12.82465462       6.05754002       2.89300000       0.28611118       0.31655943      -0.17775392
Fe      16.28751880       8.89558214      13.32564193       2.82100000       0.34125631      -0.16400017      -0.11391483
Fe      13.99982605       9.53714003      12.31073747       2.21000000       0.45389968      -0.02227000      -0.39816616
Fe       8.92407968      14.41068781       6.52664571       2.89400000      -0.00059297       0.29075067      -0.38633492
Fe       9.10365079      12.84959441      14.85058810       2.78100000       0.11235852      -0.22461480       0.09510357
Fe       7.18657977      11.96460538      13.54566138       2.70200000       0.16887638      -0.25386634       0.40037246
Fe      12.48999150      12.67272257       8.66417108       2.38500000      -0.03078269      -0.88367829      -0.03667789
Fe      11.27970790      10.57246179       9.45618357       2.29100000      -0.15727651       0.36790366      -0.57777594
Fe      12.64832023       9.07632023      15.94063022       2.90600000       0.18346326      -0.13887892       0.52567621
Fe      11.32610879       8.64719834       7.85352639       2.53100000       0.15046484       0.14765142       0.24834195
Fe      10.16159572      15.86712507       8.18032004       2.73500000      -0.13027730       0.25875288      -0.30043895
Fe      14.67531637      10.22088538      14.61704629       2.69400000       0.06349253      -0.03620093       0.22299894
Fe      12.37563379      15.94321875      15.31961974       2.82600000      -0.07335244      -0.25911052       0.15000810
Fe      10.27577837       8.57887591      12.51292710       2.25600000       0.29039109      -0.02007415       0.23746422
Fe      11.58680573       7.25441515      14.23261173       2.78700000      -0.16261358      -0.11322374       0.26723427
Fe      10.80177053      11.05832657      15.55914618       2.79000000      -0.50005515       0.31918516       0.08248845
Fe      15.75334358      14.85264270      13.36886068       2.81200000       0.00733964       0.16797532       0.02022104
Fe      14.78683357      12.09821345       8.18209035       2.25300000       0.05038198      -0.05689333      -0.19705932
Fe       8.06004272      11.33955884      11.42331513       2.32300000      -0.33375773       0.19747733       0.03696569
Fe      11.32402419      13.89361263       6.60951133       2.60800000       0.46934773      -0.18260999       0.29552853
Fe      16.68543995       8.92657564       7.11492140       2.89500000       0.18174574      -0.35048932      -0.08660028
Fe       8.83203059      13.54737023      12.48343542       2.45200000       0.60944474      -0.66800085      -0.33551092
Fe       9.31609361      16.21693965      12.37158100       2.72100000      -0.34416642       0.04339170      -0.05777277
Fe      14.08019274       8.35928317       7.23087561       2.67700000      -0.19075565      -0.60525593      -0.15504332
Fe      17.91946149      10.52823927      11.79788577       2.88500000       0.13815500      -0.00191301      -0.18747208
Fe       5.00000000      12.35553567       7.96846495       2.88100000      -0.46992817      -0.02746379      -0.17155826
Fe       9.29784643       7.63500797       6.42072656       2.69900000      -0.18858753       0.05101219      -0.27091064
Fe      13.04556119      14.15516389      13.67432601       2.58300000      -0.22563124      -0.12062149      -0.30359295
Fe      11.22194625      16.75260650      10.59325923       2.77200000       0.07418028      -0.29651718      -0.16838197
Fe      14.01284977       7.90630334      14.15032832       2.71200000      -0.29206324       0.01286508       0.36014423
Fe      14.58767819      13.97368003       9.73795195       2.45000000      -0.08177124       0.23704648      -0.27917981
Fe       7.30487336       9.42277398       9.91807968       2.39800000      -0.30573809       0.13018672      -0.07747419
Fe      17.04937233      11.35875071       7.58107296       2.81900000       0.26113324       0.09557175      -0.13040674
Fe      11.31534409       5.00000000       9.95131965       2.83600000       0.09059197       0.09901842      -0.17997392
Fe      13.99762982      14.32983914       7.46724978       2.61900000      -0.41302915       0.25922365      -0.00172163
118
Lattice="22.416666510000002 0.0 0.0 0.0 21.777326829999996 0.0 0.0 0.0 21.60269172" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="20.10414669737726 -1.226125942770405 -4.182010041034227 -1.226125942770405 14.465835192493316 0.3572526433370251 -4.182010041034227 0.3572526433370251 19.189971399205614" energy=-869.42805005 stress="-0.0005621321009854046 3.428371085116261e-05 0.00011693319423576 3.428371085116261e-05 -0.00040447925752181845 -9.989142140901224e-06 0.00011693319423576 -9.989142140901224e-06 -0.0005365708429640818" free_energy=-869.77788671 "energy_our GAP"=-873.4754128330421 "binding_energy_our GAP"=-3.9215627689252006 "energy_GAP Dragoni"=-408280.13754398527 "binding_energy_GAP Dragoni"=0.7855801719310875 "energy_EAM Mendelev"=-411.0810674071984 "binding_energy_EAM Mendelev"=-3.4837378593830373 energy_Finnis-Sinclair=-425.8451815676242 binding_energy_Finnis-Sinclair=-3.6088574709120693 pbc="T T T"
Fe      10.58022402       8.57214281       7.69186516       2.70700000       0.19948879       0.15204929       0.23018503
Fe      14.61256751       7.27533379      12.12552186       2.10800000      -0.03292642       0.28582271      -0.00109494
Fe       9.98738404      12.65993417       9.13861457       2.41000000       0.15743596       0.07109101      -0.19795831
Fe      12.05392581      13.96573467      10.75832506       2.41000000      -0.28742816       0.01599462       0.49539976
Fe       8.15860806       9.58402157       7.81360021       2.24600000      -0.60064168      -0.04527465      -0.56505178
Fe      13.53164720      13.81048158      12.75578084       2.18400000       0.45383525       0.52301940      -0.03665260
Fe       6.76678343       8.85682689       5.96963857       2.88200000      -0.00355706       0.13048424      -0.10566911
Fe       7.72856038      12.42904966      10.98456593       2.53600000      -0.19658892      -0.05031615       0.24405041
Fe       9.57384402      11.27874214       7.14085429       2.31200000      -0.10975067       0.04675840      -0.22443811
Fe      10.20390203      12.55327005      16.01949734       2.81200000      -0.11213544       0.01695025       0.10570970
Fe      13.01634146      16.12975381      12.30088824       2.68000000       0.00651464       0.11347794      -0.21285335
Fe      13.90642060      11.64962948       8.25784273       2.36000000      -0.02759572       0.09392276      -0.20002328
Fe      12.76134221      13.37159922      16.60269172       2.90800000       0.05985248       0.02752881       0.42225222
Fe      12.72626991       5.63421935      12.86623982       2.63500000       0.04333360       0.06019749      -0.04662973
Fe      16.57160182       7.32541586      13.40437140       2.88400000       0.17900734       0.16830612       0.01461579
Fe       5.14440120      13.14678038      11.85817053       2.83500000       0.11796479       0.04955581       0.06668991
Fe      11.72259220      10.98754249       7.63154522       2.48400000       0.71952424      -0.07273088       0.34055772
Fe      10.08641185      11.87266125      11.45650022       1.79300000      -0.25288967       0.11514077       0.49266043
Fe       7.36205583      14.58873947      12.02262350       2.66100000      -0.06752496      -0.02559961       0.04961746
Fe      12.21011201      12.71306781      14.61333107       2.36700000      -0.35759556      -0.34871109      -0.85484914
Fe      15.88036448      13.40788102      12.32390923       2.83100000       0.32659167      -0.16835145       0.23402892
Fe       6.32881068       7.98196377       8.26334076       2.73600000      -0.19802807      -0.04103330       0.17397902
Fe      12.24347044      13.35354725       8.60445916       2.17300000       0.20711946       0.17026782      -0.42310490
Fe      14.31788977      11.64932389      13.08339723       2.21600000       0.00382859       0.23528894       0.19193000
Fe      12.63184928      15.22886355       7.20779880       2.86800000      -0.29869425      -0.05889927       0.18805665
Fe      14.50898762       6.79009483      14.51887089       2.79000000       0.14898834      -0.14279631       0.23913546
Fe      16.17130534      11.04286900      11.63367990       2.58500000      -0.14868511       0.10591309      -0.07247052
Fe       5.77467299      10.79660386      11.93751927       2.60100000      -0.10436889       0.50944944       0.07355888
Fe       7.17652158      11.27262804       6.28413815       2.67100000       0.10728492      -0.03788108      -0.32348252
Fe      12.79448125       8.10953568      13.40162467       1.88500000      -0.07844238      -0.05124981       0.16457705
Fe      14.90762102      10.17495612       9.65369381       2.29200000      -0.06766856      -0.07905919       0.14979085
Fe      13.55044245       8.74810228      15.62538503       2.76300000      -0.04841941      -0.04753576       0.21166133
Fe       7.99935568       6.68832776      13.03234632       2.84300000       0.00855882      -0.31213001       0.28458851
Fe      12.30264424       6.80489582       8.87437590       2.41400000      -0.07659281       0.47262592       0.26433258
Fe      12.98343468      15.18445793      14.78957992       2.76000000       0.04216454       0.01492144      -0.07519240
Fe       9.00332008      12.20243876       5.00000000       2.89400000       0.15537607       0.00989115       0.03961893
Fe       8.03731501      14.22429537       9.23921185       2.50800000      -0.08896009       0.36441240      -0.00466261
Fe      14.46387057      14.15519015       8.48157864       2.72100000       0.08415367      -0.08471719      -0.04899324
Fe       9.67452864      10.23270313       9.71852901       2.59700000       0.00149556      -0.00800426      -0.19957951
Fe      11.95236231       9.32032093       5.76445086       2.69400000      -0.36322020      -0.46397699      -0.13527651
Fe      11.30966416      14.46790578      12.96156057       2.37500000      -0.25615463      -0.04019624       0.08868620
Fe      14.57310511      14.96888307      10.85175247       2.78100000       0.11044231      -0.12802197      -0.16087811
Fe       8.24560013      10.68920247      12.53481454       2.48300000       0.02324286      -0.15624389       0.32782287
Fe       5.58093390      11.88951641       9.80157557       2.61100000      -0.20410183      -0.20218880       0.05635995
Fe       5.76520955      10.32338837       7.99069004       2.76800000      -0.16939784      -0.03881000      -0.13068828
Fe      13.14451674      12.99528030       6.35161260       2.66700000       0.12144164       0.02559844      -0.04143659
Fe      10.58365276      14.78618970      15.18877305       2.72600000      -0.18702356      -0.07200640       0.14029237
Fe      10.29316751       7.48006042       5.51622112       2.84600000       0.21233519      -0.02844048      -0.09203834
Fe      15.09976501      15.45360940      13.47611085       2.88300000       0.00162670       0.10042639      -0.12302000
Fe       9.33904115      13.10058005      13.42454111       2.48300000      -0.01668005      -0.10311552      -0.19305332
Fe      13.73270335       5.53192737      10.49746336       2.80000000       0.06139426      -0.25886333      -0.27856082
Fe      16.09661129       9.07734990      15.47699620       2.93000000      -0.01023373      -0.09859845       0.06727706
Fe       8.18091816      11.54703656      15.10110406       2.64900000      -0.19621742      -0.02796469       0.04188810
Fe       8.62543070       8.87759333      14.15682252       2.62000000       0.11693024       0.29408993      -0.22687182
Fe      12.04813656      11.98539501      12.36532453       1.54600000       0.44294840      -0.07084662      -0.50941941
Fe      12.38659785       7.55481854      11.29505633       1.74500000       0.55015952      -0.06634968      -0.55321657
Fe       6.87919730      12.60862510      13.35769200       2.61900000      -0.20739476      -0.22651944       0.33604430
Fe      10.31970671       5.00000000      13.23024525       2.93800000      -0.17942837      -0.17155500      -0.01046434
Fe      15.03653431       9.31894827      13.55637898       2.41800000      -0.27483194       0.31021549      -0.47841337
Fe      12.02545762       6.46948963      14.98191024       2.83400000      -0.10379047      -0.43204867       0.23092406
Fe       6.04452508      13.03385285       7.63999190       2.90800000      -0.20954342       0.16826309       0.31389525
Fe      10.24521555      10.92704418      14.10128117       2.53800000       0.53431185       0.04273789      -0.20586763
Fe      15.10430060       5.12813066      12.53412908       2.89500000       0.13659585      -0.23613759       0.23212502
Fe      10.40659288      15.04866532       8.87073363       2.81300000      -0.00360904       0.37785297      -0.04304002
Fe       6.49662651      10.14294395      14.24242206       2.84200000      -0.29699298       0.26040512       0.19892922
Fe      17.32495377      10.22592709       9.55058276       2.89800000       0.25496576       0.02985925      -0.14967906
Fe      14.23440002      11.11578463      15.50772058       2.73500000       0.18003962      -0.05326208       0.26179243
Fe       9.56514828       6.79881655      15.01220368       2.89200000      -0.12278479      -0.34855155       0.05314092
Fe       9.99620548       6.16788503       8.50365998       2.84000000      -0.01400373      -0.46995166      -0.34629617
Fe      15.51603568      12.75144526       6.76307992       2.89900000       0.14049349      -0.11408466       0.05730930
Fe      12.59574667      10.29786755      13.86424974       1.98100000       0.13996739       0.17665160       0.44941054
Fe       9.23737670      15.72879599      13.11369654       2.71800000      -0.22040308       0.04998561      -0.04857844
Fe       5.00000000       9.11098957      10.12753189       2.89300000      -0.09108982       0.03651575       0.08430289
Fe      15.87603475      10.42094488       7.39940053       2.74800000       0.06592736      -0.10719440       0.05236347
Fe      13.62539713       8.99940251       7.69723480       2.46300000      -0.79376525       0.25670942       0.65141902
Fe      11.90631525      10.76244658      16.14457603       2.77300000      -0.32200723      -0.04015153       0.51402714
Fe      10.92041832       9.60264092      12.10309256       2.68400000       0.10379561      -0.06830485      -0.15950014
Fe      12.64283525      15.88499737       9.56730099       2.74900000       0.30560747       0.11398621      -0.35798847
Fe       8.89968971       6.03854694      10.90641625       2.73100000       0.13521492      -0.10862307      -0.16834864
Fe      10.49189120       7.19327704      12.83758880       2.46900000       0.00158683       0.39830779      -0.05856958
Fe       7.18105354       9.82711204      10.17212355       2.55500000       0.14659161       0.08723715       0.12667659
Fe      16.32700460      11.48447811      14.26855602       2.83400000       0.39696035      -0.09896301      -0.07002258
Fe      17.41666651       9.61238824      13.16188833       2.87300000       0.15653517      -0.08206133       0.14113679
Fe      13.92080067      10.71932073       5.94277537       2.77000000      -0.15519502       0.25328161      -0.29922368
Fe       8.34865184      13.43074278       6.99913413       2.67500000       0.01840435       0.48657149      -0.17975315
Fe      10.72912847      13.47159182       6.73856092       2.67800000      -0.10492038       0.09929011      -0.13059558
Fe      10.50331727       7.83684953      10.24887161       1.81000000       0.33337454      -0.35532248       0.06324659
Fe      12.01626933      11.44735453      10.08233874       1.97800000       0.20497771       0.58319934       0.30856680
Fe       6.53242197       8.59258774      12.49389161       2.65100000      -0.20231887       0.02941335       0.02877598
Fe       8.56491119       7.95268165       9.26277943       2.07600000      -0.51689385      -0.63201074       0.09470703
Fe      11.23519610       5.46853145      10.84926614       2.76300000      -0.16335941      -0.22300781      -0.12359752
Fe      14.16304069      12.49875512      10.66391716       2.58200000      -0.10312722      -0.03170207       0.08357364
Fe       5.89460813      14.35188752      10.03881969       2.83300000       0.02038400      -0.06082036      -0.12101226
Fe       8.50472126      16.21039079      10.56447582       2.89200000       0.00481437       0.01681112      -0.12631804
Fe       7.51528407       5.82262899       8.72525750       2.90400000       0.12788394      -0.18428426      -0.01119382
Fe      14.70600766       8.18311856       5.99065742       2.90600000       0.38586152      -0.01133779      -0.22832760
Fe       7.75965497      11.77900075       8.69966687       2.39500000      -0.30053107      -0.21530121      -0.01192244
Fe      12.50844712       7.10200252       6.55131273       2.78300000       0.15555279      -0.17913146      -0.10404849
Fe      14.75216787      13.40927027      14.82025758       2.75200000       0.09561110       0.18433624       0.18198613
Fe      16.08501037      12.33248690       9.24931924       2.83100000       0.27776473       0.11164190      -0.04700740
Fe      12.11629610       9.36829971       9.55151554       2.09500000       0.52667673      -0.73835473      -0.01102679
Fe      14.19842508       7.97204291       9.86537082       2.17300000       0.01719492       0.01837518       0.18019016
Fe       9.52443651       9.92512975      16.22893110       2.92900000       0.02002846      -0.03427172       0.31995481
Fe      13.58838958       9.83027045      11.57932389       2.61400000      -0.04226586      -0.18572438       0.27307106
Fe      10.81814684      16.27253914      11.24289490       2.71000000       0.18278349       0.10069472       0.14028466
Fe       8.38683948       7.28462290       6.89555130       2.67500000       0.01593389       0.11012527      -0.11669036
Fe      16.16514066       8.28538897       8.50504886       2.79500000       0.10681721      -0.08652187       0.08159373
Fe       9.15457612       9.57814006       5.55145292       2.77600000       0.12462279      -0.06273438      -0.35531127
Fe       9.60379449      14.14821735      11.11713107       2.33000000      -0.16509560       0.33135882       0.16495506
Fe      15.98716429       6.40251988      10.30928793       2.89500000       0.18882367      -0.13498329      -0.13341737
Fe      11.34344487      11.59745076       5.32247218       2.78300000       0.03266209      -0.06646731      -0.49607267
Fe      11.06411285       8.67772128      14.91686888       2.40100000      -0.17213362       0.48004254      -0.02981156
Fe      11.31601557      16.77732683      13.85565179       2.88200000      -0.14079484      -0.06050593      -0.03269451
Fe      16.29931500       8.70374246      11.16895075       2.57200000      -0.17274781       0.12250621      -0.15215060
Fe      14.56923726       6.50376834       8.05234332       2.86700000      -0.02291415      -0.20140699      -0.50020865
Fe       6.71020403       7.19366790      10.58768500       2.76400000      -0.31844903       0.07337708       0.38600570
Fe       8.74000085       8.51340173      11.63219071       2.39600000      -0.16297710       0.00370143      -0.15336383
Fe       8.14409503      14.34651964      14.88571290       2.87300000      -0.05691360      -0.13542764       0.08795039
119
Lattice="22.691606739999997 0.0 0.0 0.0 22.29473033 0.0 0.0 0.0 22.00167763" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="11.297909542949444 -1.1476611660875513 0.27255656989410887 -1.1476611660875513 11.427392781754529 0.3324899826812822 0.27255656989410887 0.3324899826812822 11.342178635963487" energy=-876.91099289 stress="-0.000320754842711034 3.258283095775904e-05 -7.738054493523664e-06 3.258283095775904e-05 -0.0003244309542729785 -9.439602228403707e-06 -7.738054493523664e-06 -9.439602228403707e-06 -0.00032201167043767665" free_energy=-877.23080783 "energy_our GAP"=-880.3614342446047 "binding_energy_our GAP"=-3.9172240076185023 "energy_GAP Dragoni"=-411742.12734717125 "binding_energy_GAP Dragoni"=0.7688689319397781 "energy_EAM Mendelev"=-414.0129237826167 "binding_energy_EAM Mendelev"=-3.479100199853922 energy_Finnis-Sinclair=-427.5730764915309 binding_energy_Finnis-Sinclair=-3.593051062954041 pbc="T T T"
Fe       6.53686775      10.79263805       9.30974706       2.70500000       0.25908698      -0.27460980       0.01408755
Fe      13.32487572      11.94116909       8.81261174       2.59100000      -0.19640680       0.03711175      -0.14184979
Fe      12.52787591       7.37163058      11.51443474       2.47800000      -0.04128313       0.32315983       0.03079001
Fe      14.02031227       5.81223455      10.07501050       2.83300000      -0.21933369      -0.34013179      -0.08002786
Fe       9.30204838      11.07419549       9.44145646       2.50600000       0.03617811      -0.00025505      -0.09254599
Fe      11.05563763       8.75367322      14.99080933       2.16000000       0.10770614      -0.23432463       0.00722494
Fe      15.32115595      10.36928789      10.46680916       2.58500000      -0.20771849      -0.07104374      -0.22214709
Fe       9.05817049      10.02448137      15.81634783       2.54400000       0.19949687      -0.06410939      -0.16594669
Fe      10.49539457      16.05738272       8.35203194       2.81500000       0.14860259       0.28276776       0.07969791
Fe      10.55528372       7.73728123      12.85717588       2.27800000      -0.30405170      -0.04288474       0.46198836
Fe       9.92569910       8.49081103       8.61417243       2.17900000      -0.10515517       0.50844789      -0.28134672
Fe       8.26108262      10.89214505      11.60544407       2.45100000       0.21768008       0.01297589       0.06711855
Fe      15.61180649      11.75490668      12.52954203       2.28000000      -0.24225443       0.24956734       0.25715443
Fe      13.58120886      11.42721413      13.85509874       2.41700000      -0.13049156       0.35418913      -0.31855012
Fe      10.81314070      12.30085657       7.85345192       2.25700000       0.46966824       0.10091978      -0.02074281
Fe       9.93222910      10.28107823       7.04882969       2.21200000      -0.16226532      -0.32479069      -0.18886744
Fe      11.06521731      11.32831696      12.27511545       2.32100000      -0.15217667      -0.68748337       0.47749340
Fe       9.29091793      14.00813683       9.10395860       2.66000000      -0.08141248      -0.08086279       0.39062083
Fe       6.83613602      15.12026409       9.45777727       2.78700000      -0.07009398       0.02247472      -0.05061448
Fe      12.78792163       7.05482925      13.87962906       2.62400000      -0.13853700       0.25065868       0.00315948
Fe      12.14334280       7.68124779       9.19688573       2.46800000       0.23322357      -0.02311308       0.05765806
Fe       5.52150597      11.92605649      14.01373945       2.85700000      -0.28577867       0.24792519      -0.09829834
Fe       7.63055234      15.80992327      13.66317300       2.91100000      -0.14987111      -0.18416236      -0.05468371
Fe      14.49634614       8.00142319      10.12268875       2.26500000       0.70423997       0.38630911       0.14862299
Fe       6.45083999       7.67239726      13.38158117       2.89600000      -0.10326239      -0.14457197       0.24257051
Fe      11.76818636       8.30434621       6.87305902       2.73800000       0.04475842       0.49053860       0.04984006
Fe      13.89591593      11.53865850      16.21721179       2.89100000       0.09871454      -0.02722120       0.01053847
Fe       9.80442323       7.84954760      16.72623820       2.95700000       0.07596164       0.00392509       0.06834767
Fe      11.46504202      11.32658461      14.99924428       2.58600000      -0.16875277      -0.02677168      -0.16075397
Fe      10.16405380      12.10501748       5.45599739       2.85800000      -0.08599210       0.10319675      -0.07783147
Fe      12.91020499      15.98044570      11.83157424       2.75400000      -0.02434562       0.05701505       0.26540658
Fe       7.43870446      12.79920151      10.24140591       2.33900000      -0.11883031      -0.01044760      -0.01173717
Fe      13.35201417      11.70996264      11.55086138       2.09100000      -0.06343764      -0.05816421      -0.03649475
Fe       9.35281505      12.13125067      14.06157529       2.48300000      -0.23086648      -0.25543423       0.03385503
Fe      12.28117196       9.47798077      13.02976937       2.35300000      -0.66948321       0.22533709      -0.05186226
Fe       7.93397346      14.92864996       7.32389685       2.80200000       0.20655563      -0.04421107       0.00123624
Fe       8.38194016       8.49399438      12.21635753       2.16200000      -0.06739113      -0.59222014       0.08489024
Fe      16.03790472       8.84469812       8.48520791       2.91300000       0.31526967       0.14608749      -0.01748727
Fe       5.85104477      11.51125015      11.64959310       2.74200000      -0.15388514      -0.07170688       0.47749370
Fe      11.21133025      17.29473033      10.46488158       2.86000000      -0.17506064       0.05447864       0.08388020
Fe      15.38424895      12.99885652      14.52338674       2.93100000       0.20206840       0.10516384       0.58683780
Fe       8.09511784      14.94173488      11.51972874       2.33700000      -0.04042075       0.06019160      -0.53774410
Fe      12.56904163      13.22886443       6.42294975       2.83900000       0.27946483       0.04568546      -0.65564126
Fe       9.75209449      16.68802104      12.42887490       2.89100000       0.10620861       0.16547275      -0.00864132
Fe      15.67682739      10.26024581      14.53692712       2.84000000       0.26445841      -0.00222844       0.16479161
Fe       5.86074508      14.02024479      11.49854134       2.90500000      -0.10597591       0.32440840       0.19342548
Fe      14.48267806      11.67161954       6.70540945       2.88800000       0.11997319       0.30128800      -0.16802451
Fe      12.07098014      15.37334004      16.23173553       2.95600000       0.15075605       0.09803903      -0.07827633
Fe      14.11775955      13.84953229      12.61844923       2.39700000       0.31870285      -0.13312930      -0.01607864
Fe      10.38481817       6.24788857       8.11307396       2.89200000       0.07801845      -0.30025138      -0.04107459
Fe      17.29680480      12.22819130      10.75253380       2.70300000       0.35670379      -0.13576726      -0.19149511
Fe       9.59800180      14.47179442      13.31116250       2.22500000       0.12138737       0.18117748      -0.32452853
Fe      14.57941161       9.20244726      12.60114864       2.65500000       0.30011472       0.07081342      -0.18156922
Fe       8.10595089       6.88634327       8.62832847       2.83000000      -0.23385675      -0.14531367      -0.09411640
Fe      10.72835435       9.50428642       5.00000000       2.92300000      -0.06345394       0.11796669      -0.38348884
Fe      10.79056946      14.96600992      10.88292313       2.64700000      -0.03616035       0.09741991       0.06716325
Fe      11.63109653       5.40614879      10.12112006       2.76400000      -0.00499509      -0.23481864       0.26526631
Fe      16.68133751       8.31819464      11.10482913       2.79000000      -0.20225990      -0.22348591      -0.33180862
Fe      10.11660031      14.19862032       6.60265649       2.77000000      -0.33513184       0.20535634      -0.10818050
Fe      11.91139516      12.68982706      17.00167763       2.84800000       0.10982399      -0.20785910       0.32387650
Fe       6.64883940       9.18264249      15.54872346       2.98200000      -0.17472308       0.07894943       0.05100375
Fe      13.02768720      13.59687156      15.01481827       2.43900000      -0.14108813       0.05309927      -0.00274728
Fe      17.69160674      10.09539511       9.77666230       2.84000000      -0.03248002      -0.08860369      -0.13397966
Fe       8.99250529       5.00000000      10.44062467       2.95300000      -0.09705719      -0.13884293      -0.06034566
Fe      16.86313386       8.33827200      13.52506748       2.79700000      -0.09514514      -0.14658209       0.05585075
Fe      14.44563994      14.00984872       8.28574380       2.85700000       0.22228943      -0.02793480      -0.30108842
Fe      10.55113551      13.83012422      15.38562105       2.33900000       0.69739970      -0.08010046      -0.10102655
Fe       8.14687239      14.03425469      15.29853801       2.81100000      -0.19904289       0.06295432       0.53261660
Fe      15.02370626       6.82820287      12.30059488       2.75900000      -0.04559813      -0.16246244       0.12499937
Fe      12.33696174       7.39886901      16.28547515       2.92700000       0.34245037      -0.24161967       0.31040068
Fe       7.73651567       9.42903335       7.65547917       2.53800000       0.10534440       0.07801996       0.28402860
Fe       8.60510260       6.13867917      12.83610953       2.82500000      -0.06792895      -0.39636665      -0.20547313
Fe      14.96973738       7.59234415      14.63661317       2.83900000       0.11159512      -0.04086577       0.28952681
Fe       9.63035375      16.09103625      15.09191235       2.92800000       0.08489576       0.16082421      -0.04551755
Fe      13.00045006      16.10817492       9.38188972       2.82600000      -0.20439013       0.19926110      -0.46969138
Fe      11.97402862      14.25193761       8.38174239       2.28100000      -0.63810807      -0.16427453       0.78557707
Fe       8.87336200      16.48165332       9.98411177       2.79700000       0.04889707       0.36854700      -0.25847186
Fe       7.40406441      13.09451868      13.10838972       2.58400000      -0.41803321      -0.20393002      -0.37533432
Fe      16.04341927      11.58013166       8.52420650       2.80500000      -0.01785579       0.08485131       0.05952432
Fe       8.25011300      10.54393847       5.46614492       2.90400000      -0.22584701       0.04420811      -0.12517639
Fe      12.23402815      10.84268071       6.37986174       2.51200000       0.34089243      -0.37430036       0.20874535
Fe      16.69295275      14.11720589       9.30391048       2.89700000       0.00478577      -0.21864110       0.08926064
Fe      13.46831479       9.34909395      15.28749684       2.54700000      -0.28485125      -0.09699889      -0.51083218
Fe       9.26249887       8.04047034       6.35539798       2.88000000      -0.05461932      -0.50171116      -0.24924939
Fe       9.84132345       7.03207863      10.60242723       2.44400000       0.43178419       0.36323664       0.13449332
Fe      10.50207543       6.31101777      14.78550896       2.89500000      -0.09378949      -0.25294408       0.36777161
Fe       7.26731650      10.26280437      13.64579378       2.40400000       0.10683970       0.03920709       0.09520042
Fe      11.32667756      12.28484270      10.17662772       2.30800000      -0.44745940       0.35014803      -0.32503722
Fe       7.18584333       6.83313709      10.93918740       2.82200000      -0.01935620      -0.19309079      -0.31209481
Fe       9.68828044       9.88309282      13.48144341       2.07600000       0.92816530       0.40253202      -0.27300461
Fe      15.04944547      12.83616120      10.38948963       2.22700000       0.41062109       0.45220137       0.16830114
Fe       9.52922113      12.09927784      16.74878417       2.87900000      -0.01562851       0.30376109      -0.06437665
Fe       6.26909680      13.16768884       8.17375098       2.83600000       0.10441921       0.22671911      -0.23483304
Fe      11.62140553       9.99014945      16.93163612       2.93100000      -0.16150621       0.33061332       0.15568762
Fe      11.57545993      10.17136328       8.71123563       2.27200000      -0.01942480      -0.13837348       0.60571386
Fe      12.89238006       9.70818134      10.61876044       2.14400000      -0.26782695       0.33726025      -0.06982060
Fe      17.30043066      10.30545172      12.30857665       2.79500000       0.25003246      -0.32123074      -0.04404767
Fe      14.21699186      15.51198256      14.17159223       2.97300000      -0.18177826       0.16433391       0.11020194
Fe       6.08335162       8.31681902       9.04567507       2.92000000      -0.32109368      -0.11296956      -0.03284583
Fe       8.55671407       7.90367617      14.61929496       2.58900000       0.15366066       0.48269973       0.09334434
Fe       8.17596133       8.95883557      10.01828848       2.20000000      -0.48462372       0.14790376      -0.30458752
Fe       7.35272056      11.78451003      15.58198498       2.75800000      -0.20796134      -0.03788048       0.03854026
Fe      14.01443022       7.28306484       7.77300056       2.92800000      -0.00961275       0.07206660      -0.04385794
Fe       8.37637809      12.19033230       7.56546593       2.48400000      -0.59394601      -0.11597570      -0.11088345
Fe      13.85649701       9.66585793       8.19519646       2.39500000       0.30067872      -0.42550659       0.22355205
Fe       6.15572226       9.13730824      11.36675461       2.62100000       0.00717862       0.37682469       0.15838506
Fe       9.47097479      12.96393070      11.47847336       2.22100000       0.47320831      -0.50418325       0.10527105
Fe      12.97489095      13.93245392      10.48628105       2.28300000      -0.02580403       0.10461427       0.06178029
Fe      16.44846812      14.08558134      12.13770879       2.94300000      -0.11792604      -0.08605539      -0.16689911
Fe       6.25205474      11.15862497       6.84130223       2.88300000       0.01143058       0.09147148      -0.15906037
Fe      10.90537249       5.45699816      12.46169629       2.70400000       0.10599136      -0.18190603      -0.27752809
Fe      11.71756422      13.44457263      12.87663374       2.56200000      -0.00791233       0.04320852       0.07635573
Fe       5.00000000       9.64757172      13.44535544       2.85700000      -0.12620639      -0.05022295       0.03632171
Fe       7.53838501      13.15182897       5.68667114       2.92200000       0.29933731      -0.17425401       0.08263697
Fe      14.99736595      15.29370507      10.58465421       2.76500000       0.21577828       0.25163355       0.16267665
Fe      10.52069218       9.37755854      10.92751262       2.54000000      -0.08953852      -0.09367861       0.15000329
Fe      11.73285384      15.72470917      13.85946646       2.69100000      -0.17889629      -0.45610608       0.30231478
Fe      13.89155474       9.14315185       5.96888222       2.92300000       0.06732611      -0.15236752      -0.17789097
Fe      13.26122249       5.17353585      12.29686631       2.86100000       0.08762634      -0.17986483      -0.20696463
120
Lattice="22.24647986 0.0 0.0 0.0 21.94909479 0.0 0.0 0.0 22.23428872" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="15.406774926367554 0.6857205300187618 -6.240840419117646 0.6857205300187618 14.91171435479183 6.761507011451886 -6.240840419117646 6.761507011451886 13.504833759074867" energy=-884.97369183 stress="-0.00044071806493308185 -1.9615359250659715e-05 0.0001785221843127272 -1.9615359250659715e-05 -0.0004265566237377467 -0.00019341609781153038 0.0001785221843127272 -0.00019341609781153038 -0.0003863121405996739" free_energy=-885.29985429 "energy_our GAP"=-888.7294209713532 "binding_energy_our GAP"=-3.9253072699601317 "energy_GAP Dragoni"=-415201.2109195477 "binding_energy_GAP Dragoni"=0.7766548026943383 "energy_EAM Mendelev"=-418.2372681498509 "binding_energy_EAM Mendelev"=-3.485310567915424 energy_Finnis-Sinclair=-433.3190860928453 binding_energy_Finnis-Sinclair=-3.610992384107044 pbc="T T T"
Fe      17.24647986      13.32999495      10.76912479       2.91400000       0.13009260       0.30168516      -0.10738769
Fe      13.59019398      13.13878944      13.95738994       2.11400000       0.05563253       0.05104178       0.02396919
Fe      13.55768695       7.97654148      16.66347393       2.85500000       0.11587437       0.14118118       0.15998859
Fe      10.62232194       9.71099476       9.53660370       2.39000000       0.27377962      -0.57559078      -0.57459135
Fe       7.47986825       6.82350706       9.63978257       2.80700000       0.02765815      -0.05528111      -0.32073279
Fe      10.80038627      12.18590677       6.08092598       2.37700000      -0.13081939      -0.11749851       0.13502878
Fe      14.23620217       5.29616220      13.49755987       2.85700000       0.25977903       0.02658989      -0.24258801
Fe      16.70959554       9.16139638      13.86587485       2.94900000       0.26378224       0.23891587      -0.13284653
Fe      11.74271397      12.06329694      12.61521903       2.17400000      -0.09235801      -0.16476911       0.79836995
Fe      12.83288871      16.29627889      10.04434157       2.75100000       0.63438482       0.26556265       0.08623545
Fe       5.78837512      13.15847743      10.05515281       2.74800000      -0.14282968      -0.08084656      -0.33116549
Fe       7.33750098      13.01477942      13.72652534       2.63900000       0.24781946      -0.24256455      -0.13800387
Fe       9.99927898       7.27549064       9.52924727       2.28700000      -0.15078967      -0.29668055       0.15682946
Fe      15.68084949      13.57259757      12.69276323       2.61800000       0.21589988       0.11540716       0.12218978
Fe       7.40162562      10.71646535      12.25290210       2.56400000      -0.28810492      -0.04891100       0.47577010
Fe       9.37154792       5.02446557      12.87895567       2.86000000       0.16000574      -0.15010234       0.11180788
Fe      10.05085085      10.53800613      16.27331633       2.79100000      -0.34246616       0.18953731       0.07187763
Fe      12.30633884      15.53919534       7.50041703       2.74800000       0.10530928       0.66877636       0.00395300
Fe      15.72682900      11.43676914       6.63256663       2.94400000       0.22581925       0.03225453      -0.03908439
Fe       9.91257195      16.34177696      13.72393057       2.94400000       0.16227560      -0.05977647       0.08482466
Fe      12.27988797      13.13501511       7.75227987       2.13700000      -0.11201995      -0.00917138      -0.22772684
Fe       6.95884852      15.30534164      10.08689413       2.74500000      -0.38651044      -0.05251595      -0.09092462
Fe       8.97475921      12.77728555      15.66499666       2.87100000      -0.03173034      -0.02020607       0.30562908
Fe       9.71798072      10.40533706       7.39706890       2.32500000      -0.00560392      -0.17738064      -0.44664711
Fe      14.30647513      13.80488566       6.65760152       2.80100000       0.25697497      -0.02254916      -0.21471091
Fe      14.81244037       7.41261817      14.60084997       2.71200000       0.04247538       0.16931901      -0.24527026
Fe      15.20510385      15.26438736      10.97291742       2.97200000      -0.39635233       0.17531124       0.26360251
Fe      12.68196454       8.56890430      14.30919926       2.41900000       0.68111942       0.01747417      -0.00219535
Fe      12.64194112       6.30370018      15.15379355       2.67600000      -0.06159416      -0.38300583      -0.25831698
Fe       9.53745054       8.52465533       5.92620024       2.80900000      -0.18978940      -0.26541754      -0.46770709
Fe       5.79589743      11.18962991      14.33509679       2.85500000      -0.01203488      -0.14771123       0.12710099
Fe      15.63448714       7.19106303      12.33412354       2.82300000       0.18756236      -0.42548590       0.06393330
Fe       8.59287655       8.45609547       8.13901267       2.36400000       0.01356607       0.60515685      -0.10152774
Fe      13.71109046       7.48737437       8.13796576       2.84100000       0.40151170      -0.45875119      -0.05940076
Fe      16.51997815      11.30013525      11.96732479       2.67300000      -0.01976362      -0.05295219       0.01450652
Fe      13.91802740      14.36907631       8.99885861       2.40400000       0.13338902      -0.02056218      -0.01238648
Fe      10.11660194      12.31829873       8.98902840       2.60700000      -0.09260745       0.24421773      -0.10723489
Fe      10.63554622      16.49656350       8.95331762       2.69900000      -0.11430084       0.19422680      -0.09051814
Fe      16.67303800       9.14698907      10.95789114       2.90200000       0.24338576      -0.20208161       0.04181491
Fe      11.49145426      12.58354960      17.23428872       2.93600000      -0.01342132       0.08148750       0.50951296
Fe      13.09410630       7.10944330      12.52865703       2.50700000      -0.23582041       0.49118895      -0.34112799
Fe      11.88781569      14.76535313      13.56794495       2.48000000      -0.01245773       0.21423295       0.85926298
Fe       7.77699457      14.70421233       6.37580809       2.87200000       0.09755240      -0.07891253      -0.19078105
Fe      11.59359302       9.86015710       5.58932001       2.86400000      -0.31725748      -0.02918948      -0.39578449
Fe       8.40068040      15.16531897      12.07528259       2.46100000      -0.06912809       0.18899123       0.44717433
Fe       8.08889361      15.10508471      14.70602807       2.91200000      -0.21378277       0.12427672       0.14761528
Fe       9.21074948      10.71569264       5.00000000       2.89500000       0.02978300       0.07791510      -0.05601942
Fe       8.42156130       9.07123549      10.55958263       2.50600000       0.02703740       0.10378754      -0.42917674
Fe      10.80406612      15.81530061      11.50379334       2.59700000       0.04329623      -0.19337902       0.07965534
Fe      12.98191650      14.36555108      15.86372400       2.87700000      -0.10793354      -0.03348090       0.10427081
Fe      13.14710745      10.81252202      14.12799710       2.16900000      -0.17443767       0.22488615      -0.15695529
Fe       8.78613560      16.94909479      10.51593782       2.90400000       0.14412490       0.25220380       0.16776080
Fe      14.06041211      11.75274241      12.19403500       1.83800000      -0.02135981       0.41817782       0.36015567
Fe      12.90685404      16.61289788      12.42001499       2.87600000       0.07394169       0.03477690      -0.14727870
Fe      13.27230099      11.79582238       5.85411270       2.79600000       0.14386417       0.01709883      -0.08498932
Fe      13.13308755      14.15848401      11.62898638       2.63300000       0.15119032      -0.03595651      -0.27544620
Fe      12.55243445       9.81909862      11.66089045       2.52900000       0.42926681       0.27395147       0.11784804
Fe       6.00671370      10.68310987      10.34990511       2.54200000      -0.14873626       0.18463624       0.28327635
Fe       8.96113037       6.97992076      11.65165414       2.21900000      -0.31074045      -0.14672372       0.36881838
Fe       9.28267326      14.62775832       9.80014075       2.25800000      -0.25459241       0.17520861       0.23708390
Fe       7.65428597      13.53823265       8.49885745       2.43400000       0.02791343       0.22302635       0.11070081
Fe       8.03341410      11.08714928       9.17280936       2.63500000       0.17098608      -0.30773658       0.00851132
Fe      14.29965100      11.74220646       8.29378863       2.48000000      -0.47102845      -0.03989362       0.42246351
Fe      13.68352665       5.74275146      10.80649954       2.94500000      -0.03658043      -0.08381110      -0.22762134
Fe      11.46559623       8.31100346       7.55961158       2.65400000      -0.27169571       0.37614430       0.26959078
Fe       9.61871236      13.97176106       5.03351259       2.85300000      -0.17142061       0.23345674       0.07471474
Fe      16.11193133      13.45454291       8.35726867       2.85800000       0.27527662       0.05352486      -0.11082821
Fe      14.70104190      10.49488090      10.50542435       2.00400000       0.26348024      -0.24765748      -0.51172571
Fe      11.41982937      12.38890547      15.07482444       2.48000000      -0.23915341      -0.03949530      -1.36244144
Fe      12.45970417      11.99834306      10.13850721       2.74400000       0.05958336      -0.20723984       0.01174733
Fe      15.47067083      13.75259797      15.31532780       2.90300000       0.24258605       0.10585070       0.02633757
Fe      15.59314275      11.58417082      14.20597669       2.63200000      -0.02014036      -0.21870834       0.13876576
Fe      14.76488246       9.37652758      12.79966303       2.48200000      -0.48529143      -0.21511336      -0.10273080
Fe      12.41173842      10.18748852      16.30815012       2.62300000      -0.11536994       0.11021395       0.01743034
Fe       9.72287358      13.92667003      13.55453665       2.23600000       0.29319129      -0.17725237       0.04974854
Fe      14.98295967      12.89250433      10.41511891       2.19000000       0.26493422      -0.05634070       0.10368303
Fe       8.95063495       8.26982221      15.29871615       2.73000000       0.10126710       0.06907079       0.53000572
Fe       7.39934970      10.03262090       6.74502158       2.81200000      -0.12554006      -0.07174736      -0.05654955
Fe       9.83306002       6.46946520       7.34429248       2.88700000       0.00528386      -0.23138037       0.00688184
Fe      10.14597621       5.78373440      15.37085978       2.87500000      -0.35291821      -0.13836949       0.40228855
Fe       6.38287464       8.94385849       8.92929507       2.86200000      -0.09210943      -0.00687298      -0.21997757
Fe      16.71290375      11.36348347       9.40631765       2.80000000       0.24574462      -0.28457486      -0.25523322
Fe       6.56970688       8.08865607      11.66197649       2.70000000       0.07131113       0.35662092       0.03820280
Fe       7.87090494       6.77104060      13.76768496       2.71900000      -0.12497775      -0.44922932       0.18590511
Fe      12.24590590       7.70992852      10.12279407       2.19200000       0.22350600       0.07093125      -0.01007323
Fe       9.96842671      10.91662036      11.27070447       2.44700000      -0.21506892       0.28940060       0.71842008
Fe      13.06545720       9.65590213       9.14839381       1.92900000       0.55648085      -0.55015403       0.37536976
Fe       9.08852050       5.08566173      10.12253218       2.96700000       0.21825506       0.05167299       0.22614887
Fe      13.88818932      12.08971561      16.19881730       2.81000000      -0.05898366       0.16155571       0.00968356
Fe       8.35036071      16.15381272       8.17971797       2.73800000      -0.17634073      -0.16160932      -0.22153035
Fe      15.53083154       9.46718831       8.46840700       2.80700000       0.02180885      -0.28084648      -0.18121662
Fe      11.20095423       8.06318106      16.11839850       2.68400000      -0.62343731      -0.08390216       0.01015722
Fe       7.92745295      12.85722114      11.11675006       2.72100000       0.21629871      -0.06994281      -0.17733187
Fe      11.62103800      14.31296577       9.63812349       2.25400000      -0.37444269       0.39305631      -0.26654463
Fe       7.00959021       5.67786825      11.75824346       2.89800000       0.08800122      -0.34815664      -0.11531230
Fe       8.77684365       8.97215537      13.03176696       2.38900000       0.02815464      -0.05425834      -0.12224363
Fe       5.00000000       9.83539228      12.39845089       2.88500000      -0.14640436       0.04720901       0.11968134
Fe       5.47733095      12.24048068      12.25686862       2.67800000      -0.26912119       0.25316257      -0.47488118
Fe      14.54504087       8.07416963      10.41672907       2.44000000       0.02035005       0.22988178       0.40595993
Fe       9.39046693      11.65308366      13.39769100       2.30200000       0.10221907       0.24653728      -0.01211563
Fe       6.10791926      11.70647196       7.89427959       2.90000000      -0.01005035      -0.31465631       0.08629839
Fe      12.01202269      14.21779935       5.55858223       2.83600000      -0.08469387       0.13494903      -0.17168681
Fe      11.19044828       5.83780912      11.24342834       2.60800000      -0.13479408       0.24809660       0.12717095
Fe      10.74043854       8.51404579      11.75457698       2.23300000      -0.24749190      -0.50616063      -0.09134058
Fe      10.06411661      14.28518273       7.44080111       2.48900000      -0.22275908      -0.18916671       0.36339822
Fe      11.93763602      10.90202288       7.78708366       1.94600000      -0.15150582       0.11162395      -0.36304166
Fe       6.55689901       8.82530172      13.98763688       2.78400000      -0.20685292       0.24864884       0.16636438
Fe      11.82529414       5.00000000      13.35447768       2.77200000       0.05906134      -0.43426863       0.00231215
Fe      13.76057964       9.57130748       6.80536578       2.74600000       0.16041034       0.03751849      -0.20258376
Fe       8.37937421      12.33179950       6.63097799       2.56200000      -0.05573833      -0.08851546       0.26101615
Fe      10.59000353       7.11292196      13.69559839       2.46300000       0.07193781       0.74152957      -0.80924559
Fe      14.46314308      15.32592510      13.75127845       2.82100000      -0.37639740       0.27957056      -0.22245769
Fe      10.77520898       9.87848430      14.06942972       2.58400000       0.15530990       0.08885473      -0.16590439
Fe       6.12553836      14.56291776      12.25402011       2.86200000       0.10626614      -0.24160915       0.02460491
Fe      11.84145927       5.93968213       8.60990087       2.87900000       0.05046953      -0.39908047       0.14964743
Fe      10.51981581      14.65385430      15.72638222       2.85200000       0.00039436       0.15086831       0.16277529
Fe      10.37423613      13.33832218      11.39397621       2.17200000       0.29025505       0.09352686      -0.09082786
Fe       9.98704091      16.23444060       6.29137905       2.92100000       0.31090339      -0.32203110      -0.06435925
Fe      14.79337356       9.71628000      15.46740560       2.68100000      -0.07841994      -0.45091204       0.20502315
Fe       8.02996303      10.56898096      14.85348837       2.53400000      -0.29172305       0.11216679       0.35745521
121
Lattice="20.612405550000002 0.0 0.0 0.0 23.21930842 0.0 0.0 0.0 22.411421320000002" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="12.480039028987955 1.5362477506667735 -0.9044640414022836 1.5362477506667735 4.325142775985886 0.46247922809594394 -0.9044640414022836 0.46247922809594394 6.559098905077639" energy=-891.93346782 stress="-0.00035397204193182046 -4.357268049832225e-05 2.565336397149355e-05 -4.357268049832225e-05 -0.00012267426540143908 -1.3117324099702655e-05 2.565336397149355e-05 -1.3117324099702655e-05 -0.000186036087489013" free_energy=-892.25925138 "energy_our GAP"=-896.4935260850847 "binding_energy_our GAP"=-3.9282661675273784 "energy_GAP Dragoni"=-418662.7887850009 "binding_energy_GAP Dragoni"=0.7636979890003204 "energy_EAM Mendelev"=-420.8813363299448 "binding_energy_EAM Mendelev"=-3.4783581514871473 energy_Finnis-Sinclair=-434.212225314381 binding_energy_Finnis-Sinclair=-3.588530787722157 pbc="T T T"
Fe       9.21368897      10.19434603       6.35180175       2.65200000       0.05965823      -0.19131521       0.29614960
Fe       8.05699700       7.46583845       6.60603781       2.84200000       0.03204757      -0.01581771       0.19392345
Fe      12.38507979       6.61239533      11.97348596       2.72800000      -0.03408127      -0.15602143      -0.12330023
Fe       5.14164363      10.07940089      13.56657098       2.94500000       0.13683871      -0.25927202      -0.09968172
Fe      13.55297821      11.64776491       9.24929624       2.33200000       0.29010103       0.20748711       0.14707990
Fe      13.24388693      10.52791956      11.33222403       2.23900000       0.35594794       0.06759837      -0.58713788
Fe       6.16174373      16.09720130       7.94148321       2.81100000      -0.00892097       0.07401921      -0.02325785
Fe       9.79819211      12.21663805      10.89938070       2.22100000       0.18877934       0.05383967      -0.73314665
Fe       9.14953317       9.52650162      10.85239033       2.66200000      -0.03376457       0.04288061       0.38281100
Fe      15.05114498       9.95015613      12.80591432       2.89300000       0.28084376       0.05136095       0.03279182
Fe      10.02097949      12.86610630      17.41142132       2.77300000       0.16786857       0.38303021       0.07418441
Fe       5.26148167      11.63118206       8.97789870       2.85400000      -0.26922711       0.11145758      -0.21048914
Fe       7.56353901      14.20514431       7.06743217       2.61400000       0.13421610       0.09486490      -0.36950840
Fe      13.45813805       9.24534965       8.97691680       2.58600000      -0.51675325       0.11630053       0.16296665
Fe      11.72213346      16.27074744      15.75336510       2.71900000       0.22232250      -0.39857159      -0.00884080
Fe      10.57909969       8.18863360      12.70023117       2.20700000      -0.21458651      -0.08485804       0.46375618
Fe      11.62179031      13.87185065       6.36202434       2.59400000       0.08098225      -0.09861831       0.11653416
Fe       6.98352570       9.74255189      12.16572103       2.56600000      -0.11719482      -0.08667527      -0.08611595
Fe      12.13721519      12.70042723      11.59970554       2.54500000      -0.16184529       0.08957426       0.14874459
Fe      10.67244901       5.00000000      10.47180576       2.91500000       0.19248097       0.23276667      -0.26322358
Fe      10.39757492       6.45865044       8.12944173       2.77700000       0.11322336      -0.09325467       0.17108520
Fe       8.03879639      12.15246988       5.39766559       2.91900000      -0.25247765       0.10322459       0.01487818
Fe      12.92058303      11.97900594       5.41862028       2.88100000       0.36953213      -0.10226618      -0.13912942
Fe       7.37428380      17.10055608      11.67920072       2.80700000      -0.27373496      -0.00466990      -0.03375799
Fe      14.24933982      10.72171281       7.15437870       2.93200000      -0.29446934      -0.11137241      -0.35597177
Fe       5.96771365      15.79402194      10.38182248       2.78200000      -0.22619947       0.07845547       0.13858769
Fe      10.41512185      14.45602867      10.13160408       2.07800000       0.05085678      -0.42295456       0.51700798
Fe      12.04737258       7.24359375      14.40489110       2.76400000       0.09366993      -0.04853081       0.40036900
Fe      13.91386659      15.26731503      15.39522430       2.85200000       0.13807170      -0.16368264      -0.05267646
Fe       8.68571373       8.37565737       8.61198708       2.42300000      -0.13919556       0.07755959      -0.36546234
Fe      14.01224317      12.87537951      15.38715553       2.76000000       0.13429637       0.18857941       0.29165178
Fe      11.34312479      12.81426501       8.77023489       2.21500000      -0.04042365       0.64978930       0.33280377
Fe      15.54598574      12.25782085      13.64485947       2.86100000       0.17996058       0.05998260       0.03686071
Fe       9.94307046      14.23103006      15.27022550       2.59000000       0.25570200      -0.33065010      -0.22199152
Fe      10.66237980      12.15325107      13.58124790       1.89700000      -0.29065145       0.43506744       0.48987180
Fe      12.42499522       6.81183406       9.48566635       2.86600000      -0.00977278       0.02097892      -0.39550697
Fe       8.29719679      15.79180916      13.52254850       2.35200000       0.08798166      -0.37609384       0.31112322
Fe      13.49429177      13.92638225      10.14771843       2.42600000      -0.03604256       0.02765961       0.00560993
Fe      13.17184560      17.29589704       8.47982496       2.91400000      -0.12860608      -0.01082126      -0.20051056
Fe      10.30120768       5.82730426      12.88270744       2.81400000      -0.33683541      -0.24288773       0.02083311
Fe      14.18899014       8.16640985      11.10515916       2.77400000       0.38724282      -0.14141829      -0.07480993
Fe       8.20333485      16.46752097       6.68834628       2.85900000      -0.10765490       0.32243799       0.30662161
Fe       8.24328228      15.88892155       9.35588417       2.55700000      -0.22391887      -0.31055029       0.02777834
Fe      12.79711225       9.04337164      13.06950595       2.20800000       0.27610617      -0.14565213       0.54836043
Fe      12.04302740      14.14577062      16.75702783       2.82800000       0.16326967       0.18317792       0.19518881
Fe       6.15439890      14.80115148      13.09943914       2.84700000      -0.29299431       0.27884870      -0.13080971
Fe       9.63748752       7.51449690      14.83832171       2.74100000      -0.22947628      -0.03401203       0.23901671
Fe      11.56338956      18.14836032      14.21588545       2.86000000      -0.05824026       0.26719559       0.03070452
Fe       6.21489584      12.24296315      12.84023264       2.33900000      -0.26238990       0.13567116       0.10291895
Fe       7.05163716      11.00461080      14.85785717       2.70100000      -0.03604571      -0.02340098      -0.61256574
Fe       7.73391251      14.23802297      11.37519707       2.69500000      -0.07463090      -0.25168460       0.09275346
Fe       5.82978505      13.14223840      14.99575281       2.87200000      -0.20119256       0.22929322       0.32644966
Fe      10.98351176       8.82226464       8.58562994       2.34500000      -0.13742861      -0.66395907      -0.45057785
Fe      14.72550458      15.38453363       8.63085084       2.76100000       0.22714434       0.11962758       0.02117643
Fe       9.55161820      17.83344413       8.05407346       2.84000000      -0.19790747       0.04216328      -0.02293396
Fe       5.09803212       8.63071321      10.65684208       2.85400000       0.08264170      -0.04562119      -0.01622077
Fe       7.10740560       8.56501983      14.56665370       2.75900000      -0.39427383      -0.26536607       0.18224201
Fe       9.62418913      12.59459874       7.12605311       2.34900000      -0.19529120      -0.01850583      -0.13814748
Fe       9.31249949      11.62478443      15.42683890       2.34400000       0.02676267       0.01452721      -0.09398747
Fe      13.37225926       9.70902806      15.44332933       3.05800000      -0.58072975       0.20122895      -0.67196253
Fe      13.67395152      13.20740957       7.46145816       2.58500000      -0.28012610       0.15130432       0.21939652
Fe      13.19303899      16.41643021      13.41418811       2.77700000      -0.19786880       0.20531206       0.16156849
Fe      15.39838495      10.21744394      10.29544801       2.93700000       0.18481467       0.10825929      -0.18223512
Fe       8.28457949       5.97541576       9.00199972       2.79700000      -0.19912812      -0.12372376      -0.31853097
Fe      11.56598237      17.67923835      11.80385157       2.84700000       0.16451791       0.00075931       0.21557827
Fe       8.85615351       9.41521129      16.13799580       2.78400000      -0.19228183      -0.25993087       0.20984517
Fe      11.03507900      16.83040281       9.58774897       2.48300000      -0.04290973      -0.15126319      -0.01508569
Fe      12.70995191       8.60317799       6.80115404       2.89400000       0.07814005       0.22586960      -0.04126134
Fe      11.97747969      15.17345593      11.70457728       2.40100000      -0.13273208      -0.14541852       0.17646182
Fe       5.18246382      13.44884718      11.11224768       2.86400000      -0.07381095      -0.00257036      -0.26533803
Fe      13.17093856      11.54155968      13.62972139       2.59200000      -0.02187269      -0.24649713      -0.09902615
Fe       9.97590260       7.13814492      10.52288299       2.45800000      -0.17718825       0.32146470       0.11997060
Fe       9.39997262      17.97887477      13.08140368       2.79000000      -0.24839295       0.35238384       0.08195532
Fe       6.79907737       9.83005902       9.46372314       2.49200000      -0.16110640      -0.24055705      -0.12570141
Fe       9.39910051      16.92482652      15.38895050       2.82400000      -0.05561955      -0.07009569       0.19661491
Fe       9.51824406      15.27319567      17.26000249       2.88000000      -0.01091222       0.04844256      -0.15354414
Fe      12.26234627      15.07361963       8.53395251       2.39400000       0.27861352       0.14579494       0.17265544
Fe      10.49993492      12.08996553       5.00000000       2.74300000      -0.29358572      -0.04381965      -0.18952125
Fe       9.56692398      16.11575589      11.47793782       2.27500000       0.20784515       0.17781201       0.07317276
Fe       6.26752652      13.85235635       9.00377416       2.49600000      -0.16381163       0.08956286       0.54322547
Fe       7.21496949      11.89877452      10.54157923       2.50700000       0.34776705      -0.18526560      -0.45172495
Fe      14.18229572      14.17958018      12.90884907       2.69000000      -0.12723567      -0.20437195      -0.41304278
Fe      10.98453439      10.47296817      12.24966656       1.81900000       0.22357065      -0.11363782      -0.47371516
Fe       8.97665436       9.70329549      13.68144947       2.36900000       0.11293168       0.11865110      -0.18634463
Fe       7.29310707      11.84406809       7.73830285       2.46600000      -0.18185632      -0.21584645       0.17607666
Fe       8.59478613      13.40357673       9.15197450       2.31500000       0.48053619      -0.51833789      -0.13809900
Fe       7.77229824      13.03597021      16.53650061       2.82000000      -0.11550316       0.13390343       0.15546314
Fe      11.38476060      16.58795078       6.88833429       2.81100000       0.03387695       0.15387089      -0.33064702
Fe       6.94021392       9.63687898       6.94413896       2.87300000       0.17826398      -0.08774966       0.19632575
Fe      11.74093582      10.94743521       7.24497012       2.64500000       0.07487688      -0.17853422      -0.00676081
Fe      10.74827719      15.97752202      13.62449704       2.25200000       0.08047273       0.50507113      -0.12215700
Fe       9.89980178      14.03603843      12.59094483       2.10300000       0.53950199      -0.35251434      -0.10534737
Fe      15.61240555      14.77296129      11.00131004       2.96400000      -0.06759049      -0.11352262      -0.13216955
Fe      10.35564232       8.13762047       6.33508091       2.70100000       0.03650584      -0.10093231       0.12487439
Fe       8.34228706       7.45052998      12.76025114       2.44800000      -0.22596779       0.12016655      -0.46223784
Fe      15.54334264      13.14371729       9.08497162       2.91000000       0.12465048      -0.39462692       0.03432969
Fe      10.73561255      10.50822629      17.11503124       2.78500000       0.42537969      -0.17771488       0.26099672
Fe       9.37258568      14.37832186       5.47503309       2.88100000       0.15064081      -0.11225226      -0.32634560
Fe       9.88893294      15.05834084       7.78753744       2.41100000       0.22567723      -0.02546657      -0.09756521
Fe      14.89821262      12.32762895      11.40895524       2.56500000      -0.09908442       0.03274964       0.33319626
Fe       8.02213300      13.40058634      14.07667189       2.42200000      -0.03431579       0.20554895      -0.22923422
Fe       6.34385165       7.59029296       8.45925562       2.88200000       0.18708265       0.34879762      -0.02926893
Fe       7.46637410      15.22180647      15.67007240       2.88300000      -0.18529111      -0.01931942       0.16473089
Fe      11.46677123       9.93902730       5.09108139       2.82200000       0.30576318      -0.00603016      -0.00763695
Fe      11.23592267       8.25764159      16.47745426       2.82900000       0.25407852      -0.16754395       0.19467312
Fe      12.18463282      14.03646866      14.14545617       2.57000000      -0.32670837       0.16330478      -0.23908520
Fe       5.00000000      10.93261437      11.20055881       2.70100000      -0.33323249      -0.12779912       0.11223163
Fe       9.22424828      10.84359509       8.79648179       2.49800000      -0.11917369       0.42594027      -0.06399432
Fe      11.14064890       9.82585851      14.73481854       2.44800000       0.16674658       0.14214441      -0.03316869
Fe       9.20525001      18.21930842      10.52076756       2.78800000       0.19963229       0.25351280      -0.33050788
Fe      11.39545508      10.75506246       9.78852257       1.95600000      -0.11147654       0.29547648       0.69042133
Fe      13.53343239      15.45701475       6.51986330       2.88800000       0.09221166       0.10345552      -0.14228490
Fe      11.82706374       8.68908913      10.79996008       2.10900000      -0.09484022       0.14712240      -0.03237414
Fe      11.78110887      12.07049569      15.71213571       2.42100000      -0.13662213      -0.09473825       0.33504365
Fe      13.65864379      16.39057219      10.78408442       2.77300000       0.34780397       0.23301777      -0.31608883
Fe       7.22597939      17.94783543       9.06714407       2.85400000       0.08024232      -0.23362746       0.04979799
Fe      14.31234990       7.39361272      13.36542395       2.87600000       0.42022171      -0.23385345       0.28172469
Fe       8.37328618       5.44710242      11.34610244       2.83100000       0.03122430      -0.06486576       0.14160544
Fe       5.88376225       7.62391041      12.67128783       2.88000000      -0.01163005       0.16632915       0.13488548
Fe       7.35406668       7.61597811      10.63456848       2.49500000      -0.04681327      -0.02460216      -0.14007876
Fe       8.48854557      11.67780974      12.58442241       2.00200000       0.08350626      -0.20114347       0.30219184
122
Lattice="22.978975139999996 0.0 0.0 0.0 22.390130120000002 0.0 0.0 0.0 22.423598989999995" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="14.223901051221365 0.662901903069379 1.3839764739035556 0.662901903069379 16.916793045823642 -1.7162665869787583 1.3839764739035556 -1.7162665869787583 12.180265453251055" energy=-900.46090652 stress="-0.00038281710770048956 -1.7841110417481386e-05 -3.72478597086267e-05 -1.7841110417481386e-05 -0.0004552926628250049 4.61909998181394e-05 -3.72478597086267e-05 4.61909998181394e-05 -0.00032781541259648873" free_energy=-900.77646843 "energy_our GAP"=-903.9530232828722 "binding_energy_our GAP"=-3.9286797723808675 "energy_GAP Dragoni"=-422121.7768012843 "binding_energy_GAP Dragoni"=0.7721818539716878 "energy_EAM Mendelev"=-426.180870411813 "binding_energy_EAM Mendelev"=-3.493285823047647 energy_Finnis-Sinclair=-440.5832586708551 binding_energy_Finnis-Sinclair=-3.611338185826681 pbc="T T T"
Fe       9.10896803      14.31049083      12.30643372       2.08100000       0.49297237       0.49502725      -0.26417526
Fe      17.63314985      11.82594978      10.35249308       2.92300000       0.17795383       0.06336383       0.07476996
Fe      14.67957243       9.21592424      15.72218565       2.88200000       0.25841762       0.28208073       0.17423526
Fe      10.61144417       8.93573301      16.53952550       2.88700000      -0.17111244       0.20123222       0.10577598
Fe      16.16404666       9.98505426      10.92370774       2.22900000       0.02215878      -0.35352275       0.03879552
Fe       9.53272712      12.62204072      13.75564723       1.97500000      -0.01084353      -0.22924483       0.09357080
Fe       7.95400218      16.08493803      13.36220391       2.91800000       0.15642501       0.09039963       0.06997598
Fe      12.82775796       9.46740833      17.42359899       2.85900000       0.03320531       0.12440128       0.40911315
Fe      11.12742189      14.76374128      10.92110884       2.39400000       0.08394074       0.15124151       0.47872199
Fe      12.68690268       7.96303306      15.49096129       2.58600000       0.10661869      -0.09949841       0.12705790
Fe       7.75885112      12.45853960       7.74237215       2.67100000       0.02883045       0.26177863      -0.00986926
Fe      11.30111569      13.88951054      13.16744320       2.19700000       0.15371254      -0.01916816      -0.08784786
Fe      11.25716897      13.12196066      15.65669498       2.63700000       0.25996850      -0.19288906      -0.17803586
Fe      15.27054036       8.68937552       9.02548147       2.73900000       0.15105479      -0.21118849      -0.16375231
Fe      13.47145203       5.92324608      12.02095751       2.78600000       0.14200341      -0.07041106      -0.23979651
Fe       9.14298311       5.82875226      11.39565709       2.65300000       0.08376998      -0.25221696      -0.07820830
Fe       7.14244647       6.29226686      10.02588898       2.87700000      -0.18913569      -0.35508289      -0.06031727
Fe      11.67191827      13.70962390       9.00607173       2.47100000       0.23617677      -0.23445739      -0.15574401
Fe      17.97897514       9.91995606      12.23489832       2.91300000       0.31577422      -0.15538759      -0.05476390
Fe       5.69142354      11.08868087      10.72844473       2.63300000      -0.09525362      -0.00326749       0.08833346
Fe      12.85147167      12.68268754      11.43418103       2.56300000      -0.04928102       0.37157952      -0.12175386
Fe      13.98404941       7.67565511       7.31029495       2.81400000       0.53487153      -0.11346501       0.01676718
Fe      11.43224205      10.25185586       5.38936778       2.74700000       0.60704721       0.36304402      -0.56840955
Fe       7.16203169      15.01478418      11.28377583       2.72600000      -0.62240389      -0.16395176      -0.18116115
Fe       7.57747746       9.70645545      11.88500866       2.47900000       0.01786317       0.39629033       0.45200842
Fe       8.58961931       6.23003128      13.69452661       2.87800000       0.04501909      -0.25431752       0.33018837
Fe      11.79298030       8.17522997       6.54542941       2.49000000       0.51788780       0.09725590       0.17610565
Fe      16.74906809      11.87317812      12.74084623       2.81700000       0.20729887      -0.04597804       0.10554717
Fe       8.94141511      13.81954693       9.83186457       2.39600000       0.18205402      -0.50616776       0.43279053
Fe      11.81235847      14.92747742       6.82863384       2.83500000      -0.28482728       0.29499469      -0.13045129
Fe      11.95273900      15.47232857      14.81035097       2.72000000       0.52640994       0.07472559       0.20381477
Fe      12.21051215       7.65752470      13.01348359       2.23500000       0.09848555      -0.50048053      -0.22982450
Fe      15.57465671       9.87530096       6.45156396       2.84600000       0.10220388      -0.30245290      -0.05527691
Fe      16.09026436      13.50874556       8.72142192       2.75800000       0.36746402       0.31418913       0.02042965
Fe       8.48288879      12.76305850      15.95606876       2.93500000      -0.02374255      -0.05669819       0.19201680
Fe       8.02567873      11.18854294       9.97214111       2.45300000       0.37724005      -0.02206243       0.05219959
Fe      15.44941019      13.69365638      15.25432058       2.87100000       0.08853137      -0.01313989       0.32752101
Fe      10.55937651       6.97217884      14.82244713       2.72100000       0.03351528      -0.19518707      -0.06661881
Fe       9.93936848      10.90939454      15.35327087       2.22700000      -0.15874298      -0.07827105      -0.07655251
Fe      14.00952580      10.44360933      10.05533929       2.06000000      -0.43847772       0.37225171       0.49021778
Fe      14.01039297      17.08681978      10.84468832       2.77800000      -0.36916949       0.27507207      -0.08688889
Fe      12.44412384      10.69076534      15.52313759       2.28100000       0.32997634      -0.00207306       0.08675652
Fe       7.51917456      10.63274315       6.05218822       2.83000000      -0.29098908       0.11162113      -0.01615468
Fe       9.81559391       8.00668909      12.40571719       2.54300000       0.10089038       0.08494280      -0.01179274
Fe       9.71385639      10.47844943      12.59022619       2.28300000      -0.47376276       0.15697481      -0.01712928
Fe      14.99989432      12.39925183       6.76911224       2.71100000      -0.20287940      -0.17718782      -0.78389963
Fe      12.05268350       6.37520411       8.30543506       2.73700000       0.09626712      -0.34139606      -0.02363661
Fe       7.87471211      11.09618582      13.98407197       2.22300000      -0.55090748      -0.28980748       0.22927457
Fe      13.55438482      10.24189434       7.46155514       2.59900000      -0.57234240       0.00389613       0.23275243
Fe       5.00000000      13.51742460      14.30639712       2.87500000      -0.28102112      -0.14792417      -0.01888598
Fe      14.00920074       6.73335613       9.81780897       2.78900000      -0.27393148      -0.37441639      -0.32329003
Fe      11.74909159      11.54652956      13.38305801       2.35700000      -0.10085407      -0.17824612       0.09147381
Fe      14.11351243      14.41029323      10.33145172       2.50100000      -0.14461916       0.40612845      -0.17458328
Fe       5.44268651      13.45507532      11.95826477       2.79000000      -0.21102111       0.01308266       0.07454979
Fe      13.69154470       8.99464091       5.23252348       2.83100000      -0.14929318       0.13874948       0.05223844
Fe       8.70128313       8.01138710      10.29014933       2.34500000       0.33225377       0.00552238      -0.25795147
Fe      11.91836818      11.26772357       9.59852208       2.03000000       0.43661580      -0.24411022      -0.32396880
Fe       6.61361553       8.75758894       7.18407837       2.83700000      -0.30365487      -0.03719585      -0.19409754
Fe       6.48459560      13.18247025       9.70808517       2.71300000      -0.11885114       0.04787180      -0.08712499
Fe      11.05541360      10.17878168       7.71168290       2.25600000      -0.12996358      -0.15302369       0.02279306
Fe      15.97852918      11.00715075       8.57087215       2.65100000      -0.06652957       0.05619332       0.20862104
Fe      10.32075949       8.09626182       8.49692344       2.29900000      -0.05332925      -0.28082468       0.10476643
Fe       9.37353853       8.90826858       6.19538508       2.79200000      -0.23702179      -0.28352435      -0.23176615
Fe      16.13201364       7.60616053      11.46755592       2.97000000      -0.03716019       0.05722528       0.08294913
Fe      15.37992107      12.35228038      10.69959489       2.22000000       0.04156858      -0.06430486      -0.13362364
Fe      11.71735896       5.00000000      10.43897569       2.83000000       0.10592281      -0.24685344      -0.05415419
Fe       7.88175084      10.09933885      16.17446738       2.90100000       0.02782142      -0.03900530       0.18577866
Fe       8.58530745       9.88047098       8.12533411       2.49500000      -0.29799224      -0.08229864       0.13573381
Fe      13.42430701       9.53276642      13.69232175       2.23300000       0.39101985       0.22141675       0.24786158
Fe      13.51681703      11.41354377       5.20745230       2.74400000       0.13300352       0.02373869      -0.21501900
Fe      14.02694059       8.48426192      11.48763102       2.44300000      -0.17825751       0.12755803      -0.15794345
Fe      10.17412339      15.72698422       8.82598692       2.72200000      -0.03104529       0.33440345      -0.41027536
Fe       7.67337149      12.41541758      11.86424736       2.50700000       0.17961020       0.03209305       0.28674314
Fe      13.30844735      13.13306377      14.25993392       2.55100000      -0.01317713      -0.05227029       0.08312887
Fe       6.32597245       9.23327401      14.06941718       2.90600000      -0.05539621      -0.27340091       0.16976918
Fe      13.31969791      14.31141763      16.45725324       2.85200000      -0.04070064       0.27240961      -0.18339914
Fe       6.21404591      11.78385997      15.44382835       2.80200000      -0.26182862       0.25486607       0.25644484
Fe      16.71968759      14.27695111      10.95376289       2.88300000      -0.12255080       0.12589333       0.07289143
Fe       9.52978420      14.80663757      14.84705400       2.81300000      -0.48754011       0.08796221       0.02142697
Fe      11.24694961      13.00325783       5.00000000       2.85700000      -0.16489773       0.07397594      -0.06099602
Fe      15.48553469      16.00314006      12.22427510       2.83200000       0.10692425      -0.37290708      -0.32989608
Fe       5.29800680       8.98008580      11.78201007       2.83800000      -0.24489359       0.05716129       0.37475247
Fe       9.64608494      11.62848133       6.23521554       2.52100000      -0.05046834      -0.28335765       0.15703714
Fe      11.50462107      17.09065131      10.96429467       2.78800000       0.13410271       0.28648336      -0.05442884
Fe       7.21903067      13.74397508      13.92069000       2.53500000       0.21303848      -0.26509074      -0.14823596
Fe      11.45008092       7.25753380      10.69142566       2.58600000      -0.34593490       0.46486126       0.27885756
Fe      10.47853613      16.25081948      13.02324981       2.65900000       0.28657978       0.08953410      -0.20728475
Fe      11.13607861      11.45755581      17.36723272       2.94300000       0.17874153      -0.21226623       0.00783437
Fe      10.06052285       6.54245323       6.62933901       2.87700000       0.03894591      -0.35314506      -0.02412607
Fe      14.03002287      14.47304724       7.70033380       2.56000000      -0.48871658       0.08567572       0.02731398
Fe       9.75175358       5.83401245       9.10871192       2.74100000       0.05966645      -0.19009904       0.23849138
Fe      13.78790049      12.02284610      16.78622325       2.88400000       0.08080581       0.07271965      -0.18173856
Fe      12.83410722       5.75685879      14.47007085       2.89800000       0.01315105      -0.09848521       0.10006078
Fe      13.48697878      13.85647566       5.36987533       2.85900000      -0.02623871      -0.10211076       0.15622784
Fe       9.92656460      11.98014372       8.67461309       2.22000000       0.17651338      -0.11417970       0.19195063
Fe      14.57480397       7.33407555      13.73002567       2.83400000       0.25028322      -0.13699572       0.20736263
Fe       7.16669962       7.44542259      12.20447939       2.69100000      -0.05351584      -0.04679001       0.16047298
Fe      10.12812093       9.82893279      10.24100552       2.29400000       0.10423763       0.00907526      -0.65404336
Fe       9.14483748      16.32391222      10.90891585       2.77700000      -0.31973015       0.20643509      -0.19855121
Fe      14.33569119      15.61624279      14.39006633       2.79000000      -0.18229108       0.03067191       0.21253876
Fe      15.08300215      11.39551381      14.69145166       2.68400000      -0.25562898       0.05293237      -0.13022120
Fe      12.68287821      17.39013012      13.18555483       2.91000000       0.26628570       0.12554920      -0.07609846
Fe       5.67023833      11.38810632      13.10978051       2.62900000      -0.22302648      -0.01144649      -0.19458614
Fe      12.60132837       8.69190236       9.16281180       2.56300000      -0.00697824       0.41393382      -0.07496540
Fe      13.07662568      15.29865180      12.36295935       2.44700000      -0.32234921      -0.32987599       0.31575987
Fe      13.83673951      12.41542586       8.83984986       2.23900000       0.01412490       0.13961592       0.29783957
Fe      11.95957335       9.85497983      11.66128985       2.44100000       0.44047789      -0.35254842       0.10593603
Fe      11.04810682       9.25574277      14.14100570       2.20500000      -0.02660835       0.08145716      -0.02407886
Fe       8.14333508       7.21408925       8.00500188       2.62600000      -0.27434515       0.44029723      -0.43340788
Fe      12.11951776      12.38595866       7.02541686       2.58900000       0.24202217      -0.14287724       0.38344222
Fe      15.88967955       9.40275496      13.32946345       2.67900000      -0.01638216      -0.09892575       0.03890667
Fe      14.37554910      11.10902951      12.38797169       2.28200000      -0.43055515       0.08316499       0.11334803
Fe      12.64048814      15.97730881       9.08112959       2.71500000       0.43565637       0.12755650       0.18432847
Fe       7.66343952      15.16013600       8.60662640       2.90500000      -0.00120417       0.06184297      -0.12956633
Fe      15.08698894      13.67133214      12.80154961       2.52400000       0.04155275       0.02814618      -0.30263201
Fe       9.67247418      13.89330759       7.21097887       2.73600000       0.28541717       0.24123989      -0.07811295
Fe      10.37197132      12.33643550      11.24221086       2.53900000      -0.11196339       0.27925339      -0.16284742
Fe      15.43007369      15.91378445       9.24312227       2.85100000       0.20823520       0.12056672       0.25544256
Fe       8.64759981       8.63837797      14.40373663       2.62600000      -0.04890241       0.17458867      -0.15233302
Fe      11.04367761       5.62088840      12.80996931       2.69200000      -0.43367144      -0.05989223      -0.15030515
Fe       6.52279284       8.71298489       9.69194004       2.65500000       0.18694340       0.20708109      -0.18909544
Fe       6.16030925      10.78775119       8.39727518       2.79500000      -0.21961794       0.12206671      -0.52811949
123
Lattice="22.85553651 0.0 0.0 0.0 22.620700459999995 0.0 0.0 0.0 21.50823758" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="15.892976759091415 -0.17333833508346494 -4.824648954413386 -0.17333833508346494 11.698660356224085 -1.8648554327633726 -4.824648954413386 -1.8648554327633726 16.325948263939576" energy=-908.03179512 stress="-0.0004352535113462068 4.747135803418659e-06 0.00013213040138751724 4.747135803418659e-06 -0.0003203857323443476 5.107192236967137e-05 0.00013213040138751724 5.107192236967137e-05 -0.00044711109917601417" free_energy=-908.34251362 "energy_our GAP"=-911.4370639507465 "binding_energy_our GAP"=-3.9292861923593962 "energy_GAP Dragoni"=-425580.7501840654 "binding_energy_GAP Dragoni"=0.7806467414829967 "energy_EAM Mendelev"=-429.9986122369582 "binding_energy_EAM Mendelev"=-3.4959236767232373 energy_Finnis-Sinclair=-445.5909766802505 binding_energy_Finnis-Sinclair=-3.62269086731911 pbc="T T T"
Fe       9.65857972       5.71951931      13.25883774       2.88000000      -0.12288301      -0.09341726       0.25044283
Fe      16.25686319       8.32086685      13.30017803       2.73700000       0.06409461      -0.08586341      -0.03004124
Fe      15.14620786       9.06793210       8.92506423       2.47400000      -0.54216884       0.19440590       0.06336697
Fe      17.14367762       8.49641230       8.08195266       2.90000000      -0.02336753      -0.11957760      -0.10231589
Fe       9.40393194      10.90342048       5.33109579       2.83000000      -0.33739608       0.20049229      -0.13872427
Fe      10.10347221       9.46170511       7.13419584       2.19500000      -0.08134047       0.06629093      -0.45808007
Fe       8.55887070       8.58124373       5.38901993       2.92500000       0.09753268       0.03622811      -0.27219900
Fe       6.22647653       8.29583751       6.88641034       2.90300000      -0.18154564       0.01452265       0.01370559
Fe       5.83017121      13.17294239       8.92936517       2.70300000      -0.08217339      -0.02285539       0.18462324
Fe      13.57569040      10.05591122      16.11265311       2.79600000       0.09998102      -0.41220714       0.25085929
Fe      15.00952456      13.66443600      10.65955454       2.42700000      -0.21858845      -0.12688735      -0.21836625
Fe      11.28263393      15.63839902      10.93464833       2.46100000      -0.30940340      -0.21234291       0.02928889
Fe      11.84045771       6.06624913      14.52190272       2.92400000      -0.01025034      -0.14843296       0.29747946
Fe       7.67889625       5.97721643      11.32622402       2.86600000       0.09318039      -0.16463899      -0.11656675
Fe      14.49961096       7.96188473      11.18181716       2.38400000       0.25547020      -0.35171749       0.02692955
Fe      11.94300308       5.20588562      12.17727282       2.86200000      -0.39910985      -0.17051842       0.21100250
Fe      12.74992070      13.72895604      11.53506110       2.18700000       0.27361739       0.06067741       0.16784824
Fe       8.52728452       7.85461476      10.11209477       2.21800000      -0.29036004      -0.33647890       0.18715478
Fe      10.40017137       9.16928894      10.99492256       2.59400000       0.11301759      -0.12234463      -0.10230031
Fe       8.94080506       9.81610021       9.03748742       1.92700000       0.80589626      -0.75992327       0.30332974
Fe      12.12785776      17.39498958       7.19909289       2.87300000      -0.02977246       0.13471941       0.18927528
Fe       9.86204694       7.97844439      14.88160803       2.92300000      -0.28242802       0.18748138       0.02742115
Fe       8.87366132      14.56854554      11.54726859       2.47100000      -0.48514698       0.06257760      -0.20311961
Fe      13.10560959      14.55291013       9.42472724       2.17900000       0.32003781       0.21129158       0.11485916
Fe       6.73388602       6.69371959       9.09344732       2.91300000      -0.04380262      -0.24095065       0.21761998
Fe      13.16679625       7.75938960       5.35121571       2.83000000       0.07560346      -0.06165133      -0.21441437
Fe      12.34839927       6.28207122       7.22381767       2.67600000      -0.28403019      -0.17938286      -0.13221131
Fe      11.06033828      10.27377250      15.98489898       2.75200000      -0.38220626      -0.41604973       0.33855140
Fe      14.59391671       7.70260735      15.20539076       2.92100000      -0.07452888       0.11058954       0.05155296
Fe       7.24907903      12.62158793      11.02979462       2.24100000      -0.27241193       0.27114636       0.25930027
Fe      12.26792640       8.46166673      14.77732382       2.51600000       0.19713157       0.08945807      -0.41868205
Fe      16.80533454      13.08077502       9.04816322       2.86700000       0.18756322       0.42273326      -0.26355902
Fe       9.45739072       5.78653984       8.63234589       2.98100000       0.08404386       0.43604980      -0.02669815
Fe      12.64496583      15.41222652      13.30353064       2.62800000       0.07170738       0.08243432       0.08679662
Fe      11.16891837       9.19708802       5.00000000       2.78500000       0.08993410      -0.20423885      -0.03052915
Fe      11.65396550      11.14072597       6.48403774       2.27000000      -0.03973039       0.16836976      -0.42690790
Fe       5.45690227      10.98133765      10.46984368       2.84200000      -0.21757967      -0.07558431      -0.06974785
Fe       7.10742450      15.08708082       7.92090223       2.87900000       0.11892569       0.32973637      -0.31916064
Fe      13.70530017       6.83491865      13.13016956       2.64700000      -0.36342232       0.52955966      -0.05971855
Fe       9.27835752      17.00811271      11.42531053       2.87300000      -0.05517030       0.12849644      -0.01033373
Fe       9.92116628      12.71601675      16.50823758       2.90200000      -0.29573319       0.06506290       0.17495439
Fe       8.68714612      11.94823153      12.86050459       2.54400000      -0.35591974       0.32323349      -0.05334543
Fe      11.23571361      10.73790080       8.96726961       2.45400000      -0.40183602       0.11553391      -0.56261797
Fe       6.42609830       8.09912592      11.45483115       2.93300000      -0.23059948       0.09934179       0.06341121
Fe      14.58402390      13.18778682       7.98679722       2.27600000      -0.31404753      -0.38633561       0.56858142
Fe      11.92733044      13.23486761       7.67548478       2.47300000      -0.11506524      -0.23728695       0.00555123
Fe       7.46546925      12.39402049      14.84783217       2.84000000       0.05662651       0.14269612      -0.30550180
Fe      14.00703253      15.85532800      11.35189615       2.81700000       0.10534722       0.31838400       0.20957656
Fe       7.79510092      10.05970760      11.31656901       2.57100000      -0.08426711      -0.23833540      -0.18022603
Fe      11.53821526      15.31299851       6.00588988       2.86500000      -0.09110127      -0.47409247      -0.10247060
Fe      16.93280003       8.10195441      10.76339054       2.67300000       0.28033277       0.14146201      -0.14061432
Fe      15.34896876      15.39831137       8.97356057       2.92600000       0.12616255      -0.08641685       0.10124728
Fe      13.28519719      13.13731185       5.81786969       2.77700000       0.08715821      -0.14248169      -0.27253414
Fe      13.65284023      15.37236215       7.21047708       2.74800000      -0.24089182      -0.06044540      -0.20567912
Fe      10.07091318       6.29089274      10.95960848       2.36800000      -0.22246076       0.07263303      -0.13379080
Fe       7.34606713      12.75062634       7.01832634       2.88000000      -0.14996874       0.07776467      -0.55819780
Fe      15.67977853       6.58745914       9.39065072       2.73400000       0.40745529      -0.13848300       0.08354523
Fe      16.06981725      13.88801234       6.55685374       2.90500000       0.28194997       0.35354571       0.21849356
Fe      14.06001854      11.66944582      12.13409365       2.66000000      -0.22955605      -0.03849180       0.09747887
Fe      17.28947045      10.34454208       9.76691734       2.68000000       0.33454769      -0.00747333      -0.17081015
Fe      11.46054635      11.49978732      11.81404874       2.60700000       0.27493344       0.05470526       0.15813882
Fe       6.44135015       9.05732116       9.14557017       2.56900000       0.76325240       0.14858534      -0.13197290
Fe      13.08439500      16.94185897       9.39638771       2.77800000       0.35383399       0.15047909      -0.09689840
Fe      12.59859857       9.28517766      12.19184575       2.13700000      -0.36822738       0.15218705       1.00148157
Fe      14.34999200       9.56563831      13.66403640       2.31100000      -0.00917934      -0.18844834       0.30785238
Fe       6.93241333      14.07117103      12.84741928       2.83100000      -0.27532983      -0.26362216       0.35511312
Fe      13.94478006       5.54275283      10.83863433       2.67700000       0.24853781       0.16937767      -0.11045070
Fe       7.54835326      10.22659100       6.87859781       2.55000000       0.50366379      -0.14291305       0.58511101
Fe      13.73593248      14.31118012      15.42187356       2.92500000       0.23193585       0.10642657      -0.03187301
Fe      12.67794233      13.00373443      13.72889819       2.16700000      -0.42011704       0.32361582       0.06625937
Fe       5.00000000      13.34678369      11.16936418       2.88300000       0.16409001       0.02037528       0.34522798
Fe      14.08127912       5.00000000       8.43561837       2.88700000      -0.05927834      -0.04297967      -0.08316072
Fe      11.06915529       7.56784785      12.87668560       2.12800000       0.03526798      -0.01244656       0.38473136
Fe      14.83890424      13.88959226      13.14391233       2.89200000       0.28679482       0.01909865      -0.07641093
Fe      11.29681531      15.49788149       8.42640831       2.30100000      -0.34533530       0.27063809      -0.45574682
Fe       9.53714627      11.92690357       7.65683909       2.57000000      -0.02297231      -0.20107709       0.12038767
Fe      10.75825343      17.62070046       9.51183771       2.86400000       0.02697368       0.25073876      -0.03360054
Fe      15.07789770      11.41849611       9.66466723       2.30000000      -0.33037352       0.00986792       0.46781639
Fe      16.26869139      11.15559693      13.44755294       2.68300000       0.03757892      -0.16711890       0.36453520
Fe      14.72446369       7.04914873       7.17390977       2.72300000       0.35322030       0.36965512      -0.28227273
Fe      11.88111243       5.41080133       9.46931144       2.72800000      -0.37509291      -0.29576753      -0.00735908
Fe      10.69227878      13.75437952      12.58033978       2.34800000       0.10722879      -0.33422748       0.20640402
Fe       5.42368822      10.93069280       7.88760233       2.89900000      -0.19862915      -0.09912286      -0.18024920
Fe      13.36700007       7.37021805       9.07782389       2.18400000       0.42966560      -0.35086263      -0.50820831
Fe       9.75666129      16.82460687       7.18745308       2.91000000      -0.19120651      -0.12962479       0.05954453
Fe       7.43555358      11.35694321       9.07781834       2.05300000      -0.61335319       0.39277703      -0.20629743
Fe       6.76762847      15.03500545      10.37187753       2.88900000      -0.22422848       0.16505215       0.14168423
Fe      15.22243248       9.30070463       6.46372228       2.74200000      -0.11067954      -0.02798357      -0.29109888
Fe      13.38236321      10.32621080       5.21440790       2.75000000       0.38026692      -0.08963297      -0.26291754
Fe      15.28684989      11.85813861       5.66421230       2.77400000      -0.10749835      -0.38340243       0.10882096
Fe      16.74800266      12.11866153      11.33453079       2.77000000       0.33018339       0.15187277       0.32577069
Fe      17.85553651       9.83215695      12.20106299       2.88500000       0.11930787       0.20318010      -0.32993613
Fe      10.68873652      13.50271740       9.74598490       2.52200000       0.35917358       0.36420105       0.18719917
Fe      12.37447149      10.79904043      14.06701456       2.29200000       0.24792493      -0.65817231      -0.05326980
Fe      12.64910880       8.87197354       7.29641202       2.58200000      -0.20451375       0.25797332       0.36168168
Fe       9.48889360      11.69276900      10.57698038       2.34400000      -0.34459671      -0.00303157      -0.32949638
Fe      12.96068333       9.70965679      10.00351256       2.33900000       0.93477187      -0.13246934      -0.58789247
Fe      11.28135090      14.41133842      15.13259107       2.73700000      -0.29923169       0.13811644       0.07061437
Fe       7.38109562       9.69463039      13.61945873       2.76600000       0.20642097      -0.03806853       0.05485815
Fe      15.95537970       6.24843623      12.08148179       2.88400000      -0.04393661      -0.20203303      -0.01777586
Fe      10.41735561      12.13280967      14.41495242       2.31200000       0.52102156       0.20576080      -0.19850847
Fe      12.85911581      12.20068025       9.79553762       2.36000000       0.62393190      -0.18413626      -0.14208408
Fe      10.85514191       7.83888703       8.82646837       2.65500000      -0.32719410       0.14923796       0.16585973
Fe       8.36861100      13.53400332       9.18817969       2.31700000       0.07441038       0.20252682       0.08467858
Fe       8.62891968       7.86309115      12.61893498       2.57100000       0.15664946       0.13578332      -0.13492014
Fe      16.35625045      11.14817907       7.65360890       2.67400000       0.13308302      -0.05514915      -0.38007678
Fe      10.30056155      16.01521957      13.35915170       2.76500000      -0.03040257       0.28099070      -0.15045687
Fe      15.89346540       9.79322052      15.43783650       2.86700000       0.16061052       0.10975780       0.05074069
Fe      10.41892084       7.25155657       6.29008306       2.77500000       0.23919774      -0.29260356       0.15021403
Fe      14.48853706      11.91694327      14.88515683       2.65200000       0.38567563       0.07856739      -0.13812699
Fe      13.75411156      10.98045670       7.65162900       2.57300000      -0.34202298       0.21801566       0.26919369
Fe       9.46782660      14.32389068       7.17877971       2.63200000       0.05201931       0.32454751       0.19352130
Fe       8.37563422       7.78373976       7.68985270       2.40600000      -0.06072695       0.19025202      -0.10656716
Fe      12.19045573       7.33239052      10.92142460       2.03100000      -0.18708698      -0.12758501       0.56621386
Fe      10.69296478      13.05630869       5.51988543       2.78300000      -0.09185628       0.23231691      -0.34017324
Fe      15.48281179       9.95122801      11.46108490       2.33000000       0.28982951      -0.02739235      -0.21284807
Fe       8.98629642      14.17513511      14.27245659       2.71300000      -0.34594108       0.05064204      -0.06114180
Fe      11.89848791      17.49438746      12.03498363       2.93500000       0.15083157       0.11845406      -0.19990399
Fe      12.38739515      12.33828403      16.13781762       2.74800000      -0.20537591       0.10702145      -0.07575484
Fe      10.08870578       9.87978161      13.34581339       2.63300000      -0.11334789      -0.41651412      -0.07159868
Fe       6.13086342      11.58072602      12.79818125       2.76900000      -0.18139570       0.06516319       0.24168093
Fe       8.79334537      10.55321825      15.32549982       2.68500000       0.03664872      -0.43900334       0.37376296
Fe       8.99089949      15.86378593       9.33723090       2.58200000       0.44314071      -0.21458501       0.02516714
124
Lattice="22.30458632 0.0 0.0 0.0 22.498213720000003 0.0 0.0 0.0 21.91840605000001" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="10.846705223121498 0.7916552944477779 1.3798177544000516 0.7916552944477779 17.907267926565574 1.3619038794028626 1.3798177544000516 1.3619038794028626 14.482760789903347" energy=-914.95896847 stress="-0.00030145408048635536 -2.2001862680032436e-05 -3.834820655997429e-05 -2.2001862680032436e-05 -0.0004976828332458464 -3.785034010152996e-05 -3.834820655997429e-05 -3.785034010152996e-05 -0.00040250815773231884" free_energy=-915.31158542 "energy_our GAP"=-919.517498879839 "binding_energy_our GAP"=-3.9346924625093846 "energy_GAP Dragoni"=-429042.21938146616 "binding_energy_GAP Dragoni"=0.7688475612949333 "energy_EAM Mendelev"=-432.2070875712656 "binding_energy_EAM Mendelev"=-3.485541028800529 energy_Finnis-Sinclair=-447.4692475695714 binding_energy_Finnis-Sinclair=-3.608622964270737 pbc="T T T"
Fe       5.92083143      12.14435351      10.74879309       2.34100000       0.21776201      -0.25113272       0.02447924
Fe      10.04963859       8.49110719       6.24203287       2.55700000      -0.19927149       0.07700370       0.47117993
Fe       8.87058857       7.19606652      14.97083628       2.85200000       0.05290725      -0.12537747       0.18357872
Fe       9.29008672      13.78094547       9.59792455       2.04200000      -0.00225795       0.14050486      -0.11128028
Fe      12.24834237      12.85284332       5.00000000       2.87400000      -0.03334376      -0.16341647      -0.14818044
Fe      13.85086707       9.33068520       8.48740162       2.69200000      -0.34685328      -0.03267582       0.12831509
Fe      11.28251876       5.70604825      11.68172498       2.52900000       0.28715706      -0.20338484      -0.05589571
Fe       9.10004484       9.38651825      11.27077739       2.54800000       0.25684373      -0.16231390       0.21771828
Fe       7.91978094       8.53319538       7.51037770       2.10500000      -0.69059063      -0.12269111      -0.39035176
Fe       6.50775106      10.32336845       6.91117673       2.61900000       0.02254868       0.02640192       0.11485367
Fe      11.50012283      10.10047943       7.69582574       2.05700000      -0.39664334      -0.32639555      -0.18164922
Fe      10.41340326      11.36459971      16.91840605       2.93700000      -0.06452397       0.06439548       0.51236704
Fe      10.46478400       7.42666060      10.23994251       2.16700000       0.01950078      -0.02786902      -0.15529397
Fe       9.25047159      14.27789715      11.82783357       2.02800000       0.16575964       0.20485928       0.23083118
Fe       6.99818988      10.47925265      12.04697188       2.22700000      -0.40036113      -0.14936941       0.15063655
Fe      13.50628481       5.03411345      10.78164817       2.85400000      -0.08421660      -0.07070738       0.17119934
Fe       6.17220719      16.03256447      10.44442210       2.89300000      -0.16454804      -0.04964771      -0.21508039
Fe       5.00000000       9.88398878      10.90157427       2.81700000      -0.26047739      -0.07181749      -0.14877458
Fe       8.98920567      10.90357547       7.06925157       2.60000000      -0.25187950      -0.15209221      -0.12669578
Fe      14.04147374       8.47119233      12.55873601       2.31300000       0.06634355      -0.06137166       0.12297322
Fe      16.63074641       9.73027250       8.55886353       2.67100000      -0.13446447      -0.38859877      -0.29130128
Fe      11.30686536      13.69876253       8.71173335       1.95100000      -0.43022594       0.30608942      -0.51160726
Fe       6.93840870       6.25839575       8.01572882       2.81400000      -0.00560526      -0.16682943       0.15081562
Fe       5.58057206       6.43874746      10.00550447       2.82700000       0.02378517       0.39071480       0.10119690
Fe       8.70589792       9.83899273      15.67530694       2.82400000       0.12532953      -0.12699167       0.33590786
Fe      10.13262759       8.87341122      13.73021420       2.32000000       0.15271241       0.22295783       0.08070391
Fe      16.12017139       7.55996168       7.77443893       2.82400000      -0.04048243       0.18994752       0.21426913
Fe      10.84056355      11.05490603      14.81394618       2.20500000       0.06219601      -0.04746719      -0.74182491
Fe      16.48218067      12.67211983      11.30958971       2.64100000      -0.02071655      -0.03836863       0.03497097
Fe      12.65738653       8.69410481       6.06889963       2.71700000      -0.05931836      -0.31096264      -0.13394921
Fe       9.60523495      16.55673256      12.54179809       2.78400000       0.18277124       0.23312984       0.09898129
Fe      10.10011866      12.63655591      13.15389213       1.98000000      -0.20789968       0.31104681       0.07833828
Fe      10.78907425      16.08553228      14.68570796       2.89600000      -0.06157844       0.23816656       0.50969864
Fe      11.13071577      15.37780025      10.58364465       2.43900000      -0.05538816      -0.75242781       0.16353269
Fe      13.33645851       6.19418578      12.88624082       2.61400000      -0.81950630      -0.18315850      -0.04293429
Fe      10.94086019       8.84376878      15.88843425       2.77400000      -0.07369673      -0.29294940       0.39101492
Fe      11.38242968       6.49078300       6.39096672       2.92000000      -0.05402231      -0.35269737      -0.28060303
Fe      10.00398125      11.45205111       9.30439915       2.49100000       0.51876935      -0.00599162      -0.79660068
Fe       7.42305917       5.52231279      11.20507255       2.74900000      -0.07045499       0.05679782       0.36570051
Fe       5.50555319      13.82103857       8.96315114       2.94500000       0.16688834      -0.19909654       0.25724756
Fe      15.09999612      13.43561749      13.16772230       2.76900000       0.27326473       0.02229420       0.43162320
Fe      13.39048120      13.55575700       7.22751596       2.75500000       0.03842794      -0.21178184      -0.03689006
Fe       5.38621812      14.12001158      12.20993640       2.87900000      -0.01450685       0.07384484       0.06352972
Fe      12.71427223      12.16101350      15.84058019       2.72800000       0.13990669       0.17979218       0.21614584
Fe      13.19922642      10.32144375      11.21396989       1.99000000       0.27812727      -0.18079297       0.44122141
Fe      11.57690826       9.60196328      10.03090819       2.05100000      -0.68580807      -0.13972936      -0.51085863
Fe      13.69895650       7.05072221       7.55740619       2.73500000       0.18241082      -0.03971170      -0.15785674
Fe       9.88960898      15.77261646       8.28648090       2.75100000       0.16215257       0.26467629      -0.24909697
Fe      15.34140529      14.81746612      10.77985164       2.85400000       0.11082785       0.40969205       0.12840565
Fe       8.83942801      14.63011062      14.20986484       2.67400000       0.19882273       0.21366717       0.02187771
Fe      15.25546537       8.75248352      10.47424877       2.42700000      -0.00501617       0.24131351       0.51374988
Fe      13.19607773      11.11682712       6.32764894       2.48100000       0.50647383      -0.42893598       0.13885489
Fe      13.08444088       7.45183004      10.36344143       2.58500000      -0.06755646      -0.07083737       0.10411475
Fe      10.88778572       6.57020316      13.97941587       2.62700000       0.34550553      -0.57305942      -0.07169299
Fe      15.08456983      10.79563517      12.53527123       2.36800000      -0.47099744      -0.03372788      -0.30822533
Fe       5.30915522       9.28194419      13.31861765       2.91500000      -0.02388970      -0.09682132       0.05103750
Fe       5.14293417      11.72574794      12.97662673       2.79500000      -0.35402558       0.16354799       0.29874193
Fe      13.20545427      14.21481741       9.70068236       2.13500000       0.53231292       0.09168349       0.11336534
Fe      17.22047986      10.29304655      10.98404608       2.75600000       0.17823590      -0.15921011       0.19979328
Fe      12.29810579      15.91056900       8.20280675       2.72100000      -0.06874507       0.26733626      -0.14524927
Fe      13.36240865      16.54592927      10.27716112       2.84500000       0.14785235       0.24101851       0.07995053
Fe      11.47889278      12.75218144      11.01080085       2.72500000      -0.18355924       0.42680132       0.21606465
Fe      10.77645391      17.49821372      10.08810873       2.90700000       0.03664219       0.17349308      -0.02702582
Fe       6.99718591      12.61833012       6.38349146       2.98800000       0.57838346      -0.00714138       0.18990314
Fe       9.54331233       5.23107955      10.15193671       2.80800000      -0.24992973      -0.17871198       0.07883594
Fe      12.74254649      12.41887191      13.36036974       2.63800000      -0.25080798       0.12359856      -0.06012567
Fe      15.27145351      13.25533055       8.99060733       2.44500000      -0.07338177      -0.21437386       0.11999926
Fe       9.79525124      12.48799177       5.09905453       2.90100000      -0.47375002       0.13882867       0.14115095
Fe       7.23052589      14.02766152      10.65329643       2.04900000      -0.40088507      -0.06701471      -0.19121418
Fe       5.91660891       7.93381872       6.54838728       2.86000000       0.08600319      -0.25062601      -0.34632877
Fe      17.23889544       7.74901351      10.06083942       2.91600000      -0.09608851      -0.00927532       0.20416815
Fe      17.30458632      11.95890982       9.13445166       2.85000000       0.12050181      -0.04598195      -0.13737755
Fe       8.60426932      16.17579604      10.37345546       2.60700000      -0.03551738      -0.09096039       0.00037274
Fe       5.27233095      11.06809866       8.73128606       2.81400000      -0.46983507       0.05123853      -0.07487151
Fe      12.91873052      11.72170984       8.99136551       2.69300000      -0.12148856       0.15285472      -0.14266387
Fe       7.06213389       6.48328911      13.43492247       2.88300000      -0.12378546      -0.17395495      -0.18126084
Fe       5.72846641       8.51139317       8.87856014       2.62400000      -0.06727703       0.06829169      -0.15418685
Fe       6.34279409      13.69679784      14.70574965       2.93400000      -0.13601468       0.13387346       0.38538921
Fe      11.28010870      14.66801828      13.05537967       2.03400000      -0.28002197      -0.49916524      -0.34564168
Fe      12.85442145       7.80111316      14.64531257       2.65300000       0.20039684       0.34959004       0.30723787
Fe       9.58260438       9.10287143       8.79048628       2.05200000       0.76579526      -0.05798897       0.19345061
Fe      13.34724507      14.80366144      12.07901766       2.38700000      -0.12650372       0.09764194      -0.02682854
Fe       6.55546390       8.05341692      11.50803372       2.52000000       0.10818171      -0.00965211      -0.08702905
Fe      13.98371264      12.64302136      11.23510868       2.35300000       0.16075523      -0.10684544      -0.47349706
Fe       8.62330414      12.39962990      15.33817349       2.73300000       0.12430272       0.08283090      -0.00184798
Fe       9.07807780       7.17717912      12.21475171       2.47600000      -0.11560483      -0.44231164      -0.03718683
Fe      12.80204068      10.05936615      13.89181273       2.52100000      -0.08118139      -0.09665203      -0.15535527
Fe      11.99681541      16.84010673      12.37068778       2.86800000       0.06557247       0.36909866       0.01581633
Fe      14.78224596      11.64654391      14.78159002       2.75000000       0.03959668       0.05899159       0.07343466
Fe      13.04554963      14.51215886      14.59061064       2.91200000       0.21681764      -0.22933320       0.06584655
Fe      11.27250559      14.56297428       6.38136131       2.84400000      -0.38376722       0.12735485      -0.25703676
Fe      14.66699206      15.46929867       8.23463776       2.91400000       0.12433658       0.23347829       0.14101383
Fe       7.63841357       8.78642711      13.68822808       2.31100000      -0.08879380       0.02414946      -0.16612477
Fe       9.10893596      13.59114477       7.17508294       2.54400000       0.21286423      -0.26244611       0.41622027
Fe      15.13676234      11.03380443       9.94500697       2.31900000       0.32723063       0.33648817      -0.51047364
Fe       8.70034868      11.92758988      11.09026317       2.45800000      -0.49850725       0.12720773       0.31363714
Fe       7.26415227      15.58687501      12.62663706       2.80800000      -0.22545306       0.15358085       0.14263666
Fe      15.21871588      11.40309396       7.46165492       2.71700000       0.23404353       0.41241752       0.37407065
Fe      17.06904389      11.32490119      13.32571780       2.87900000       0.18983387       0.10796235       0.20256249
Fe       8.79284115      10.85807345      13.42174791       2.00600000       0.37516698      -0.35635425      -0.05043892
Fe      15.05238759       9.27749762      14.68695013       2.70700000       0.14772629      -0.03407195       0.13583627
Fe      15.01200431       6.38648158       9.47380621       2.68100000       0.08092372      -0.20986618      -0.29382934
Fe      11.13629387      12.18448263       7.08711199       2.14900000       0.20759007       0.60523527      -0.66146338
Fe       9.53051585       6.48446263       7.97839536       2.63600000      -0.05247392       0.57175943       0.19893422
Fe       7.44652479      12.32274516       8.65038539       2.47500000      -0.07545352       0.28060305      -0.12772704
Fe      13.14346835       9.85486222      16.27899857       2.89400000      -0.20628819       0.00967115      -0.36922420
Fe      15.03225958       9.22015463       6.44228803       2.81000000       0.11366442       0.01750970      -0.25274044
Fe       7.48925319      15.00617326       8.39040619       2.81100000      -0.31175893       0.21175603      -0.42142441
Fe      11.04932965      10.45670290       5.28560798       2.78600000      -0.16874064       0.26944729      -0.42646626
Fe      11.81657449       5.69759498       9.05143014       2.84300000       0.22941457      -0.33880851      -0.10858130
Fe      10.84056060      13.52151069      15.22910193       2.67100000       0.18165931       0.34776900       0.57212492
Fe       6.71021945      11.00341082      14.66198724       2.81200000      -0.48510306      -0.05025988      -0.12730237
Fe      15.41392456       6.64081016      11.80443418       2.73200000       0.25746104      -0.26862571      -0.36685724
Fe       9.19313819       5.00000000      12.98737770       2.91600000      -0.01707933       0.29317100      -0.01652558
Fe      16.48098220       8.73264566      12.74940701       2.82200000       0.16688953      -0.15410054       0.01163919
Fe      15.17559849       6.94892647      14.23665679       2.88800000       0.25931462       0.06081748      -0.00405537
Fe       7.39800346      10.04584040       9.52746613       2.59300000       0.34362406       0.20504836       0.32203561
Fe       7.40305875      12.91338302      12.99335153       2.40500000       0.54042611      -0.47297360      -0.82714686
Fe      11.64811066       8.17756082      12.14774727       2.40000000       0.14659803       0.08905089       0.23328967
Fe       8.22395073       6.80908625       5.95481790       2.93800000       0.10018355       0.18225278      -0.26655838
Fe      10.99625944      10.63362393      12.18152418       2.39200000      -0.25201971       0.45073788       0.30892359
Fe       8.04044731       7.42373654       9.80313842       2.45200000      -0.17027645      -0.20757000      -0.30800461
Fe       8.14380441       9.80258642       5.17177156       3.02700000       0.33055535      -0.23929754       0.49874191
Fe      11.62819519       7.88933557       8.22258686       2.08300000       0.35216802      -0.13071029       0.04005645
125
Lattice="21.24946581 0.0 0.0 0.0 22.834537670000007 0.0 0.0 0.0 21.72600815" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="17.77374073960281 0.8102732542279886 1.7746871562063238 0.8102732542279886 15.485801469534255 3.603281116557845 1.7746871562063238 3.603281116557845 11.540738306177953" energy=-922.97117918 stress="-0.0005005107798911654 -2.281739698694772e-05 -4.9975414046436204e-05 -2.281739698694772e-05 -0.0004360821216147408 -0.00010146885049341498 -4.9975414046436204e-05 -0.00010146885049341498 -0.00032498864559639445" free_energy=-923.3052988 "energy_our GAP"=-926.728454429956 "binding_energy_our GAP"=-3.9330563973051698 "energy_GAP Dragoni"=-432502.73407073604 "binding_energy_GAP Dragoni"=0.7648732330367238 "energy_EAM Mendelev"=-436.3970337015774 "binding_energy_EAM Mendelev"=-3.491176269612619 energy_Finnis-Sinclair=-451.4716400821036 binding_energy_Finnis-Sinclair=-3.611773120656829 pbc="T T T"
Fe       5.01581196      10.51070073      13.19001385       2.89300000      -0.06859291      -0.34304065      -0.00421916
Fe      12.54929135      13.44618618       7.42937822       2.57400000      -0.11003597       0.12008357      -0.00088763
Fe      15.15306199      13.60398694       8.19566012       2.82300000       0.14381185       0.31405513       0.00036896
Fe      13.38964815      12.73345354       9.61388967       2.29700000       0.13885715       0.14172934      -0.03491509
Fe      11.86272857       9.49982337      14.62561308       2.40500000      -0.29560857       0.38415283      -0.60146171
Fe      10.24990081       5.70380724       9.12738129       2.77600000      -0.08094402      -0.34655353      -0.24693299
Fe       8.22962538      13.12157368       7.84414964       2.49400000       0.59888834       0.00802417       0.38906626
Fe      11.00161509       5.00000000      11.71048558       2.87300000       0.06871372       0.02287311       0.01784460
Fe       6.88589264       6.47562228      12.50056041       2.88600000      -0.40271150      -0.32818343       0.21853950
Fe       9.80368926      16.92727024      13.92813033       2.83000000      -0.00656600       0.09509394       0.14102856
Fe      15.63752071      11.92594821      10.00522432       2.69100000       0.48147492      -0.14927723       0.25384429
Fe      12.93371700      11.84116855      14.47943722       2.28700000      -0.08337784      -0.01868593      -0.20773087
Fe       7.60168532      10.52151370      12.60565552       2.62300000       0.12061341       0.18799000      -0.08414856
Fe      10.94995130       7.18015194      11.00197220       2.51100000      -0.05070124      -0.01688337      -0.24689272
Fe      10.40152362       9.64485995      16.63114147       2.74100000      -0.00629574      -0.08917780       0.12443561
Fe       7.93421383       8.32261287      13.77132844       2.07300000       0.10318354       0.31717572       0.11237322
Fe      11.22371589      11.97559755      10.67045884       2.47700000       0.00390470      -0.18097357      -0.27563418
Fe       6.60682953      12.66846587      16.10510594       2.90200000       0.16078196       0.19242849       0.03229070
Fe       8.33421316      12.09638106      10.40082588       2.44900000       0.10361437      -0.04083588       0.30394973
Fe      15.42262667       9.51347854       9.34082039       2.87000000       0.16150752      -0.15769482      -0.02689078
Fe      10.27570259       8.65883763      12.93773052       2.30800000      -0.45504129       0.46231589      -0.12238840
Fe      11.61024462      15.65387483       8.09676775       2.38300000      -0.08629403       0.20490982       0.21115592
Fe       8.91382672       8.91533673       5.50608752       2.85400000      -0.03405082      -0.04850497      -0.11970278
Fe       8.47641093      11.17176598      16.63888111       2.74700000       0.08689257      -0.06720593       0.16724124
Fe      10.54646790       9.54029122       7.26489249       2.43300000      -0.25324400       0.01272560       0.39413989
Fe       6.79296595       7.40120651       9.86604069       2.71700000      -0.00799958      -0.04732075      -0.08824051
Fe      11.96086953      11.20152742       8.48558120       2.26400000      -0.10197769       0.43364079       0.60479269
Fe       9.37610728       8.05196095       9.25867325       2.48900000       0.31786854       0.31580389       0.20779995
Fe      10.37208702      16.87359578       6.48297227       2.87800000       0.09686726       0.15869730       0.12448090
Fe      13.87713149      12.36935944      12.01064679       2.63700000      -0.30889718      -0.19255483       0.17771884
Fe      14.37790375      11.30741439       7.89129548       2.65000000       0.13777376       0.16905675      -0.00457589
Fe      11.65373205      10.83020207      12.57927090       2.26800000       0.06413623       0.03269514       0.62131218
Fe      12.17158044      17.65945125      12.79969222       2.78800000       0.05195789       0.22916963       0.11405917
Fe      16.24946581      12.97689362      12.49186956       2.78900000       0.27743523       0.23527470       0.11490952
Fe      12.25965358      11.20104043      16.72600815       2.81400000       0.12953001       0.00856160       0.29516635
Fe      14.93229577       8.34901995      11.83916648       2.78100000       0.45463365       0.17820837       0.03681534
Fe      14.17412315      16.72735075      14.05562680       2.84500000      -0.04722732      -0.12348505       0.10875798
Fe      15.89142284      10.58280662      11.94496890       2.73600000      -0.04277926       0.21077112      -0.17623924
Fe       5.79320197       8.26090110      14.30140202       2.89700000      -0.32991640      -0.15271555       0.23223365
Fe      13.40298414       6.41196900      12.08840072       2.79900000      -0.13766285      -0.38679534      -0.27104653
Fe      12.16650638      15.41103607       5.64594104       2.85300000       0.03430968      -0.14821961       0.06626802
Fe       6.60129404      15.21622226       8.33335228       2.81900000      -0.20860446       0.17872879      -0.42154944
Fe      13.51333055       7.92151412       9.91537529       2.58100000      -0.06848283      -0.60133149      -0.00294423
Fe      11.80902687      13.36281712      12.99195982       2.47500000      -0.16265345       0.06327236      -0.19404381
Fe       7.49430462      13.44080504      12.21441910       2.61700000       0.27037444       0.13206312      -0.23937915
Fe       6.03240423       8.71830788      11.86995332       2.59900000      -0.11049082       0.41834342       0.02860531
Fe      13.87192019      10.17760493      13.12241250       2.22900000       0.54012163      -0.15144107      -0.02935419
Fe      13.59811511      10.36827188      10.43780377       2.60400000      -0.33132286       0.23939654       0.29211632
Fe       9.96978418      17.83453767      11.44796280       2.88800000      -0.05074822       0.09028531       0.06548863
Fe      15.39812097      11.76457896      14.31064849       2.63400000       0.13473378      -0.02534263      -0.46299373
Fe      13.76516087      15.38146128       9.28785938       2.39200000       0.34387619       0.32056757      -0.18030840
Fe      11.73009836       6.84483206      13.69712943       2.68400000      -0.10596566       0.03108703       0.17853815
Fe      13.79345673      15.26909905      16.00974845       2.92000000       0.12846500       0.01546279      -0.21514203
Fe       6.70621456      10.46105042      14.98715754       2.60700000      -0.21742683       0.05356965      -0.31240431
Fe       9.40101878       6.28568098      13.04312800       2.61000000      -0.07704093       0.11078298       0.02360141
Fe       9.59348289      11.93485390      12.79488272       2.00900000       0.38578652      -0.07960449      -0.55209675
Fe      11.81302207      17.54543848      15.18016986       2.86200000       0.36189985       0.28761148       0.20879654
Fe       6.02766193      15.15663349      13.18591065       2.91000000       0.01722478       0.22575981      -0.10785451
Fe       6.63616409      11.07730654       8.41776902       2.57100000       0.36707643       0.33155040      -0.02742181
Fe       8.22434397      14.44111453       9.95600098       2.31000000      -0.19508128       0.37158881      -0.05782115
Fe       8.25561245      10.97522928       6.55477939       2.52600000      -0.17273609      -0.50701320      -0.05695812
Fe       5.33479417       9.41022546       9.66340669       2.84300000      -0.42676030      -0.18967962      -0.32145052
Fe      14.03949517      13.96386797      13.94334734       2.43600000       0.05037796       0.12029848      -0.02640302
Fe       7.97395323       8.72285809      16.20376945       2.91500000      -0.11241539      -0.11250856       0.13253606
Fe       6.29597924      15.47794619      10.79949222       2.73200000      -0.55542063      -0.21422126       0.13116955
Fe      10.08742260      14.42923875       6.46078473       2.41800000       0.56070393      -0.00738642      -0.02731831
Fe       8.02426071       6.33453880       8.15964346       2.81900000       0.03699758      -0.22121006       0.07169841
Fe      10.38982764      17.80026928       8.81956430       2.90300000      -0.08243438      -0.00338636      -0.02933738
Fe      12.22946099      17.12314329      10.36490745       2.59100000       0.12033739      -0.64113107      -0.23818955
Fe      11.75014907       7.37362749       8.31325125       2.61100000      -0.07404363      -0.03767668       0.11283222
Fe       9.22598559      13.48966835      16.35859507       2.80900000       0.14198343       0.24190627       0.24277236
Fe       8.42888748       8.05551587      11.50847937       2.19700000       0.48156454       0.24146039       0.09667556
Fe       8.05210502      16.98564508       9.97368105       2.84100000      -0.10667309       0.38187242      -0.16323393
Fe       7.77403684       8.81350911       7.72697380       2.74700000      -0.09453907       0.22860742      -0.21087146
Fe      10.94345675      15.71120561      12.23224451       2.09600000       0.37229623       0.39913636      -0.03397342
Fe       8.50331954       5.85384454      10.74183129       2.71000000       0.60624716      -0.33523571      -0.50839329
Fe       5.91159868      11.32690636      11.09972994       2.56400000       0.04384595       0.40369125       0.12224879
Fe      10.41812021      13.51386942       8.90595296       2.55100000      -0.31980614       0.03206616       0.29031217
Fe       9.76551680      14.27694282      13.95694359       2.50900000       0.40646510      -0.26458196       0.00454227
Fe       8.85373019      12.77351545       5.21962447       2.82900000      -0.20727677       0.27676043      -0.34264578
Fe       9.66445819      10.12124426      11.12564613       2.34100000       0.48762678      -0.49263838       0.37314573
Fe      12.08547511      15.50322072      14.25396416       2.21200000      -0.13402933      -0.01603264       0.24930181
Fe       5.91164937      12.65746009      13.69495638       2.63100000      -0.40117015      -0.13852361       0.37049833
Fe      13.07399138      17.41064004       8.03950206       2.93500000      -0.23975087       0.05759851       0.15468787
Fe      16.04279058      14.23053126      14.96384338       2.86900000      -0.21561106      -0.10913489       0.02844354
Fe      14.25739639      12.76200622      16.20611556       2.84400000       0.02192422       0.20853504       0.35030724
Fe       7.71113356      14.82370401       6.13295927       2.85200000      -0.14469436       0.03639232      -0.14733466
Fe       9.97130439       7.66899815      15.17300054       2.67100000       0.00428487      -0.07361864       0.15441305
Fe       9.86124431       7.24672427       6.90056624       2.71700000      -0.09810865      -0.32343547      -0.27303655
Fe      14.09649500      10.04300026      15.65767600       2.76700000       0.22077919      -0.16999385       0.26174563
Fe      14.20601466      12.91947726       5.93512475       2.92000000      -0.02046700       0.34278650      -0.27543855
Fe       7.59165108       9.73342672      10.06168413       2.25000000      -0.50701252      -0.18802648       0.29168929
Fe       5.00000000      13.54738794      11.61694999       2.89000000      -0.22069908       0.01339234      -0.06317961
Fe       9.37859379      10.87918486       8.79235811       2.43300000       0.15594001      -0.18987859      -0.12580572
Fe      12.59285744      11.03751105       6.18655643       2.63300000      -0.06688952      -0.12142394      -0.21876036
Fe       8.39115473      15.85443406      12.18664526       2.72800000      -0.07121385      -0.45281755       0.11469721
Fe      10.59561457      11.89957213      15.13637346       2.40500000      -0.12421389      -0.14629838      -0.04596042
Fe      10.15544305      15.79611379      10.08376241       2.17500000      -0.33282002       0.05641680      -0.03917541
Fe      10.39806390      10.76092447       5.00000000       2.79300000      -0.08178177      -0.22051362      -0.28625174
Fe      11.46097108       9.31355357       9.81308302       2.39300000      -0.37523395       0.40403371      -0.00056135
Fe      12.50977542       8.62169476      12.07883484       2.34000000      -0.20129941       0.20498007       0.11780214
Fe      14.09546748      15.40473391       6.91516983       2.79900000       0.20294074      -0.16024429      -0.10957809
Fe      11.91212669      13.69528060      15.83658356       2.66000000       0.19040436       0.02789397      -0.23795178
Fe      11.62965750      13.03310573       5.10433033       2.83400000       0.04202129      -0.03858168      -0.28490561
Fe      10.41397855      12.09873465       6.96164512       2.26100000       0.06735071      -0.23678761      -0.21755642
Fe      12.61720911       5.64872089       9.93750034       2.81900000      -0.13290099      -0.02858524      -0.07442978
Fe      12.06181657      14.34906841      10.50940876       2.28400000      -0.21124370       0.14287500       0.08562289
Fe       6.32065904      12.90484520       6.73506950       2.90000000      -0.26026220      -0.09986702      -0.14272688
Fe      13.39251908      15.50434035      12.08116124       2.39200000       0.19694791      -0.04588905       0.05382260
Fe      10.35742435      15.64082324      15.90817986       2.82000000      -0.26544699       0.15833358       0.39746066
Fe       7.73135542      14.78662250      14.80057949       2.80700000      -0.47396008       0.13297044      -0.04476142
Fe      13.17548674       9.24124357       7.81470725       2.67600000       0.22304058      -0.34988822       0.32068284
Fe      15.91069321       9.33877771      14.10075529       2.88800000       0.11645154      -0.15537194      -0.01963619
Fe      15.78187784      15.39176854      12.84806959       2.77200000       0.33981245       0.24801709      -0.03095552
Fe      14.62373814      17.04138635      10.88435500       2.95700000      -0.14789786      -0.26837180       0.09408753
Fe      13.86671777       7.98417760      14.16841078       2.71600000       0.07715496      -0.43716705      -0.02207272
Fe       8.18836116      12.40615870      14.45214382       2.13300000      -0.51776864      -0.28490352       0.28179992
Fe       9.22305740      10.12471715      14.55913935       2.37800000       0.36756644      -0.05125050      -0.44283518
Fe      12.31816473       8.00465098      16.18195878       2.84900000       0.12196046      -0.23924555       0.23954381
Fe       7.77080487       6.40470771      14.91120445       2.87500000      -0.00140857      -0.10499543       0.10843717
Fe       8.93310564      15.76074935       8.02941029       2.41100000       0.26484678       0.04370016      -0.13287967
Fe      11.84169641       8.68024818       5.68852562       2.91600000       0.01811782      -0.36111291      -0.23170757
Fe       9.85944040      13.82306318      11.50461406       2.14400000      -0.05528386      -0.28245842      -0.59141376
Fe       6.21749175      13.19023607       9.49681039       2.62100000      -0.28753052      -0.00940349       0.27967302
Fe      15.04030839      14.16335536      10.83245712       2.56500000      -0.04775940       0.31708697      -0.06747875
126
Lattice="22.18208163 0.0 0.0 0.0 21.978674260000002 0.0 0.0 0.0 22.47865331" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="16.49204281689242 -0.7365413340429646 4.385808777400873 -0.7365413340429646 12.228763142401492 0.7282403530883413 4.385808777400873 0.7282403530883413 3.7650112540040865" energy=-931.18495893 stress="-0.00045189428593614395 2.0181782445342745e-05 -0.0001201744348908677 2.0181782445342745e-05 -0.00033507723994370746 -1.995432936977731e-05 -0.0001201744348908677 -1.995432936977731e-05 -0.00010316411927011438" free_energy=-931.49686062 "energy_our GAP"=-934.238199832306 "binding_energy_our GAP"=-3.9338176494235064 "energy_GAP Dragoni"=-435962.79368401616 "binding_energy_GAP Dragoni"=0.7645737035586535 "energy_EAM Mendelev"=-440.4301622819621 "binding_energy_EAM Mendelev"=-3.495477478428271 energy_Finnis-Sinclair=-455.7093589877879 binding_energy_Finnis-Sinclair=-3.616740944347523 pbc="T T T"
Fe      16.44365637      12.77365271      14.31176843       2.86800000       0.23462097       0.05893165       0.19386386
Fe      10.84925826      14.30131487      11.31153819       2.50900000       0.01133129       0.20487341      -0.74549871
Fe      14.41614609      14.56246499      15.00135458       2.97800000      -0.40297936      -0.21561278      -0.10626606
Fe       8.07706732       7.56507375      16.84595168       2.89900000      -0.36256409      -0.11830274      -0.14621778
Fe       8.12020456       7.44377043      12.66486107       2.31900000       0.16551404       0.56073173       0.22530446
Fe      13.67830391       8.44337830      11.08772645       2.55600000       0.18318952      -0.01546512      -0.00662356
Fe       6.31344013      14.06405389      13.59221606       2.76200000      -0.33613020      -0.24151344      -0.09673028
Fe      10.89133632      12.03958996       9.83427212       2.30000000       0.30997613      -0.00322231       0.00991516
Fe       6.80433975      11.27942385      10.03553753       2.40300000       0.20693817       0.53351311      -0.59409973
Fe       7.57354362       7.36381326       9.96076797       2.73100000       0.12287485      -0.61925305      -0.04590733
Fe       7.19539360       9.76907011      16.16821065       2.77800000      -0.34209124       0.32527202      -0.02993925
Fe       5.28333535      10.21854761      11.63050596       2.75700000      -0.00922655       0.09242745       0.43081900
Fe       8.14045486      10.24378333       6.24025804       2.73300000       0.03257525      -0.13065757      -0.14320739
Fe       9.92748994      16.87916951      15.20947966       2.84900000       0.18377508      -0.02396938      -0.07177638
Fe      13.29381377      10.75810542      17.45279250       2.83900000       0.13711791      -0.11093388      -0.02315159
Fe      13.52259084       5.75651640      10.52972072       2.80400000       0.28195003      -0.13265838       0.06102273
Fe      11.49138340      10.41181126      11.56816116       2.30900000      -0.27466098      -0.32760157       0.06436720
Fe      14.16663399      12.29896049      13.80676448       2.43000000       0.10872234       0.09666344       0.39688682
Fe      15.05266702      11.60381415      16.00321157       2.75600000       0.39331327       0.36006953       0.30484873
Fe      12.62428224      12.60472268      11.85963131       2.19500000       0.03744575       0.04968350      -0.66478369
Fe       9.26111667       8.09242965       6.66601598       2.74800000       0.27981844       0.11512020      -0.09127716
Fe      12.32417116       8.86458018      13.08312745       2.39000000      -0.50869779       0.05292181      -0.46871002
Fe      15.23791381       6.65196766      11.91491017       2.81700000       0.19447681       0.00613253      -0.04063821
Fe       6.09288764      13.33078597      11.21492652       2.76800000      -0.24748197       0.03821973      -0.12932386
Fe      10.93520282       9.36784489      14.90191633       2.30500000       0.23817638      -0.43568677      -0.14237451
Fe       9.49157885       6.08600567      10.80667690       2.53900000      -0.14999583      -0.04907217       0.12570311
Fe      12.97615316       6.44953543      12.92224183       2.62400000       0.15740296       0.09101888      -0.14932976
Fe       9.25446791      14.75960863      16.20258065       2.62200000       0.18877943      -0.00740982      -0.12811336
Fe       7.27845233       5.64224319      11.72366017       2.86700000      -0.61396511      -0.59710006      -0.12481789
Fe      14.54344443       8.16651991      13.76316800       2.59900000       0.01672568       0.16325450      -0.19238277
Fe      12.01711030      14.83020926       7.14615467       2.76000000      -0.13217400       0.23919756      -0.01934902
Fe       9.75100795      11.81969809       5.47040020       2.69000000      -0.23238622       0.32536775       0.10573126
Fe      12.55575066      11.12656359       8.03732402       2.01600000       0.38516769      -0.61786031      -0.20358203
Fe      14.07888970      16.34971910      12.64507636       2.80100000       0.12327391      -0.09186139       0.44686335
Fe       6.50147939      13.19093360       8.56571614       2.82500000      -0.33713339       0.25323495       0.14380563
Fe       7.49635854       9.36693918      11.27793536       2.24600000       0.18325569       0.50973369       0.18422084
Fe       5.82526720       7.92717918      12.27753838       2.86100000      -0.13563698       0.01235731      -0.26524276
Fe       9.11878685      11.09147928      14.76667418       2.45500000       0.03897077      -0.28286945      -0.22235235
Fe       6.91335864      14.10220433      16.03384015       2.87100000       0.01682101       0.03290772      -0.01391559
Fe       5.00000000       9.75188470      14.44178001       2.92700000       0.38249175      -0.12805574      -0.21873318
Fe       8.67238067      12.31480686      16.65234827       2.81400000       0.02822196       0.15609416       0.37310292
Fe      12.73542015      13.37835134       9.21715670       2.42700000      -0.85706587      -0.65825887       0.20684348
Fe       5.87545355       8.98202450       9.51618203       2.82400000      -0.39416116       0.08348764      -0.12547371
Fe       9.39059616      15.98331083      10.16454386       2.72000000       0.03614035      -0.30123587       0.13934385
Fe      10.63179160      13.08184235      15.02461283       2.33000000       0.14767089      -0.16236968       0.08335229
Fe      15.42547232       7.71623249       9.63244480       2.89200000      -0.10165728      -0.22004584      -0.02766808
Fe      10.13380799       7.47287531       8.78700234       2.55900000       0.08361406      -0.08944508      -0.36430006
Fe       8.46163952      13.37152133      14.25227867       2.33900000      -0.34003832       0.20795130       0.20098426
Fe       8.37286296       9.42945277       8.82002687       2.48200000       0.09273666       0.46088923       0.31334449
Fe       9.15565374      10.92380070      10.55185885       2.22600000       0.05397166      -0.19429384       0.43734645
Fe      11.59170693      13.49375954       5.12895207       2.85400000       0.23679321      -0.03666492      -0.08343557
Fe      11.29459895       5.39060247      14.47342624       2.86500000      -0.09061887      -0.10616349      -0.03217428
Fe      10.05110940      12.51923583      12.51397781       2.46600000      -0.25062943      -0.54321154      -0.00606456
Fe       9.66445439       8.51061362      10.94321764       2.31800000       0.22867745       0.14212539       0.18774800
Fe      14.31409226      10.35263904       6.49663689       2.72700000      -0.01146076       0.09298039      -0.40100003
Fe      17.18208163      13.64986276      11.24364371       2.83100000       0.20897686      -0.02358285       0.11300515
Fe       7.90817300      15.78028618      14.41426030       2.82400000      -0.12493266       0.17018688      -0.24345685
Fe       7.01041593      15.34748367      10.15003324       2.88800000      -0.09270163      -0.08002778       0.09462442
Fe      15.26997487      14.22001474      12.74594012       2.57500000      -0.39008483      -0.65346115      -0.13524578
Fe      13.87548306      16.97867426      10.30997521       2.84900000      -0.26172519      -0.08927393      -0.07578479
Fe      15.50804366      10.23605122      10.31345578       2.15700000      -0.18650703      -0.00919104       0.01951322
Fe       5.22637697      11.89449362      13.23493494       2.74200000      -0.20525835       0.08852515       0.08954286
Fe       6.49389371       7.76824831      14.72883265       2.78700000      -0.12752462       0.13964168      -0.06580497
Fe      11.46957790       5.00000000      11.74490489       2.78600000       0.06223653      -0.23637976       0.44316135
Fe      11.07232347      12.59339498       7.37806072       2.14200000      -0.07872791       0.54008671      -0.82929004
Fe      13.88113112       9.33268153       8.72916614       2.17200000       0.39541978       0.11639384      -0.11845221
Fe      11.78641854      11.43017222      13.80640283       2.41200000      -0.00232376      -0.42975977      -0.11084759
Fe      10.27922896      14.13139778       8.88957190       2.28900000      -0.00881147       0.56004931      -0.42830715
Fe      12.05014382       8.86266971       7.07020170       2.28300000      -0.09956677      -0.19352706      -0.03483789
Fe      10.53607058       9.45926785       5.18336229       2.83400000      -0.39848860      -0.27330258      -0.23422885
Fe      16.49188318      13.84139439       8.88495548       2.87200000      -0.26417160      -0.17228764      -0.08522112
Fe       7.13830565       9.86559893      13.58313692       2.38000000      -0.62406015      -0.05931391       0.15157897
Fe      12.60784273       7.53995842      15.13725741       2.65900000       0.15159236      -0.28410703      -0.03224927
Fe      10.49673947       7.19234096      13.24615887       2.63000000       0.09306335       0.40255950      -0.17336034
Fe      14.92962300      11.91733698       8.41439320       2.56100000      -0.05782990       0.01201049       0.25749240
Fe      10.33864192       7.16714396      15.97011973       2.66800000      -0.06194571       0.00144655       0.18354480
Fe      14.37580198       7.94466770       6.87200363       2.94200000       0.12899026      -0.14756326       0.16680449
Fe      11.47187799       9.35047774       9.47713264       2.42500000       0.37733654       0.35943832       0.11119796
Fe      14.65794459       8.79960765      16.23380261       2.91700000       0.07082339      -0.12701071       0.32485517
Fe      12.08514153      16.56852879      14.17986521       2.78000000      -0.01372846       0.53407477      -0.05984780
Fe       8.11453158      14.85372673       8.09041354       2.64600000      -0.17563784      -0.17600746       0.15200217
Fe       9.38265100      16.85608537      12.52386531       2.87800000       0.08289936       0.01844500       0.24029191
Fe      13.37791707      14.71981867      11.09944833       2.30700000      -0.11949788       0.53470622       0.03912418
Fe      13.02138683       8.93181124       5.00000000       2.85300000       0.13331707      -0.21864641      -0.19373547
Fe       9.50129917       9.52589499      16.94870675       2.74400000      -0.11428651       0.05842548      -0.02416439
Fe       7.47733986      12.78355313       6.14314006       2.89000000      -0.17678353      -0.06278105       0.20394091
Fe      17.10557465      11.69018406       9.68502165       2.83700000       0.41468606       0.24636217       0.13051574
Fe      13.31260720      10.11958641      15.09712909       2.42600000      -0.33720127       0.37961215      -0.40724183
Fe      10.22953865      15.03596086      13.68222423       2.41400000      -0.23391296       0.05315926      -0.03077443
Fe      10.82635537      13.31528075      17.47865331       2.88400000       0.15036203      -0.02200920       0.22343757
Fe       8.43321715       6.18784176      14.78320637       2.77600000       0.23607148      -0.20003142       0.11389793
Fe      12.91619135      12.77369404      15.91222794       2.59100000      -0.03437173       0.09601444      -0.37183532
Fe      16.34841743      11.58782967      12.22948687       2.65200000      -0.18110900       0.09375442       0.22985998
Fe      11.65884012       7.26266834      10.91933956       2.43100000      -0.28228914       0.41821006       0.12154206
Fe      14.91374830      12.84241732      10.70416929       2.54500000       0.02378110      -0.16360214      -0.23691084
Fe      15.78430331      10.20299745      14.22332507       2.75400000       0.18742129       0.25296406       0.28525842
Fe       9.32966288       5.01825087      12.94690249       2.75300000      -0.04407212      -0.28915350       0.04662900
Fe      11.93946041      15.86904418       9.39143449       2.60500000      -0.04434721      -0.03403705       0.04655816
Fe      13.57789267      12.95604365       6.73204796       2.81600000      -0.19388120       0.33467180      -0.18532614
Fe      14.28970758      14.81661648       8.66223472       2.73900000       0.79688148       0.68759732      -0.21348335
Fe      13.26771209      11.10165033      10.19736546       2.00800000      -0.14539991      -0.57633068       0.43500068
Fe       8.78443588       8.57598110      14.73285134       2.26500000      -0.05359809      -0.42524738       0.41481335
Fe       6.69713157      11.86885738      15.06576281       2.56600000       0.00614842      -0.03203753      -0.20355663
Fe      11.36111451       6.70467366       6.79223122       2.93300000       0.15335064      -0.26523516       0.08997135
Fe      11.70079725      15.00129645      15.92456965       2.75200000       0.29607831       0.39349517       0.06188564
Fe      10.04199908      16.26191961       7.76311505       2.87800000       0.25938676       0.13238574      -0.12800131
Fe      15.68727360      15.45090516      10.63787981       2.75800000       0.06498362      -0.07255183       0.04665409
Fe      11.71332332      16.43923060      11.78895076       2.65900000       0.21639161       0.25550248       0.21556355
Fe      10.23409198      10.32733608       7.51406099       2.54000000       0.22396554       0.20117878       0.27287079
Fe      16.12500071       9.68572632       8.03717266       2.90900000       0.25329473      -0.06555569       0.08405062
Fe       8.65874458      12.12434168       8.03677149       2.62400000       0.01617882      -0.26376986       0.64300084
Fe       8.23576257      14.67253082      12.12880159       2.52700000      -0.12744292      -0.03040801       0.13530613
Fe       6.40693648      10.78471659       7.76588370       2.79700000      -0.00660910      -0.09551571      -0.23126050
Fe      12.88310035       7.10630729       8.71501047       2.52000000      -0.19147458       0.57279949       0.00570788
Fe      12.15992253      11.15610771       5.65028427       2.56900000      -0.20528181      -0.10877040      -0.01445098
Fe       7.57474699      11.90101200      12.40050779       2.61800000       0.38032590       0.07431244      -0.04549278
Fe       6.95687895       8.34302229       7.42746675       2.84200000      -0.56427833      -0.24477283      -0.08003751
Fe       9.58028332      14.14096229       6.35248773       2.67900000      -0.03105911       0.15890746       0.20565543
Fe       9.56038587       9.85906940      12.85830878       2.33100000      -0.09445746      -0.08278509      -0.61558243
Fe       8.45264449      13.29239475      10.22768898       2.58500000       0.30574814      -0.14185653       0.25013200
Fe      14.10304745      10.45869038      12.40221995       2.43200000      -0.37793254       0.01149190       0.23993283
Fe      11.16489188      11.19327667      16.46309372       2.34900000      -0.09413900       0.08659541      -0.14969550
Fe      11.29823265       5.38777252       9.28547311       2.88200000       0.07546788      -0.30613952      -0.31529823
Fe      12.49309372      14.23639318      13.52952969       2.58700000       0.48610828       0.15068832       0.18911153
Fe      11.87066769       8.82754932      17.04318066       2.80400000       0.65253556      -0.02178558       0.40590613
Fe      16.09814484       8.90826490      12.07101763       2.79200000       0.53185279      -0.26223978       0.07888325
127
Lattice="23.58733321 0.0 0.0 0.0 22.858214880000006 0.0 0.0 0.0 21.54898293999999" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="7.097194702183578 -3.7856610091595657 2.843373915158122 -3.7856610091595657 7.653288500986106 2.9286109567637855 2.843373915158122 2.9286109567637855 8.934044615025194" energy=-938.17750636 stress="-0.0001878991155479979 0.0001002258477094862 -7.52786792880407e-05 0.0001002258477094862 -0.00020262176827789597 -7.753534060306768e-05 -7.52786792880407e-05 -7.753534060306768e-05 -0.00023652994624948157" free_energy=-938.49847756 "energy_our GAP"=-941.9550772583882 "binding_energy_our GAP"=-3.936197874136295 "energy_GAP Dragoni"=-439423.083152272 "binding_energy_GAP Dragoni"=0.7624690093816753 "energy_EAM Mendelev"=-444.6733327809583 "binding_energy_EAM Mendelev"=-3.5013648250469154 energy_Finnis-Sinclair=-459.7821559861014 binding_energy_Finnis-Sinclair=-3.620331936898436 pbc="T T T"
Fe      15.32644169       9.85044399      10.97041952       2.45000000       0.22079106      -0.03048388       0.18562553
Fe      10.09142317      10.34267948      13.93074266       2.22300000      -0.50434755      -0.64054989      -0.11120586
Fe      13.26872015      17.52434881       9.67348981       2.77100000      -0.03473454       0.13256699      -0.00788766
Fe      16.33515236      10.84822168      13.02349187       2.29000000       0.30046933       0.02834275       0.26934625
Fe      13.75015146       5.65703469      11.09593735       2.83500000       0.08984880       0.10747055       0.25057150
Fe       9.05852760       6.91195519      11.61719291       2.60700000       0.23723504       0.09063062      -0.08395259
Fe      12.29265999      10.49235211       7.21700280       2.24700000       0.16930174       0.24716499      -0.90797378
Fe      11.53879333      15.71104347       6.38922885       2.72600000       0.12962000       0.05807536      -0.15775366
Fe      10.00890933       6.49581437      13.80024230       2.89400000       0.29097936      -0.03950198       0.14603868
Fe       7.00830839       7.37123870      12.82314523       2.85800000      -0.05533575       0.22945910       0.16885868
Fe      14.63817953       9.05726012      13.13219754       2.38700000       0.21103530      -0.00400309       0.14640630
Fe      11.73081837      11.23002348       9.43546796       2.45900000      -0.11795082      -0.25513285       0.15332219
Fe      14.13095640      11.64593557      12.87009325       2.41500000      -0.51238477      -0.21739337      -0.18697293
Fe      13.73074055      16.65989993       7.13940643       2.89900000       0.05864815       0.04045455       0.07291393
Fe      15.39084773      13.27683503       9.13617164       2.10500000       0.30977470       0.17667240      -0.43949560
Fe       5.09602295      11.32960891       9.85066168       2.84900000       0.04085071      -0.02203061       0.06351100
Fe       8.50491170      15.34481639      12.60226633       2.45400000      -0.16202978       0.08039152       0.04282792
Fe      11.43342965      13.79978979      15.25637453       2.68100000       0.00655842       0.29156119       0.06629450
Fe      10.40637498       6.45062609       9.48235191       2.39000000       0.40254901       0.17479569      -0.34635263
Fe       6.16227357      13.35320471       8.76055887       2.79900000      -0.54320610      -0.06282493       0.10268224
Fe      12.46845533      10.29070150      11.72453604       2.42600000       0.12566152       0.14471267       0.13500879
Fe      17.91319958      12.64521416      13.21171551       2.67800000       0.36198178      -0.05664030      -0.13021220
Fe      14.58098512      15.59876794       9.14615117       2.43700000      -0.41015246       0.06448201       0.12507054
Fe      13.51479036       9.63927455       9.26036401       2.47400000      -0.10081345      -0.19290382       0.01908903
Fe      17.95826907      10.90464711      11.08719696       2.71600000      -0.02006525      -0.17682905      -0.22226326
Fe       9.72500179      15.33639328      10.28432312       2.46400000       0.37802859      -0.34849394      -0.17583847
Fe      16.35241970      14.78612192       7.65930820       2.89200000       0.22271927       0.13375374      -0.22035111
Fe      14.90644887      10.07282327       6.83721473       2.78500000      -0.33786776      -0.33603381      -0.25588597
Fe       7.17859558      14.60899319      10.59047196       2.43600000       0.03467432       0.05887658      -0.08278197
Fe      15.92601769      12.48863498       6.79926944       2.90000000       0.22838711      -0.10129626       0.20923657
Fe      15.07158254      16.52032911      11.24498702       2.78500000       0.02948113       0.29083764       0.22242219
Fe      18.55825521      13.35204374      11.05290333       2.82800000      -0.07979210       0.24173112      -0.12869587
Fe       6.87008391       9.65671707       9.39733317       2.47100000       0.24726784      -0.33130278       0.06745266
Fe      13.31023799      12.25210864      15.24850844       2.45600000      -0.20758787       0.11798181       0.09008680
Fe      14.05351735       8.40381987      15.39141839       2.87800000      -0.09359255      -0.39958968      -0.07213240
Fe       9.03749396      13.21504057      11.48768623       2.10600000       0.05598689      -0.73306234      -0.06091103
Fe       8.50004248      13.07538052       9.13235239       2.30700000       0.22846410       0.19562717       0.03237888
Fe       7.38405504      14.57958005      14.72115363       2.84800000      -0.07656955       0.11577845       0.22273822
Fe       6.65222971      12.29758858      14.89227311       2.77700000      -0.08826753      -0.20977692       0.12101860
Fe       8.15615567      16.88159401      10.63098623       2.91100000      -0.07116154       0.19993931       0.07957214
Fe      10.03908553      14.36940611       7.85466355       2.20700000      -0.29992125      -0.19894683      -0.06334694
Fe      14.10805946      11.70694428      10.43218928       2.14700000      -0.11674570       0.29733305      -0.30276088
Fe       5.32737416      11.59087687      12.65558671       2.76200000       0.08481586      -0.35325597       0.21817280
Fe       7.77084556      15.24859735       8.30137523       2.77100000      -0.09785910       0.63844492      -0.09837563
Fe       9.22576885      10.73361522       9.53483913       2.53900000       0.06891904      -0.40051073       0.36638575
Fe       8.57874830       9.53616559       7.33047014       2.60700000       0.12952141      -0.43195084       0.09869487
Fe      12.27096319      12.72949156      11.45133951       1.92800000      -0.16918332       0.43325110       0.02446549
Fe       6.78656036       7.45568423      10.45633478       2.67400000      -0.25294806       0.18704426       0.49688492
Fe      12.28071743       5.00000000       9.26533305       2.82800000       0.00781400       0.09176159       0.15154443
Fe      12.87447709      10.25212212      16.54898294       2.85000000       0.15739372      -0.32301319       0.23474180
Fe       7.07447276       7.61302686       7.99557537       2.88800000       0.00472079       0.18833956      -0.15274747
Fe       5.13293503      13.43438907      11.12922618       2.81700000      -0.25856598       0.02892439       0.02602979
Fe      10.78840631      13.28037654       9.80831112       1.95800000       0.00029076       0.17080403      -0.43992595
Fe      11.96679922      15.60796881       8.72746055       2.48800000       0.11338876      -0.06880092       0.17378247
Fe       8.42485130      10.84647207      15.54944414       2.81000000      -0.11368877      -0.05399106       0.06249567
Fe      17.08384094       8.59832853      12.21351127       2.76100000       0.12373286      -0.14800105      -0.06843260
Fe       7.19346129      11.73958962      10.74389182       2.55300000      -0.04771313      -0.09667373      -0.01412654
Fe      15.32433143       8.33213735       8.57055155       2.62800000       0.11050780      -0.05125410      -0.03004484
Fe      12.51400965      15.49363503      11.21159265       2.67200000      -0.02450891      -0.48986967      -0.21159625
Fe      15.56159150      13.16982232      14.02399602       2.66500000      -0.09467637      -0.18359537       0.09630552
Fe      11.74680178       6.48221800       7.27193761       2.85500000      -0.00963839       0.03299144       0.23132936
Fe      10.09830003      11.19839727      11.73503146       2.45400000       0.60228637      -0.37951936      -0.89659858
Fe      10.19995090      13.62844194       5.52856833       2.63500000      -0.37768829      -0.24872627      -0.22400917
Fe       8.88758701       8.28511921       9.50636760       2.32400000      -0.46219317       0.03054645      -0.42369316
Fe      12.51930213      13.94025689       5.00000000       2.88900000       0.12528848      -0.02104437      -0.26590859
Fe      16.09053834      10.83204234       8.89006218       2.56800000      -0.18280606      -0.13177850       0.50800516
Fe      17.24563662      11.45644601      15.18962626       2.91100000      -0.00071097      -0.11258847       0.03421336
Fe      10.78838040      14.34393135      12.62475930       2.47500000       0.09615755      -0.04345048      -0.03362510
Fe       5.00000000      13.71789460      13.79563136       2.86600000      -0.01076367       0.06964682       0.04171533
Fe      11.48150269      12.11518338      13.53631825       2.26600000       0.84751340      -0.22810985       0.03232621
Fe      15.34566485       7.42182731      10.79521644       2.62900000      -0.08578251       0.13598749      -0.19501276
Fe      14.52303200      15.73078830      13.40730554       2.70900000       0.30320342       0.18033562      -0.04108877
Fe      11.76231920      17.85821488       7.73659943       2.85400000      -0.04836678       0.12654542       0.15668086
Fe      11.94355741      13.11460514       7.24001943       2.49700000       0.10511216      -0.38603273       0.36836737
Fe      16.28396103      12.48774202      11.27040167       2.43500000      -0.05507093      -0.06623624      -0.09345730
Fe       8.47663009       9.29132301      11.71245182       2.61700000       0.10612184       0.03013708      -0.27841699
Fe      12.86930204      17.55625102      12.15967567       2.83200000       0.08131304       0.17276259       0.06731456
Fe      13.13747515      13.83919254      13.32110364       2.24500000      -0.07463721       0.25192653       0.44200246
Fe      10.67643158       9.09889125       5.96116697       2.84200000      -0.16080123       0.19327901      -0.44110328
Fe       7.04787276      13.32395072      12.67594028       2.17900000      -0.08069719       0.04467051       0.20588366
Fe      10.89726411      17.47500540      10.17471650       2.76200000       0.32684511       0.15787265       0.05258316
Fe      13.07824887      13.67280786       9.41371442       2.12000000      -0.37863199      -0.27135207       0.29365135
Fe      17.35275156       8.94918199       9.80665928       2.87400000      -0.09839898      -0.41176756      -0.17987536
Fe      17.63298634      12.66730556       8.89688638       2.88300000       0.22956011       0.22118365       0.25906553
Fe      12.18224103      15.90644243      14.02558380       2.74700000      -0.05957277       0.19068166       0.04105355
Fe      10.93130721       8.86486897       8.20523223       2.47000000      -0.12491411      -0.14007636       0.63382181
Fe      18.58733321      10.25914021      13.39887838       2.92200000      -0.14607488      -0.21533686       0.10713494
Fe      10.03069798      11.60937948       7.46352396       2.55600000      -0.13323633       0.18204013       0.20742989
Fe       8.78015411      11.26135503       5.55393105       2.83900000      -0.03966571      -0.05782036      -0.19799482
Fe      16.60370937       8.90438325      14.55641765       2.90500000       0.12585363       0.16621063       0.16560472
Fe       7.23855164      11.41234778       7.89864269       2.67900000       0.02703363       0.03104334      -0.26947392
Fe       9.08529919      13.19172561      16.26439477       2.91700000      -0.19242336       0.09234142      -0.10555718
Fe       9.19145994      12.93572779      13.99353209       2.53000000       0.17947042       0.12979382       0.10468358
Fe      12.73059474       7.38731649       9.36530405       2.37400000       0.29475838      -0.37827679       0.15382004
Fe      16.80760093      14.88182025      10.15354291       2.74900000       0.18640040      -0.03719463       0.19220877
Fe      11.48813461       6.29043713      11.60076682       2.69300000      -0.06200333      -0.20028749      -0.03108422
Fe      16.70373818      14.73025850      12.55396420       2.81400000       0.18119933       0.10443376      -0.27391043
Fe      12.62353330      10.03782269      14.21431962       2.45300000      -0.03685387      -0.36255028      -0.14214170
Fe       8.63832046       8.47832607      14.11663571       2.67000000       0.18055275      -0.13028088      -0.13884564
Fe       7.83855561      11.07223438      13.12230028       2.40900000      -0.07719166      -0.12320196      -0.15731057
Fe      12.77001646       7.08523877      13.75226825       2.75200000      -0.25738370       0.13860008       0.22824063
Fe      13.99943349      14.26831678       6.98623506       2.63500000      -0.01540254       0.04681529       0.29662859
Fe       8.07644553      13.36398472       6.71263527       2.71100000      -0.19244113       0.05029181      -0.07687563
Fe      13.91758213      11.88709480       8.03613246       2.16300000       0.07496312      -0.30160027       0.04943435
Fe      15.12617849       6.81388232      13.17074369       2.87600000       0.17793141      -0.02845372      -0.08694210
Fe       6.39221535       9.59060368      14.13888052       2.88900000       0.03947785       0.18669225      -0.21895270
Fe       9.69661117      16.75139053       8.18418441       2.68300000      -0.03563123       0.05965335      -0.21181077
Fe      11.25836442      11.52006932       5.24359072       2.74200000       0.29098158      -0.08141263      -0.24002891
Fe      12.95928591       9.60794832       5.05783625       2.88600000       0.12150299       0.05410910      -0.00833996
Fe       9.05493256      15.69856712       6.08447560       2.88800000      -0.24088295      -0.09873420       0.06433625
Fe       6.04772763       9.48904657      11.69608474       2.66600000      -0.13222954       0.32738616      -0.02165237
Fe      14.36517220       6.00293197       8.51092183       2.92400000      -0.23607843       0.38339104       0.06469845
Fe      14.02984251      14.50780497      15.42600165       2.86800000      -0.28260883       0.45569386       0.23893849
Fe       9.39379875       7.10313842       7.36957500       2.81100000      -0.43556858      -0.07531188      -0.17674590
Fe      10.98759756       8.75943674      10.53934527       2.43700000      -0.24398653       0.51207818       0.03010344
Fe      10.51246137      16.73937930      12.40183877       2.74500000      -0.19433816       0.23038519       0.03551667
Fe      11.21978923       8.48404769      15.27925527       2.89100000      -0.09530756       0.23274477      -0.01056143
Fe       8.12138212       5.86876547       9.39149422       2.87800000       0.28933969       0.07786550      -0.13305839
Fe      14.59048736      14.09726824      11.40674873       2.50000000      -0.15723104      -0.00139473      -0.08238478
Fe      15.00474122      10.67583938      15.11167449       2.57600000       0.01202023      -0.03536974       0.01530247
Fe       6.05007678      15.48643581      12.59216170       2.90900000       0.07163686       0.23031254      -0.13856504
Fe      10.87706118      11.39975090      15.83592827       2.67900000       0.10740241       0.29479882       0.16091731
Fe      13.69564568      11.90183849       5.63361458       2.71700000      -0.13095657       0.39412862       0.00497645
Fe       9.76136712      15.35005924      14.63152091       2.78900000      -0.11226940       0.36411243       0.37637408
Fe      13.16154262       8.06424716      11.63112791       2.32000000       0.31001955      -0.14572473      -0.24039714
Fe      10.92167813       8.41968824      12.82586122       2.37600000      -0.26545665      -0.02111932       0.23217244
Fe      13.24536663       8.26439321       7.06830853       2.56300000       0.14220134      -0.14823243      -0.03106515
128
Lattice="22.78930317 0.0 0.0 0.0 22.96734951 0.0 0.0 0.0 22.618588959999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="11.872511858429133 -3.84159292937361 4.0742366139680355 -3.84159292937361 5.952281494491463 -3.8730019554334816 4.0742366139680355 -3.8730019554334816 6.618361167951915" energy=-945.30987373 stress="-0.0003164418850069392 0.00010239121447052886 -0.00010859194157578361 0.00010239121447052886 -0.00015864807705974487 0.00010322836936505621 -0.00010859194157578361 0.00010322836936505621 -0.00017640131327024294" free_energy=-945.65757254 "energy_our GAP"=-949.3953978741274 "binding_energy_our GAP"=-3.936380307757142 "energy_GAP Dragoni"=-442882.7014155282 "binding_energy_GAP Dragoni"=0.7656409901110237 "energy_EAM Mendelev"=-446.7524599813751 "binding_energy_EAM Mendelev"=-3.490253593604493 energy_Finnis-Sinclair=-461.4960047342637 binding_energy_Finnis-Sinclair=-3.605437536986435 pbc="T T T"
Fe      12.92378686      13.44845394      12.69338229       2.12700000      -0.33306599       0.14054443       0.17055973
Fe      17.49344457      12.74382453      12.35061638       2.90200000      -0.20183022      -0.00186619      -0.06885153
Fe       9.95083788      12.04661159       9.47377549       1.58200000       0.34644571      -0.13651445      -0.34725777
Fe      15.26801849       9.45872663       9.44613205       2.73900000       0.24697324       0.07998946       0.17187018
Fe      15.19706503      13.10918343      12.51789199       2.43300000       0.27820659       0.35412826       0.09398333
Fe      11.08539028       8.95946228      16.71018554       2.86400000       0.26118491      -0.20176794      -0.09569383
Fe      10.32993439      16.39437152       7.45580258       2.79800000       0.24415765       0.25331918      -0.12875330
Fe      14.12293637      11.01429605      11.40643459       2.66900000      -0.12456990      -0.31434441       0.14734825
Fe      10.58225601      13.80104324      13.02095292       2.25600000      -0.18060524       0.15274004      -0.55782400
Fe       8.98557691      14.45814255       6.39021484       2.73400000      -0.00249841       0.22656237      -0.06546546
Fe      16.32099007      14.66567957      14.00045041       2.87600000       0.20272948      -0.08901616      -0.09496928
Fe       7.92767344       6.76670603       7.55693719       2.88500000      -0.02993338      -0.14036351      -0.12948906
Fe      11.87975223      17.96734951       8.92686110       2.83400000      -0.17240668      -0.09507787      -0.12270255
Fe       7.92837237      13.11612715       8.42273789       2.46500000       0.02326176      -0.34202123       0.28063762
Fe      15.80612584       8.62281201      14.33680144       2.78600000       0.12141528      -0.38209538      -0.02101671
Fe       9.58358546       8.55059769       6.95157268       2.62400000      -0.00575756      -0.06038822       0.50364492
Fe      16.04356221       8.89498395      11.90548507       2.80700000       0.00323292      -0.09070170      -0.07229476
Fe      11.96264136       9.16232478       5.89310379       2.89200000      -0.14978813      -0.04063695      -0.20701494
Fe      15.36083000      15.84226149       7.09079535       2.85500000       0.12329117      -0.11478839      -0.41533555
Fe      17.78930317      13.11449633       9.55343558       2.92400000       0.09152822       0.14629999       0.09332315
Fe      10.04716322       9.42815181       9.64740581       2.57000000       0.65838724       0.78149978       0.36403321
Fe      16.33191337      15.42763639       9.24194899       2.74100000       0.17156343       0.11066449      -0.01441759
Fe      14.49785849      15.92358848      13.05891201       2.60500000      -0.25544220      -0.52701827       0.22213708
Fe      11.90623512      11.38719949      10.42451175       1.74200000       0.08610582       0.04966902      -0.14467926
Fe      12.53338426      17.47714418      13.39772330       2.86000000      -0.19579947       0.29619705       0.20335026
Fe       7.75766693      15.75542646       8.06457197       2.77000000      -0.10127772      -0.06163292      -0.24440615
Fe      12.58493266      10.36699741      15.52837129       2.29000000      -0.48696460       0.12206180       0.00842219
Fe      12.17707130      15.55614378      11.85810708       2.23800000      -0.08114618      -0.00289606       0.36113789
Fe      13.18434009       5.86722471      11.01594303       2.88600000       0.09061566      -0.11517896       0.12684445
Fe       9.37340398       7.24785503       9.49366193       2.50100000      -0.01283093      -0.33683494      -0.07583587
Fe       6.48532880      13.46276182      12.69571624       2.60400000       0.26172718      -0.11066416      -0.52838473
Fe       9.86889413      15.37474913      11.14580498       2.09700000      -0.15390344       0.13566443       0.10808285
Fe      11.93386640      15.69070002       9.46056850       2.63700000       0.16674995      -0.24380618      -0.14933700
Fe       9.09321238       5.00000000       9.23354251       2.96900000      -0.12810628       0.31864775       0.29085965
Fe      13.66096521       7.26493704       8.96795251       2.85500000       0.43565353      -0.28655118      -0.26489746
Fe      11.88810841       9.48086740      11.77257855       2.21900000      -0.09712078      -0.03707643      -0.04385578
Fe      16.05025456      13.50262063       7.60257851       2.74900000       0.25465858      -0.37568551       0.28898682
Fe      12.07105387      12.95278181       8.52933246       2.18400000      -0.68505646       0.43369012      -0.30362041
Fe       8.91532238      12.41331229      13.99308029       2.60100000      -0.29299323       0.27256276      -0.31202023
Fe       6.31268918      11.45928474      14.11992790       2.69600000       0.26928211       0.13398561       0.48510933
Fe       8.42568357      14.79322335      12.99676653       2.23100000      -0.39955663       0.19058740       0.07978942
Fe      16.54243927      11.26503365       8.36776742       2.82900000      -0.02413725       0.13933760       0.00234018
Fe      15.73644062      17.13844399      11.24556621       2.87800000       0.26332983       0.17765565      -0.13806907
Fe       7.52067058      14.97100398      10.48788138       2.44900000       0.17314732      -0.34532704       0.06644297
Fe       5.86123529      10.01659415      10.22180677       2.85600000      -0.37335138       0.01315384       0.13847985
Fe      15.63460127      13.22376785      10.07866804       2.31400000      -0.07538228      -0.55128725      -0.17215302
Fe      13.77847525      11.74907212      14.04350783       2.30700000       0.23545552       0.00085501      -0.16194709
Fe      14.35115737      15.27089814      10.79799193       2.25400000      -0.20230329      -0.52433738      -0.09246816
Fe      10.07681655      10.62339459       5.61683884       2.69900000       0.19125770      -0.25283661      -0.20218816
Fe       7.65789980       7.73412313      13.49014233       2.73400000       0.33085599      -0.19727838       0.17477155
Fe       7.51062499       9.75788954       6.21497881       2.84900000      -0.25685154      -0.29844273      -0.23585730
Fe       5.84741898      14.46148834       8.71330036       2.76800000      -0.19113932       0.08908176      -0.06315328
Fe      13.71026498      16.37835973      15.34418734       2.91900000      -0.03327078       0.06456426       0.31968614
Fe      10.23989336      16.54100734      13.29846229       2.48700000      -0.10986474      -0.39207795       0.31300513
Fe      11.05858519       9.07802316      14.04857757       2.38400000       0.01854895      -0.64703689       0.11647744
Fe       9.79081334      10.87129738      11.72895177       2.50400000      -0.26604244      -0.10986646      -0.15507501
Fe       8.35421029       6.21520555      11.65909348       2.75300000       0.04741768      -0.15205951      -0.28012850
Fe       6.95412597       6.90896473       9.85809149       2.89600000      -0.02736626       0.02983860       0.05655206
Fe      11.46775654      10.54024567       7.87911169       2.48400000      -0.25518409      -0.25196968       0.35860140
Fe       9.63147897      12.85084831      16.67083046       2.78200000      -0.45544155       0.19340936       0.08272334
Fe      13.03754437       7.98003433      15.07036104       2.90900000       0.27629171       0.05250913       0.04805217
Fe      14.87315904      10.26730158      15.69683780       2.77400000       0.22366025      -0.04101261      -0.07247617
Fe       7.79389039       8.79805924      11.16171286       2.46400000       0.22312803      -0.03053518      -0.27383241
Fe       6.61340796      13.77343366       6.56095348       2.85800000      -0.00297363       0.15754478      -0.05449618
Fe       8.67898591      13.09648558      11.23110151       2.44100000       0.45888757      -0.27599076       0.01815755
Fe       8.65392276       9.91772950      13.64462675       2.57900000      -0.75190558      -0.48862943       0.01406193
Fe      15.86938871      12.42599237      15.06232151       2.79400000       0.43964307       0.22671448       0.09279398
Fe      14.98653004      11.40700435       6.36981887       2.84900000       0.13291053       0.05653297      -0.20823825
Fe      13.36457097      13.19612608      10.44095875       1.46800000       0.20913834       0.73710540       0.65102332
Fe       6.17459675      12.55890874      10.18916405       2.59100000       0.44540513       0.13667801       0.42106027
Fe      11.62027197      12.86131652      15.11154385       2.45300000       0.17881752      -0.41398569      -0.48168371
Fe       6.49346244      16.91106055      10.17207855       2.92000000      -0.13822206       0.13175588      -0.17841486
Fe      14.11430311      11.69855867       8.58300799       2.65500000       0.34463064       0.05521409       0.16934633
Fe      12.93486806      16.44196398       7.27593454       2.79900000      -0.04495197       0.18893075      -0.36772864
Fe      14.10045447      14.02878209      14.85889161       2.47300000       0.02899460       0.16648459      -0.05169621
Fe       8.16348907      12.08881135       5.87764561       2.72500000      -0.26362727       0.19052618       0.04506257
Fe      12.47215521      11.69135377       6.14311430       2.64300000       0.17765230       0.05113972       0.17981782
Fe       9.73154338      14.74769154      15.19640131       2.58800000       0.24006797       0.27253252      -0.36526389
Fe      11.07290247      16.80469627      15.58406069       2.94700000       0.06298695      -0.04458309      -0.05898471
Fe       6.65287290       9.27811454      15.16079844       2.84200000      -0.13746410       0.07611369      -0.27881438
Fe      11.63747688       7.98915672       7.99665741       2.41800000      -0.14512333      -0.11382709      -0.07622235
Fe       6.50261687      11.28501319       7.89799568       2.85500000      -0.47417595       0.09135057      -0.19112519
Fe      14.44833584      17.01526258       9.05839988       2.72100000      -0.30081770       0.11084101      -0.05253570
Fe       8.34332133      17.14014790      11.82577513       2.76700000      -0.25300427       0.13421247      -0.11012277
Fe       5.16007572      14.65632282      11.02719598       2.86900000      -0.04503209       0.11036306       0.11434648
Fe       8.00760962      10.91772473       9.86748280       2.06300000      -0.21592527       0.32496741       0.03240896
Fe      13.81213058       9.53400344       7.37692724       2.70000000      -0.16774592      -0.30333556      -0.17281764
Fe      11.67840196      14.43329537       6.77634795       2.60600000      -0.25803912       0.26842502       0.12519599
Fe      10.21541669       6.16393234       7.21489687       2.89800000      -0.00358745       0.01360167       0.15726759
Fe       7.43454302      13.94959521      15.07094170       2.91100000      -0.14327481      -0.25019771       0.00766823
Fe       6.40021259      15.97331267      12.66340755       2.82900000      -0.28028193       0.03515279      -0.06789935
Fe       9.84678358       8.06754831      12.02701266       2.47300000       0.06676180      -0.09809158       0.19368754
Fe      10.15698975      12.57347579       7.19540962       2.09700000       0.40676012       0.36520339      -0.21564941
Fe       9.32140578      10.34219985      17.61858896       2.88200000       0.07428647       0.29808031      -0.07178170
Fe      11.58361555      11.35689793      13.17829545       2.43200000       0.27031939       0.19878621       0.33392470
Fe      16.46575937      11.09697826      10.85904589       2.58700000       0.06712481       0.24308902      -0.19618896
Fe      14.50075185       7.00302444      13.08724415       2.84600000       0.19657032      -0.14911625       0.20938011
Fe       9.95622630       6.97462326      14.27325233       2.93300000      -0.09666437       0.45038146      -0.53876703
Fe      11.45129770      11.56228880      17.40464466       2.80700000       0.32853300      -0.15332989       0.08382479
Fe      13.35069843      17.54289089      11.09863606       2.61900000       0.05102017       0.03264577      -0.00056379
Fe      12.13836253       7.18785742      12.82330373       2.60500000      -0.04766947       0.36535284      -0.06745189
Fe       7.40223773      11.21940729      12.03521373       2.29700000      -0.53862079       0.37371797       0.21096811
Fe      12.02732937      14.55428672      16.55906012       2.89800000       0.02091843       0.12646632       0.39046287
Fe      13.76100773       9.41618756      13.33061742       2.47500000      -0.27861419      -0.27072185       0.38935190
Fe      11.62353634       7.62040173      10.38426557       2.26000000       0.57188110      -0.10305547       0.06149092
Fe      15.99404359      10.82696085      13.30890557       2.55800000      -0.05426171       0.00533794       0.09885520
Fe      11.17378062      13.56075273      10.78762477       1.62800000      -0.30229723      -0.61874960      -0.09041596
Fe       8.94284323      10.69781777       7.78305546       2.09900000      -0.24327537       0.04072458      -0.11855494
Fe       8.92147067       8.74384527      15.72109632       2.65900000      -0.03673423      -0.05719355       0.28302920
Fe      10.93183016      17.59982971      11.16952871       2.69500000       0.20795101       0.32633275       0.03855594
Fe      12.07928312      15.16655764      14.23149949       2.14600000       0.38666554       0.36602083       0.03371539
Fe       7.39676850       8.89033088       8.54106502       2.60500000       0.70183414      -0.07007578       0.13466326
Fe       8.08783130      16.58481010      14.43369327       2.92700000       0.28912361      -0.03756915       0.26266504
Fe      11.53615601       5.57537366       9.13785190       2.79000000      -0.18660278       0.25958329      -0.42786093
Fe      13.96636809       8.21449896      11.14553409       2.24300000      -0.24114703      -0.14562066       0.37868733
Fe      10.21041308      10.86709427      15.37879807       2.34300000       0.00890594      -0.08820622      -0.18452322
Fe      13.97324157      14.53235382       8.47731748       2.37500000       0.04432265      -0.14518384       0.12307234
Fe      16.71519268      14.95463243      11.59563178       2.73000000       0.07486914      -0.01578940       0.22989068
Fe      10.65529851      12.89554526       5.00000000       2.85700000      -0.02827481       0.35460054      -0.32841117
Fe      13.61649666      12.35195344      16.53284623       2.80200000       0.19538889       0.24308366       0.20028792
Fe       5.00000000      11.54688287      12.04192741       2.85900000      -0.39253067       0.10748636      -0.11238163
Fe       6.03075902       9.38948057      12.73803113       2.73600000      -0.10758294      -0.22873050       0.25833355
Fe      10.64195724       5.66363968      11.39099768       2.80000000      -0.19422208       0.00984719       0.19557055
Fe       9.78641405      14.52177362       8.86933764       2.51400000       0.35757640      -0.25525565      -0.05351866
Fe      12.90215641       9.58491520       9.55532048       2.14000000      -0.39040210      -0.27655161      -0.25963959
Fe       9.27158147      16.99639384       9.52099261       2.68600000      -0.09684144       0.03256239      -0.11255466
Fe       7.86782407      11.26948286      15.92302387       2.69500000      -0.05423473      -0.39832729       0.02219181
Fe      13.96249671      13.57831990       6.34895492       2.79400000      -0.08309422       0.20840323      -0.08829398
129
Lattice="23.17541251 0.0 0.0 0.0 21.610797149999996 0.0 0.0 0.0 23.026728549999998" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="11.131126545051465 3.6852887655578646 2.5166774589423726 3.6852887655578646 14.430458490524021 0.008539788321411983 2.5166774589423726 0.008539788321411983 11.338068404846792" energy=-953.69206709 stress="-0.0002981886789494214 -9.872418430436257e-05 -6.741857832506953e-05 -9.872418430436257e-05 -0.0003865735724509207 -2.2877003399099908e-07 -6.741857832506953e-05 -2.2877003399099908e-07 -0.0003037323873550309" free_energy=-954.03239769 "energy_our GAP"=-957.950898799045 "binding_energy_our GAP"=-3.9452047215480412 "energy_GAP Dragoni"=-446343.5868251941 "binding_energy_GAP Dragoni"=0.7589409524589428 "energy_EAM Mendelev"=-451.6362441952944 "binding_energy_EAM Mendelev"=-3.5010561565526697 energy_Finnis-Sinclair=-467.5774321380066 binding_energy_Finnis-Sinclair=-3.624631256883772 pbc="T T T"
Fe      15.42803003      10.41759792       9.60619871       2.54500000      -0.20634866       0.09823738       0.07251183
Fe       9.56869136       7.16714449       6.25562004       2.61900000       0.10297951       0.25129138       0.02516352
Fe      10.63346450      10.96583786       9.32478677       1.62800000       0.92632405       0.19346803       0.00940968
Fe       8.74892032      16.61079715      12.39509803       2.88600000       0.08379786      -0.08794728      -0.07359995
Fe       8.76288111      13.56876555       7.05968981       2.73100000      -0.27425523       0.30956502       0.01737378
Fe       5.00000000      10.35610707      11.40705921       2.90200000      -0.10060010       0.02052565      -0.09053593
Fe       5.75391590      12.34258442       9.81111153       2.75300000      -0.21300105      -0.13588213      -0.15548955
Fe      12.27689088      13.28936131       8.92336962       2.41200000       0.16181869      -0.22504836      -0.23798977
Fe      16.82201603      11.23229373       8.02992268       2.95800000       0.16609016       0.01468247       0.05375672
Fe      11.98271992       5.89321395       6.03389525       2.88900000       0.17713370      -0.10643723      -0.01398563
Fe       7.33212973      14.65278208      12.93498753       2.67000000       0.30461592       0.05274683      -0.01248480
Fe      11.11500971      14.41509989       7.10307131       2.75700000      -0.07640445      -0.14045921      -0.27488049
Fe      16.41526539       7.53307051      13.59358748       2.81300000      -0.09419261      -0.09404928       0.41239100
Fe      13.29384520      10.39893457       5.00000000       2.92100000      -0.00449918       0.06296635      -0.15084453
Fe       9.46176327       7.75437099      16.10691945       2.80700000      -0.28443188      -0.02400396      -0.15154526
Fe       9.79795936      14.30951386      16.44208901       2.70600000       0.33778964       0.50437514       0.29264598
Fe       6.41013066      11.77336195       7.43866257       2.82200000      -0.33808586       0.17182383      -0.23470023
Fe      11.39694002       8.78727917       9.58901566       2.29800000      -0.10113451      -0.02603498      -0.46166405
Fe      12.30326048       5.99933963      13.47414821       2.45200000      -0.06386593      -0.03432255       0.35914070
Fe      11.32112874       8.73642188      17.38236571       2.71900000       0.07250485      -0.02367520      -0.03192045
Fe       7.12302141      14.00716021       8.66380382       2.75400000      -0.03445525       0.20102710      -0.25755168
Fe      13.13680543       9.57344097      15.53757576       2.40900000       0.16236777       0.05047101       0.02960178
Fe      14.23817579       7.09600420      12.07371455       2.47400000      -0.11783262       0.54782196      -0.13860063
Fe       9.93693907      13.77250411       9.48658224       2.68200000       0.10011548      -0.49492478       0.13402609
Fe       7.67526359       9.06251566       7.34590408       2.75000000      -0.32024093      -0.01989226       0.12996907
Fe       8.49987980       5.72711013       9.89757373       2.91100000      -0.12443765      -0.23352510      -0.06490333
Fe      14.04054550      13.76972036      15.27232225       2.75500000       0.21129463       0.39128936      -0.07434798
Fe       5.66637651      12.62226888      12.30060275       2.76600000       0.17988132      -0.05497477      -0.36996646
Fe      10.10112992       7.72861201      13.53441630       2.50500000       0.04641359      -0.14881822       0.07609157
Fe      12.62758036       5.08844142      11.28812126       2.78300000      -0.08639920      -0.61764397       0.23234011
Fe      15.98795253      13.18698606      13.38488896       2.93800000      -0.27522537      -0.33422524       0.11348738
Fe      11.51530301      13.99268941      14.08884336       2.55200000      -0.26996214      -0.12976253      -0.25356514
Fe       8.03575575      12.22449315      12.79547157       1.83000000       0.20446654      -0.18412773      -0.18708812
Fe      16.95901314      10.15383731      13.45769599       2.85200000      -0.10601241       0.04696948       0.36693074
Fe       6.54203385      12.72936359      14.64960368       2.79200000       0.30246641      -0.07505515       0.34036809
Fe       7.10106468       7.72348965       9.53876994       2.75000000       0.18458729      -0.26587850      -0.01851013
Fe      10.14375820       5.34350051       7.69614449       2.84800000      -0.07585591      -0.16822492      -0.20858594
Fe      12.80818802       5.38155290      15.76937888       2.91000000       0.02766003      -0.35787337      -0.28858200
Fe      13.94534418      12.52999590      10.59283717       2.27100000      -0.00445713      -0.27388099       0.04318756
Fe      11.62651159       7.40416736      11.60938316       2.09100000       0.36890374       0.12217644      -0.00746813
Fe      10.36331445      12.09616887      15.68366882       2.19300000       0.13246831       0.48465110       0.48335713
Fe      11.33730383      16.23231560      12.74919675       2.72200000      -0.16171297       0.05516494       0.15590420
Fe      10.11732139       5.56332749      12.21535104       2.85300000       0.04991723      -0.33421614       0.02846257
Fe      12.54925689      11.88851831      14.96480146       2.23100000      -0.07797413      -0.23631352      -0.15422045
Fe      14.76981161       5.35499382      10.33159353       2.82100000       0.10063166      -0.22976892      -0.01150908
Fe       6.39254200      10.45517098      13.50837274       2.76900000       0.04165636       0.00245096      -0.06214962
Fe       7.82183971      13.28324511      10.79389067       2.11800000      -0.72290196      -0.10386736      -0.40876976
Fe       8.76480320       9.53308248       9.84033554       2.38900000      -0.12209901       0.08880912      -0.20409127
Fe      10.53222443      12.06091029       7.37832920       2.16500000       0.09903498       0.16840685      -0.07661665
Fe      15.36283386       9.21062215      16.05577435       2.90600000      -0.04115473       0.00408215      -0.02896710
Fe       6.82454758      10.48865440      16.09999960       2.90800000      -0.11301949      -0.15661173      -0.15394222
Fe      14.88482357      14.52549723      11.68655449       2.72200000      -0.00197145       0.44998388       0.02033726
Fe       7.65298423       6.44304369       7.51694945       2.92500000       0.08281412       0.01918391       0.38309521
Fe       7.97565450       6.68822642      12.95295837       2.95000000       0.30517671       0.36067416      -0.00665619
Fe       9.48264210       7.56980895       8.61235959       2.33100000      -0.55140178      -0.10794374       0.14845825
Fe      12.09074831      13.55225378      16.70925353       2.74500000      -0.00304312      -0.02140260       0.31421357
Fe      10.95629692       9.77587497      11.79044756       2.46500000       0.66455110      -0.36877895      -0.43814705
Fe      11.79834967       7.56120833      15.32385207       2.25000000      -0.01571842      -0.41135909       0.09580541
Fe      14.29516907       7.11910815      14.81044049       2.60800000      -0.53098268       0.11313179      -0.22573939
Fe      12.91501715      10.71534305      13.00530629       2.23400000      -0.16806406       0.34341558      -0.05801253
Fe       9.21687986       7.70324152      11.13562832       2.44300000      -0.07041342      -0.61751885      -0.05985238
Fe      16.06190291       8.63639899       7.66339860       2.87200000       0.14167436       0.00334989      -0.24642552
Fe      14.80040051      12.63022493       8.24775051       2.44000000      -0.13538901       0.12945785      -0.28354461
Fe      13.47544149      15.39468278      13.55133786       2.72600000       0.14931732       0.24600362      -0.33457881
Fe       9.48224692      11.69490683      11.03382979       1.53100000       0.04751231       0.05012432       0.29231057
Fe       6.21619510       9.96695879       9.14358579       2.75000000       0.05304492      -0.21424462       0.16798264
Fe      17.40844822      10.84483245      11.07704607       2.85100000       0.30220460       0.04864503       0.11573813
Fe      13.81524706       8.21452447       6.17238827       2.77500000       0.17192393      -0.13160584      -0.31356196
Fe      13.04964952      11.05096459       8.96122429       2.34000000      -0.69840221      -0.09502932       0.09472155
Fe      13.46540043       9.46327994      10.99077207       2.68300000       0.00086238      -0.46718681       0.30733273
Fe      10.00811313      12.36482525      18.02672855       2.87100000      -0.02403430       0.06430649       0.05767855
Fe      12.60468348       8.44952146      13.32480875       2.01100000      -0.76430229       0.32455831       0.38724149
Fe      10.74566438       9.76022263      14.78497453       2.66900000       0.23986787       0.06504781      -0.12215843
Fe       8.95517041       9.15911894       5.14171643       2.87200000       0.10834028       0.12079527      -0.16988726
Fe      16.21519714      12.88949702      10.23435949       2.86400000       0.26693649      -0.00746888      -0.18927155
Fe      16.68171536       6.62990211      11.44408979       2.83000000       0.21785452      -0.22642687      -0.10778533
Fe      13.75845772       8.83390470       8.56374041       2.23100000      -0.34427758      -0.04430766      -0.38644194
Fe      11.92011351      15.74761753      15.48137985       2.84200000       0.28080156       0.02223812       0.04726973
Fe      11.81603728       7.37325216       7.65422032       2.42000000      -0.33699943       0.55685119       0.36709220
Fe      11.46221041       8.40568840       5.38339801       2.75500000      -0.21964965       0.14155308      -0.12925720
Fe       6.83344220       8.66201819      11.77806418       2.73100000       0.19519473      -0.16531170      -0.02519208
Fe      15.24366111      11.29739289      12.10836212       2.46000000       0.48285400       0.13193552       0.27140914
Fe      14.93127296      12.51938783       5.83674204       2.93200000       0.31611510      -0.00254288       0.03527165
Fe      10.32166477      16.20721192      10.55571565       2.64700000       0.54826438      -0.01265459      -0.04699840
Fe      14.28017351       6.50548480       7.76114628       2.78700000       0.30897569      -0.18583593      -0.27321518
Fe       8.05005254      12.53984277      16.57649619       2.71100000      -0.02139160       0.16571306      -0.15948192
Fe      13.71578966       9.65280579      17.88901200       2.79300000       0.22442411      -0.12820537       0.28465042
Fe      14.95988327      11.39681143      14.68064476       2.48900000      -0.08930347       0.16432913      -0.28440143
Fe      13.06117201       6.98230626       9.82084176       2.23500000       0.25392520       0.07455538       0.20391019
Fe      14.70971738       5.23613831      13.21459540       2.92900000       0.04737808      -0.09208367       0.06222285
Fe      12.23572732       9.91540865       7.08402289       2.35200000      -0.50003366       0.03997733       0.47692775
Fe      11.72543907      12.16924755      11.14496783       2.24500000      -0.11561930       0.12052796      -0.00513965
Fe       9.64030207      15.70046274      14.41181540       2.61600000      -0.13397479       0.36134877      -0.33115512
Fe      14.11497565      11.80743732      16.83388651       2.78600000       0.26109614      -0.19063914       0.29116741
Fe      15.85050374       8.95481961      11.60259222       2.35700000       0.19480161       0.07425009      -0.16099540
Fe      10.27967942       5.70497656      14.88738164       2.92600000       0.01666447      -0.11170436      -0.00387976
Fe      13.55832661      14.48860225       7.13781648       2.85500000       0.10532815       0.17329685      -0.16616926
Fe       9.22928165      10.15934615      16.80280146       2.73800000       0.05926171      -0.19891734       0.26695523
Fe      10.87381534       6.02438365       9.86243317       2.30900000      -0.48709513       0.20625177      -0.16356709
Fe       9.92141226       9.55743668       7.36902267       2.46500000       0.23270890       0.10888630       0.08453784
Fe      14.69355299      10.47481677       7.01617075       2.42300000      -0.11307720       0.33425454      -0.00979697
Fe      10.61740142      11.78763298      13.24345533       2.40100000      -0.13764871       0.31190025       0.13507718
Fe      10.79466206      10.85010028       5.32635968       2.81000000       0.02929285       0.01895272      -0.24770593
Fe       8.44007042      11.30115639       6.20847517       2.72000000       0.17660963      -0.31965908      -0.07602087
Fe       8.87254039       9.74839479      12.58506457       2.38800000      -0.82587602       0.09467340       0.19188824
Fe       7.23960842      10.92520854      11.06916455       2.17300000      -0.46022052      -0.09260467      -0.04915927
Fe      14.71753980       9.24652899      13.63546868       2.19700000       0.58862700      -0.14421045      -0.30969187
Fe       8.28275215      11.64276442       8.70366243       2.56700000       0.34858635       0.02877322       0.05643583
Fe      15.36925107       7.62797941       9.69381844       2.26800000       0.24322321       0.05092999       0.42283024
Fe      13.23409166      16.53321084      10.89312898       2.88900000      -0.07969972       0.01571406       0.32494917
Fe      12.00079035      15.69894030       8.95017431       2.68100000      -0.11109424      -0.12669979      -0.09468994
Fe      13.41797780       7.39804244      17.09070989       2.81800000       0.39023495       0.26960843       0.15381924
Fe       9.06583971      13.45879759      14.29911045       2.11800000      -0.40458699       0.08414002       0.70668186
Fe      18.17541251       8.52338315      12.16033064       2.87600000      -0.01074178       0.20765519      -0.31178010
Fe      17.46502759       8.80294325       9.81414542       2.83400000       0.22033565      -0.08865287      -0.20431755
Fe      11.82061198      11.00199408      17.17577273       2.42400000      -0.14883021      -0.03403325      -0.09264211
Fe      13.53341404      13.00039111      12.99454511       2.42600000      -0.06751341       0.00530038       0.12621695
Fe      12.76146582      12.30744416       6.50794089       2.50900000       0.04609303      -0.16996690       0.40037826
Fe       5.83265494      14.61776316      10.96306567       2.86000000      -0.24372204       0.19561038      -0.26374539
Fe      14.24270969      14.73203395       9.42462533       2.66700000       0.31472728       0.31302369       0.19152702
Fe       7.52934343      14.83878945      15.46393665       2.86400000      -0.17068250       0.09431791       0.02336296
Fe       9.80402351      14.21544997      12.03685885       2.75900000      -0.01185875      -0.00048015       0.20698918
Fe      12.25447043      14.51047102      11.26355135       2.52300000      -0.14885477      -0.52312210      -0.08329465
Fe       8.00005019      15.52080989      10.37404267       2.58500000       0.20414471       0.44321273       0.27574915
Fe       7.92927733       8.74469938      14.53203845       2.69800000       0.05859272      -0.35562220       0.17961662
Fe      12.57884547       5.00000000       8.51070430       2.86300000      -0.10912870      -0.16983031      -0.22276026
Fe      11.12526842       6.25066068      17.24817837       2.89100000      -0.03729391       0.16073111      -0.07677114
Fe       8.59016474      11.03790025      14.63956466       2.20000000      -0.63942944      -0.14770926       0.19220342
Fe       9.35753458      15.69130905       8.29555360       2.80500000      -0.10237525       0.13901155      -0.14720681
130
Lattice="23.139539800000005 0.0 0.0 0.0 22.011965580000002 0.0 0.0 0.0 22.09707111" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="10.003052909791304 -2.407674267955101 -0.4665082873488997 -2.407674267955101 5.143733710900023 -0.33588085814409036 -0.4665082873488997 -0.33588085814409036 18.891340333758823" energy=-960.92729067 stress="-0.00026250770017477464 6.318401397559577e-05 1.224246424854585e-05 6.318401397559577e-05 -0.00013498576074091718 8.814440191336988e-06 1.224246424854585e-05 8.814440191336988e-06 -0.0004957608790992041" free_energy=-961.25437299 "energy_our GAP"=-965.333755458545 "binding_energy_our GAP"=-3.9448730346235603 "energy_GAP Dragoni"=-449805.56870925904 "binding_energy_GAP Dragoni"=0.7439095738554897 "energy_EAM Mendelev"=-454.6014766075029 "binding_energy_EAM Mendelev"=-3.4969344354423297 energy_Finnis-Sinclair=-470.0931277467797 binding_energy_Finnis-Sinclair=-3.616100982667536 pbc="T T T"
Fe      10.63205831      12.11423987       7.23123266       2.38100000       0.01920020      -0.06300405      -0.40020093
Fe      11.43511322       7.83455864      14.15473923       2.29300000       0.24949288      -0.14084843       0.39183635
Fe      11.29837779      10.18314087      14.90432548       2.51700000       0.12511854       0.12092889      -0.25866245
Fe      11.12804571       7.28206800      11.73075602       2.50800000       0.30902488       0.15896759       0.11987117
Fe       6.40688079       8.11684645       6.39678416       2.85700000       0.33113547      -0.07353693      -0.11546854
Fe      15.11252613       8.22950051       6.82582863       2.66700000       0.39340551       0.25731177       0.23978826
Fe       8.42485446      15.33141530       7.23471169       2.84300000      -0.31551625      -0.04846371       0.02420667
Fe      10.40317779       9.58235900       6.94460738       2.48700000      -0.05384830       0.14905002       0.06644262
Fe      14.34866888      13.51367374      12.71264791       2.27900000       0.78578536      -0.00372349       0.30650582
Fe      11.28580496       7.05505553       7.30827167       2.55300000       0.11431046       0.16528299      -0.15458882
Fe       6.92815385      12.02913606      14.50926414       2.86500000      -0.44255546      -0.31296583       0.10983459
Fe      16.67504316       9.73387863       8.33416361       2.73000000      -0.05886325       0.04250669      -0.27912924
Fe      11.23373628      14.84607599      11.13153775       2.10800000      -0.15176929       0.23626190      -0.20884535
Fe       9.67901496       8.03346085       8.88289350       2.38700000       0.05766917      -0.41505934      -0.04807448
Fe      16.86811484      11.90446330       7.38315215       2.79000000       0.57473020       0.02631350       0.04331274
Fe       9.59836032       9.18864331      11.08642779       2.31200000       0.93255723       0.18974237       0.60035219
Fe      12.31143328      14.89777998       9.05540229       2.20200000      -0.21330485       0.20266431       0.23690545
Fe      15.89191152      13.76191313      10.86944016       2.28400000       0.04559835       0.37236053       0.11549930
Fe       7.12588519       8.18321053      12.40546849       2.56200000      -0.00106230      -0.01493288      -0.06369255
Fe       8.67320524      11.66420087      10.77606364       2.49200000       0.20788642      -0.03682126       0.19260204
Fe      12.05406541       9.34456010      12.36231585       2.17700000       0.26802180      -0.39653764      -0.05945445
Fe       5.08864791       8.54915988      10.99313430       2.83200000       0.06332663       0.00231574       0.30584038
Fe      10.90798404       6.01890829      15.56007785       2.87900000      -0.24557249       0.01074645       0.30823597
Fe       8.78310819      13.33757801       8.49443735       2.49200000      -0.34774441      -0.47573870      -0.20917649
Fe       7.80972423      10.52486006      12.70509788       2.34200000      -0.07356713      -0.57559413      -0.04937325
Fe       8.05007468       9.27934949       7.66924374       2.22400000      -0.48278283      -0.06780190      -0.19840960
Fe       9.51852151       5.65495107       8.51816484       2.90400000       0.00470258       0.02458453       0.08694475
Fe      14.60453166      10.92772512       6.94830739       2.31500000      -0.43977997       0.12851525      -0.29943809
Fe      11.28260462      10.90981661      10.67969757       2.07500000      -0.01966544       0.17900235      -0.20001364
Fe      13.67098381       7.91938887      10.61026181       2.42200000      -0.39297012      -0.17285129       0.45565571
Fe      13.09721633      12.92153941      10.57972557       2.66500000       0.11421918       0.19217861       0.16003999
Fe      13.31076727       6.63316398      15.25850119       2.68800000       0.20467004       0.07438110       0.30344584
Fe       7.31727306      11.23158985       8.78832705       2.25700000      -0.55444997      -0.14586751       0.21139067
Fe       6.38334120       6.71902731      10.37321255       2.79500000      -0.02463644       0.35683357      -0.03194941
Fe       8.80779209      14.02242248      10.97961490       2.37800000      -0.13487703       0.67603587      -0.03410994
Fe       9.52711015       6.22155331      13.44712306       2.59200000      -0.20301070       0.31951161      -0.02047409
Fe      17.31534092      11.74076704      10.07235473       2.80700000       0.14283048      -0.17647743      -0.14089963
Fe      12.84264324      11.47887900      12.84905487       2.55400000       0.09684675       0.22422127      -0.06613582
Fe      13.69415588      15.54953235      11.27481439       2.68700000       0.22152219      -0.37565197       0.02751397
Fe       7.58986416       7.05554012      14.55907052       2.84400000       0.00936730       0.12370481      -0.02275063
Fe       8.37573572      11.45117758       6.62123409       2.37900000       0.18341142      -0.23118502       0.18451021
Fe       7.37840156       5.77070272      12.43461559       2.87800000       0.23018419      -0.05359033      -0.14791122
Fe      11.55220069       6.27475705       9.65216773       2.57800000      -0.24445720       0.01523540       0.06087431
Fe      11.79855299      16.45386615      12.76428336       2.81600000      -0.09337079       0.41233874       0.02896733
Fe      14.37491070      12.47803206       5.16118376       2.94600000      -0.62940343      -0.51095858      -0.00131275
Fe      17.12320723       8.36906096      12.65923527       2.82900000       0.23126557      -0.02021516       0.07393563
Fe      15.45670261       7.45949982      14.37101705       2.68800000       0.33047719       0.26318202      -0.34918927
Fe      14.93271386      13.86885965      14.96885724       2.94000000      -0.22808971      -0.06567332      -0.30105553
Fe      13.46213897       7.50432250      12.99426539       2.28900000      -0.12250971      -0.38566390      -0.10956492
Fe      11.99715971       5.49413902      13.45264580       2.63500000      -0.11074971      -0.11027284      -0.21481690
Fe      13.03984449      12.19820845      15.15509033       2.60600000       0.33294575       0.08792989       0.16835045
Fe      16.33753592       9.64457990      14.70215967       2.78900000      -0.04812397      -0.36329198       0.38260370
Fe       9.50171342       8.14927607      15.65636524       2.67400000       0.05831203       0.15704502       0.13063582
Fe      15.48974427       6.92266281      11.70656984       2.74500000       0.09406176       0.15550003       0.30036587
Fe       6.50076421      12.59202897      12.18606050       2.69100000      -0.26628662       0.17269355      -0.12075223
Fe      14.49417604      14.34539992       9.09981182       2.29300000       0.26720671       0.00996224      -0.52796974
Fe       9.92530029      15.61632557       9.18283360       2.54800000       0.20811669      -0.16691840      -0.17242122
Fe      13.81917570      16.77935750       8.96333923       2.73600000       0.19330614       0.10254922      -0.25231670
Fe       6.00701661      10.71401198      10.76971994       2.51600000       0.20224647       0.14572069       0.09851595
Fe      11.38923117       8.61213049       5.08598588       2.90700000       0.00647666      -0.03856068      -0.03305922
Fe       8.31902993       9.35818576       5.29538096       2.84100000       0.00035952       0.33053877      -0.13771287
Fe      11.80544504      17.01196558      10.31759016       2.84200000      -0.39408099       0.47090209      -0.13437356
Fe       5.50868273      10.14751694      13.08981686       2.89900000       0.25834682       0.21964760       0.14319734
Fe      10.82003449      12.80064327      11.86837735       1.70600000      -0.50973928      -0.13872759       0.42743604
Fe      15.86262047      16.07091288      10.12456539       2.84800000       0.37277183       0.12445842      -0.09327085
Fe       7.51334818       7.00024313       8.30191079       2.64600000      -0.22984436       0.05962060       0.15503847
Fe      13.99494792       9.41958593       5.03403704       2.88700000      -0.08443487      -0.10483099      -0.28011865
Fe      12.38194101      11.06167103       5.84201693       2.43200000       0.03383255      -0.04047697       0.06377077
Fe      15.92595108       9.48434543      10.60238200       2.20600000      -0.47085665      -0.21432237      -0.14641571
Fe      10.76590472      12.26410993      16.49965680       2.77500000       0.11121226       0.03052246       0.55923271
Fe      14.88708826      10.88556549      16.28628716       2.81000000       0.09462722       0.09087412       0.16007672
Fe       7.20618509       9.46803238      14.80076998       2.80800000       0.00759566      -0.37817990      -0.02150217
Fe      16.76409157      13.13601681      13.06914755       2.86300000       0.31332121       0.26094837      -0.17203645
Fe      12.38672822      10.97015021       8.50810272       2.35500000      -0.17579001      -0.13542144       0.07435610
Fe       5.72102038       9.03065865       8.65392796       2.74000000       0.02547558      -0.12909164       0.30018291
Fe       9.04495902      10.97894790      15.10189766       2.56300000      -0.27248565      -0.22680746      -0.03772040
Fe      18.13953980       9.51764042      10.65640835       2.84100000       0.62970416       0.00955123      -0.36935616
Fe       5.00000000      11.41884906       8.64646834       2.89400000       0.02387023       0.22380523      -0.09485849
Fe      12.30987871      14.12465600      13.15826994       2.07800000      -0.21175414       0.25572659       0.14972355
Fe      16.87584021      13.96614211       8.74379197       2.79500000       0.30438966      -0.03140428      -0.09032187
Fe      13.39322889      15.20859297       6.84268309       2.81600000       0.03587176       0.05963467      -0.14603033
Fe      10.21180944      10.81482589      12.85247397       1.91900000      -0.12278274       0.10404534      -0.62177131
Fe       7.55219784      15.46179560       9.55265074       2.88600000      -0.04453428      -0.10477051      -0.13668374
Fe      16.39194503      10.01684818       5.85714878       2.82000000       0.23496360      -0.08024220      -0.28016795
Fe      13.59948660       9.41000472      14.75425984       2.58000000      -0.21611955       0.37293385      -0.42519491
Fe      17.28950700      10.73451049      12.55917321       2.70400000      -0.13481140      -0.08336449       0.05554810
Fe       9.36529772       8.69999270      13.40961168       2.40000000      -0.17237321       0.02449661      -0.17069327
Fe      10.88711066      13.00121298       9.42678401       2.38300000      -0.10362839       0.00439396       0.21128193
Fe      13.23383867       6.99636033       5.82144404       2.89400000      -0.10278580       0.08309339      -0.20531647
Fe      12.74804093       9.00499806       7.05274880       2.27200000       0.47426969       0.05741850       0.10648194
Fe      12.59332989      10.53926316      16.93887722       2.74100000       0.29082756      -0.02809407       0.11581972
Fe      14.85605215       9.45139401      12.70674416       2.49200000      -0.33736044       0.02892453      -0.51734412
Fe      12.99659197      12.95194817       7.58454120       2.48900000      -0.03886521       0.38950200      -0.20924558
Fe      13.21392449       5.65786064      11.35492163       2.83300000      -0.10342524      -0.38495491      -0.19814789
Fe      10.79736557      14.57011084       7.18802611       2.40100000       0.34009586      -0.01702272       0.30404307
Fe      13.56854843      10.45299809      10.70822761       2.07700000      -0.22159632      -0.40517256       0.16391875
Fe       6.61269459      13.26160971       9.89338507       2.72200000      -0.11740766      -0.37229047      -0.09237996
Fe      11.85068090      14.52500106      15.34745718       2.93000000      -0.20597353      -0.14975102      -0.04094693
Fe       8.72204094      12.74676387      13.11782895       2.26000000      -0.27020139       0.15485558       0.52429942
Fe      11.68909228      16.79723625       7.73909132       2.89200000      -0.16463367       0.20578977       0.09563357
Fe      10.82057702      12.60401927      14.27440758       2.12800000       0.12862282       0.14272915       0.02522431
Fe      15.19159120      11.56543251      13.99574146       2.36200000      -0.14291788      -0.23393930       0.53324010
Fe      12.02026144       8.27904937      16.48476066       2.74600000      -0.30398319      -0.24969674       0.14223648
Fe      10.17190467      11.14481179       5.00000000       2.84200000       0.03308103       0.02754769      -0.35993434
Fe       7.61771036       9.01804579      10.09943973       2.41700000      -0.45374274      -0.09317679      -0.51024210
Fe      11.79066371       8.79384448       9.41164848       2.53700000       0.18102429       0.25501201       0.12442779
Fe      13.87570715      15.77670714      13.90223972       2.79900000       0.07319463       0.03045875       0.18446562
Fe       9.65816447      10.63061421       8.93016568       2.22900000       0.39825379      -0.18726877      -0.07442466
Fe      15.26366560      13.57774913       6.93496712       2.43900000       0.12419143       0.02335515       0.24508168
Fe      10.49058851       5.00000000      11.53059976       2.90200000      -0.05809099      -0.07086138      -0.20999780
Fe       9.16002444      13.50334721       5.80939983       2.81400000      -0.32505937       0.10802438      -0.38734873
Fe      14.50675156       5.36364273      13.46103988       2.87100000       0.06602585       0.05226226       0.01260555
Fe      14.66140135       8.44779409      16.54574776       2.85200000      -0.10702807       0.05900569       0.16736792
Fe      15.68690985      15.90808435       7.62421849       2.86500000      -0.06298779      -0.03061924       0.17706291
Fe       9.40140678      16.34590310      11.43148119       2.89500000       0.00912497       0.31229605       0.32264691
Fe       6.72027527      13.19150958       7.38531939       2.91100000       0.05350694       0.05932397      -0.16164425
Fe       9.06842121       7.38831756       6.43489855       2.83400000       0.03913076      -0.26210862      -0.02629902
Fe       7.42198256      14.76614441      12.74954759       2.97600000       0.44223115       0.10605656      -0.05773228
Fe      15.35337199      11.63611699      11.58798494       2.12400000      -0.47657126      -0.01810740       0.50023835
Fe      10.18284923       9.95947420      17.09707111       2.87600000      -0.11232477       0.22131706       0.07886871
Fe       9.92534606      14.89595254      13.38044516       2.75100000      -0.05926058      -0.30978477      -0.10003355
Fe      13.53087438       6.97390791       8.33959695       2.69200000      -0.05772161       0.01877243      -0.08551269
Fe       8.82132444       6.74295447      10.76800872       2.60800000      -0.14765351      -0.32626134       0.28539044
Fe      14.28534130       9.39839148       8.78931642       2.23800000       0.12936936      -0.26714027      -0.09109545
Fe      11.76845150      13.37175865       5.41620876       2.84900000       0.27038523      -0.02100811      -0.33442505
Fe      15.07483692      11.87756536       9.12207283       2.62300000      -0.31021895      -0.07202707       0.14441890
Fe      15.86810504      15.46437681      12.60403674       2.83000000      -0.27057608      -0.19988871       0.29652915
Fe       8.86688374      13.61109857      15.37482409       2.96400000       0.26172616      -0.18192715      -0.11876245
Fe       6.13108667      10.50055280       6.66862311       2.83000000      -0.13607777       0.39045157      -0.31794921
Fe      15.79008229       7.49496718       9.20693642       2.86300000       0.25783091      -0.13292700      -0.03660137
131
Lattice="23.460200869999994 0.0 0.0 0.0 22.613944770000003 0.0 0.0 0.0 22.57476696" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="9.194026210016364 2.3030626886118135 -1.561432111366049 2.3030626886118135 4.025331724224546 1.1489770867215081 -1.561432111366049 1.1489770867215081 10.182500107671098" energy=-967.43277812 stress="-0.0002424445750594241 -6.073128813439743e-05 4.11746427600849e-05 -6.073128813439743e-05 -0.00010614716741721164 -3.0298288821466747e-05 4.11746427600849e-05 -3.0298288821466747e-05 -0.000268510427886029" free_energy=-967.77497019 "energy_our GAP"=-971.8659149362286 "binding_energy_our GAP"=-3.938052540004671 "energy_GAP Dragoni"=-453263.48109938146 "binding_energy_GAP Dragoni"=0.7601725212039128 "energy_EAM Mendelev"=-457.1630106360844 "binding_energy_EAM Mendelev"=-3.489793974321255 energy_Finnis-Sinclair=-472.3354952635709 binding_energy_Finnis-Sinclair=-3.6056144676608466 pbc="T T T"
Fe      16.02784629       9.76133288      12.31515658       2.24300000       0.16081817      -0.53159746      -0.04911330
Fe       6.26208103      15.58296249       9.63397462       2.88800000      -0.06247858       0.17913563       0.09850301
Fe      12.60706977      15.79516414      10.98789397       2.52800000      -0.17524243       0.08031844      -0.04897937
Fe       8.88685972       9.59492457      11.26579034       2.39700000       0.05068792      -0.03652376       0.32132501
Fe      11.07096654       9.57076003      16.91920678       2.78900000      -0.15780642       0.24412962       0.18836965
Fe      11.66420615      12.07000066      17.22841988       2.73400000       0.23075578       0.15479726       0.13638634
Fe       8.34726339      14.26131493       5.78415994       2.89900000      -0.15068175       0.11599723      -0.02873857
Fe       9.95210464       6.29906029      14.48934258       2.78300000      -0.31629438      -0.17017981      -0.13205863
Fe      17.47705237       8.87972600      10.47457841       2.76400000       0.06538143      -0.25727595      -0.04563868
Fe      13.43573111      12.72756654      13.71628058       2.19500000      -0.54023764      -0.13159365       0.20750522
Fe      13.29352480      15.62378583       8.58885945       2.71200000       0.32369221      -0.16060962      -0.19071023
Fe      16.35350604      15.19553138      14.25012976       2.83500000      -0.06957987       0.03396740      -0.04495040
Fe       6.64507287      13.95340108      14.55082076       2.85200000      -0.06835639       0.01475330       0.00742896
Fe      12.09750546      10.46270511       8.28744071       2.42900000       0.30521821      -0.35391726       0.02294229
Fe       7.12178384      13.32694048      10.07472968       2.33600000       0.11210440      -0.10052141       0.01625602
Fe       6.29585243      12.59658224      12.45386822       2.72700000      -0.03539866      -0.03500101      -0.20440234
Fe       9.57260369      11.88983470       5.68543473       2.83600000      -0.44874142      -0.07420107      -0.16325430
Fe      14.78445036      14.41157024      12.42398935       2.44900000       0.13342815      -0.11920995       0.03063280
Fe      17.17665829      10.44068420       8.52801891       2.81200000      -0.05163915       0.08441812      -0.17404107
Fe      11.73799036       5.56625054       8.15403934       2.85600000      -0.23076231       0.13765847      -0.17905894
Fe      14.38561631       6.50657681      15.22673138       2.85500000      -0.09510064      -0.49088752       0.25200249
Fe      15.31111345       8.68604157      15.94210516       2.75400000       0.11282864       0.15864661       0.38809601
Fe       9.90530323      13.72543111      17.14626678       2.69200000       0.04526036      -0.23930789       0.05210147
Fe      10.09902268      11.75734857      15.39556658       2.34700000      -0.40818520       0.17409427       0.41140251
Fe      15.59544111      12.16040793       9.42797485       2.26800000      -0.14095067       0.25622849      -0.32791316
Fe      11.94102673      12.11140761       6.37867745       2.64900000       0.03808605       0.04581708       0.15463061
Fe      12.88499251       7.13879401      11.63047419       2.41200000       0.38421904      -0.08891426      -0.05959227
Fe      15.35792800       9.97965381      10.07206474       2.09600000       0.31675319       0.22161164       0.26614388
Fe      17.14613301      13.43856311      12.66437672       2.76400000       0.16792347       0.15018212       0.23622913
Fe      12.89646958       9.86796149       5.89541164       2.83500000       0.16336923      -0.01986962       0.06410110
Fe      16.31269486      12.27843878       7.12662961       2.80600000      -0.07303183      -0.16361777      -0.21238810
Fe      14.49880948      10.49462474      14.23680671       2.68300000      -0.15775731      -0.02170150      -0.26189784
Fe      10.58946359      14.35548776      11.21254202       2.27800000      -0.16601616      -0.32964666       0.38594104
Fe      15.21900389       7.59521911      10.87380312       2.59100000       0.07072087       0.14603169       0.33900845
Fe       9.63087138      17.61394477      14.17206717       2.84700000       0.21405101       0.35571662      -0.24428534
Fe       7.42724839       8.97773612       9.32021457       2.79800000      -0.06111263      -0.59795483      -0.00382481
Fe      13.79039491       9.47490741      11.66180588       1.95600000       0.36663353       0.42408038       0.58822521
Fe      17.03458920       9.03909782      14.39795926       2.76900000      -0.09783236       0.06902029       0.35968568
Fe      10.67831320       8.67368593      14.81950951       2.24000000      -0.16717861       0.27554911       0.04952745
Fe       9.33420320      11.12336971      17.57476696       2.85200000       0.01313271       0.10773951       0.28742539
Fe      10.65973903      12.82218968      13.14888292       2.44000000      -0.15907344       0.14603293       0.29315921
Fe      12.49008530       9.05498219      13.44331615       1.86800000      -0.79270250       0.03136593      -1.03446544
Fe       9.41358147      13.38394659       9.50865119       2.04900000      -0.01653629      -0.29061734       0.10397872
Fe       7.26548139      10.09879775      12.99593398       2.60600000      -0.21994797       0.19383507       0.52159412
Fe      14.34271510      11.83181767       5.75260783       2.85500000       0.17802182      -0.22805075      -0.07522865
Fe      12.28096463      11.13581838      12.44278890       1.79100000       0.69528630      -0.08230586       0.09441881
Fe      14.53351649      10.50593089       7.78967065       2.43400000      -0.39725198       0.33407982       0.44379635
Fe      11.30561147       6.91861838      16.37754596       2.87100000       0.35385917      -0.11427204       0.01529224
Fe      15.87490734       8.30087758       8.54392046       2.74300000      -0.12352672      -0.31918855      -0.48619727
Fe      17.11506592      11.31045104      13.75921588       2.59400000       0.06021827       0.17497827      -0.33640731
Fe       9.97258946       9.28840800       9.02640634       2.40500000       0.02246371       0.14335711      -0.13958336
Fe       8.48001556      15.44565827      10.46633524       2.23700000       0.04507430       0.23322727      -0.17732102
Fe      15.04074768      12.00016120      11.92131528       2.72600000      -0.05939171      -0.04260064       0.14683906
Fe       8.50452095       8.22020122      13.77415066       2.64800000      -0.20020624      -0.12550876      -0.27781319
Fe      10.27040869      15.67450484      13.29329214       2.44700000      -0.20977516      -0.56912983       0.11948269
Fe      10.74426161      15.46497935       8.97906970       2.32800000      -0.21963570       0.05259554      -0.15411151
Fe      14.62573258       5.85793730      12.61258788       2.94400000      -0.25954925       0.28287137       0.00754221
Fe      12.97251002       8.45845289      15.65614381       2.35000000       0.43034129       0.21401552       0.19528805
Fe       8.47260693       6.05432597      12.54611127       2.83600000       0.03667801       0.20038816       0.15767664
Fe      13.76194616      12.74459479      16.12357755       2.65400000       0.08203916      -0.53113275       0.42905463
Fe      18.46020087       9.80068044      12.44888176       2.87700000       0.14030155      -0.36469026       0.12080777
Fe      11.41787477       9.38673444      10.96846376       2.29900000       0.69971873      -0.35294038       0.08524519
Fe       8.11779614      15.05206626       8.09666163       2.59500000       0.08695961      -0.25770422      -0.10225753
Fe       9.03103940       7.27912590      10.65559933       2.44700000       0.16220285       0.07478405      -0.36713828
Fe       6.28106720      15.07099116      12.03530506       2.78500000      -0.17506914      -0.17003324       0.09388371
Fe      14.09190058      14.87684153      14.99630131       2.61200000       0.00123497       0.10114376       0.17934398
Fe      10.01533052      15.90650934      15.92167460       2.67000000       0.18285517       0.09509057      -0.10473445
Fe      15.83907121       9.54539274       6.29012530       2.89700000       0.15365712       0.24541787      -0.23173151
Fe      14.31327984      16.57783085      13.15588670       2.86000000       0.25466950       0.19316571      -0.09725431
Fe      11.81314206      17.44560056       9.36698437       2.91100000       0.07836611       0.27494088       0.12270241
Fe      10.00961306      10.38279032      13.24870189       2.56400000      -0.12732646      -0.08039413      -0.25357005
Fe      14.88466140      16.25420111      10.42657121       2.89600000       0.37476968      -0.14687447       0.17035137
Fe      13.33274024       8.68072885       9.38431614       2.36300000      -0.26065246       0.89350779       0.30287312
Fe      17.40472028      11.48323205      11.01095623       2.68800000      -0.31827580      -0.00769061       0.07611767
Fe       7.84370886      15.96773437      14.36124815       2.64400000       0.29744675       0.49162102      -0.16951686
Fe      12.34206644       6.66728806      13.97894163       2.64900000      -0.11530753      -0.08959569       0.15906608
Fe      13.84788074      12.98516568       7.81568076       2.42400000       0.25411328      -0.06891789      -0.50344998
Fe      16.52642981      14.09059060      10.54047123       2.48300000      -0.10181370       0.17463201       0.22647200
Fe       8.35428699      11.19509770       9.49462999       2.14000000      -0.21170814      -0.03893188      -0.10490861
Fe      12.25194677      14.57941677       6.76920054       2.77400000       0.09315383       0.08958666      -0.19321664
Fe      12.00898626      17.41530861      12.75081381       2.83700000       0.03066390       0.05366377       0.29889811
Fe      12.20541475      16.39433677      15.01391499       2.78600000      -0.39631680       0.33126844      -0.00360693
Fe       8.07424186      12.02153355      14.07234493       2.27800000      -0.01740321       0.29024534      -0.28430906
Fe      10.79466281       5.59796447      12.02868692       2.68800000       0.11863819      -0.29648393      -0.27609268
Fe       7.95144687      16.90558545      12.14232530       2.83700000       0.12327110       0.05512040       0.43803280
Fe      13.83998964       6.56217583       9.01406901       2.72200000      -0.25339065      -1.09162244       0.05297405
Fe       6.10315726      11.30799007       8.54633706       2.87900000      -0.03509061      -0.09915773      -0.16257586
Fe      10.55492348       7.81050932      12.54031462       2.39700000      -0.16426853       0.29370318      -0.03688964
Fe       9.20275919      13.97273839      14.79290298       2.33300000      -0.14256230       0.10040359       0.34474568
Fe       8.47127449      10.04883287      15.52520991       2.71800000      -0.18902160      -0.18441217      -0.22621771
Fe       7.91633056      12.52619638       7.44910990       2.50400000      -0.02019089       0.44011470       0.42116474
Fe      11.67201296      13.83528159      15.22973875       2.45800000      -0.49514111      -0.49157706      -0.37097273
Fe      11.70232280       7.99536989       7.52682542       2.56200000      -0.08341556      -0.14346004       0.17833917
Fe      11.33255584       7.20882158       9.81345164       2.40900000      -0.00070406      -0.10842665       0.25559437
Fe       7.85360974      15.04960731      16.63394492       2.88500000      -0.14222636      -0.06680613      -0.22325480
Fe      11.93046874      13.27372700       9.08194725       2.51500000      -0.67255046       0.10666942       0.10551063
Fe       5.00000000      12.74537192      10.29338860       2.89300000      -0.41794664       0.16441199       0.00256489
Fe       8.59860252      11.97748360      11.73197638       2.44600000       0.25076016       0.01651738      -0.00361755
Fe      12.58000571      13.15433608      11.51272570       1.50700000       0.01104489       0.17704956       0.05397592
Fe      12.15764605      10.97596174      14.96412951       2.37400000       0.50817046       0.03927951      -0.16874614
Fe      15.68045458      14.41538858       8.29557317       2.84900000       0.21585720       0.25325866      -0.03443924
Fe      10.26444713      16.97818294      11.16578252       2.65200000       0.09076623      -0.01352673       0.06687814
Fe       9.13140620      17.19214861       8.96053080       2.92500000       0.08434476       0.03725509      -0.14095977
Fe      12.52060080       5.00000000      10.41205034       2.91900000      -0.01353319       0.38295038       0.09069399
Fe       9.97629479       5.17110291       9.76895315       2.91900000       0.02631195       0.07247576       0.13435589
Fe       6.44075699      10.73482551      10.83148087       2.62000000       0.12895839      -0.15597328       0.20001874
Fe       9.42937884       7.20957841       8.20383247       2.88400000       0.11657962      -0.16392390      -0.17328117
Fe      15.59485176      12.92963095      14.56489117       2.39300000       0.21133581       0.32686355      -0.35829840
Fe      13.63778435      10.44108342      16.82506377       2.75100000       0.16890740       0.06453972       0.27682347
Fe       9.11622144       7.92241412      16.41788712       2.89700000       0.06497872       0.01353173      -0.11831447
Fe      10.01265048      16.01928600       6.74236860       2.95600000       0.07813946      -0.08774776      -0.07300047
Fe       7.82312424      12.63171867      16.38145494       2.77600000      -0.03505001      -0.46830025       0.02036469
Fe      13.96857862       8.04829918       7.02771756       2.74200000       0.50723930       0.08017408      -0.18546775
Fe      12.14523809      14.80301626      17.16862091       2.89600000       0.30561611       0.21677749       0.00243465
Fe      10.15089354      13.71996275       7.31741102       2.08000000      -0.17743871       0.37856009      -0.45146744
Fe      16.94210573       7.49760111      12.56698864       2.88300000       0.06804001       0.01015087      -0.17890911
Fe      12.49612575      14.84878388      13.17389401       2.34000000      -0.52154607       0.14145596      -0.25656162
Fe      10.52924007       9.78452947       6.45454386       2.64900000       0.00326879      -0.26406111      -0.21143073
Fe      10.60393797      13.97811100       5.00000000       2.88400000       0.21914414      -0.05671240       0.27732171
Fe       6.94820329       8.14819411      11.60010263       2.90400000      -0.19823388      -0.00337364       0.19205253
Fe      14.72411962       8.00559848      13.56953389       2.28700000       0.01628189      -0.05036603      -0.40061361
Fe      14.12473065      13.94829710      10.09837606       2.13100000       0.18593216      -0.44660318      -0.15485814
Fe      10.13612584      11.56334780       8.07319212       2.08500000       0.03511944       0.07231856      -0.24892772
Fe      10.70165103      11.57733078      10.59550981       2.48800000      -0.14169451      -0.05328889      -0.19152679
Fe      16.62853296      16.01320359      12.05428679       2.84600000      -0.03984974      -0.05914425       0.02073921
Fe      15.96377314      11.02148408      16.04322768       2.79200000      -0.06088657      -0.08407765       0.14908290
Fe      13.29410032      11.34216261      10.05883976       2.39600000       0.27801225       0.23901703       0.03547426
Fe      17.85246059      12.81103205       8.98392219       2.87000000       0.14121780       0.19968249      -0.30332336
Fe       8.28884230      10.01736354       7.31473544       2.82700000      -0.21926877       0.11158220      -0.36009562
Fe       5.96018392      13.78172741       8.01901726       2.88200000      -0.15643839      -0.07836123       0.00386515
Fe       8.33854795      14.21132399      12.53297971       2.44700000       0.28920755      -0.46905475       0.22675041
132
Lattice="22.07180168 0.0 0.0 0.0 22.104831660000002 0.0 0.0 0.0 23.079238809999993" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="12.402210678543304 -3.018055536758552 -1.9598704506941755 -3.018055536758552 9.98436238605316 -3.4246162257277533 -1.9598704506941755 -3.4246162257277533 15.406388610118915" energy=-976.87240572 stress="-0.00033035933936903446 8.039234771487686e-05 5.220533049485876e-05 8.039234771487686e-05 -0.00026595479204236306 9.122195899165128e-05 5.220533049485876e-05 9.122195899165128e-05 -0.00041038202746442173" free_energy=-977.20983205 "energy_our GAP"=-980.8205548060985 "binding_energy_our GAP"=-3.949687510396571 "energy_GAP Dragoni"=-456724.59803210496 "binding_energy_GAP Dragoni"=0.751912222372539 "energy_EAM Mendelev"=-462.1135107898245 "binding_energy_EAM Mendelev"=-3.500859930225943 energy_Finnis-Sinclair=-477.9631430468817 binding_energy_Finnis-Sinclair=-3.620932901870316 pbc="T T T"
Fe      15.79670000      13.20123534       7.44249306       2.83600000       0.22594487      -0.09119900      -0.11801702
Fe      10.17873564      13.72777844      16.31061979       2.53300000      -0.01206582      -0.30402160      -0.36385459
Fe      15.82620734      13.73247271      10.11359797       2.70300000       0.28080868      -0.04831712      -0.03554880
Fe       5.00000000       6.53228436      11.50516838       2.92800000      -0.04820202      -0.01606955       0.13046764
Fe       9.01940151      14.29803416      12.36675556       2.37900000      -0.15745873       0.45729332      -0.23211936
Fe       8.35483285       6.92754065       9.71143152       2.57600000       0.30258413       0.29356667       0.08787422
Fe       7.76033155      16.44602992      12.17561272       2.88100000       0.14528453       0.04325179       0.01245346
Fe       9.35764964      11.36642049       5.21563060       2.95000000       0.01089419       0.05377102       0.08686159
Fe      10.40670260       6.37571992      14.66595110       2.72700000       0.02758439      -0.19122005       0.18785714
Fe      14.50986782      11.87366048       9.17337446       2.59300000       0.00875810       0.22282225      -0.11520035
Fe       7.02066688       7.44302391      11.67609185       2.19800000      -0.15715235      -0.24577998       0.42666120
Fe       6.25860422       5.59231521       9.52490395       2.82100000       0.09267507       0.11140392       0.04006185
Fe       7.63223193      12.28723275      12.71891050       2.43400000      -0.03553356      -0.13341775      -0.41690238
Fe      11.67302905       9.98236787      14.97471250       2.26800000      -0.37162588       0.11993838       0.34335186
Fe       8.94581660      12.97278587      14.44109893       2.46100000       0.23184900       0.17608989      -0.02855898
Fe      10.13078863       8.76839020       5.22683565       2.83600000       0.13599006       0.26202111      -0.17929507
Fe      12.08145772      15.59268182       9.32143316       2.88000000      -0.00837518       0.53679617      -0.24958541
Fe      13.40142765       9.69352778      16.65685185       2.81500000       0.49728673       0.10755327       0.19955411
Fe       7.28342550       9.86669847      12.53042102       2.13300000       0.14255879      -0.26700952       0.37637365
Fe      12.91438708      13.42357359      12.91878179       2.46000000      -0.69300392      -0.29415092       0.24165295
Fe       6.81223155       6.01947586      13.55173093       2.87800000      -0.16715228       0.34144123      -0.28564729
Fe       7.93222078      11.13121475       9.01719551       2.17200000      -0.12495899      -0.12058031      -0.04847481
Fe      12.27702700      14.51608348       6.83542120       2.91400000      -0.35454313       0.17008592       0.01805006
Fe      14.15322264      14.56517215       8.41004837       2.60000000       0.24218974      -0.32207246      -0.14802359
Fe      10.83911760       6.49287122       8.57445568       2.61100000       0.04054435       0.21916619      -0.10859391
Fe       7.68447851       8.97215337       5.79995343       2.81700000       0.08701331       0.09023896      -0.31432965
Fe      11.84971820       7.86176379      16.06792436       2.72600000      -0.03822197      -0.68571216      -0.09870058
Fe      14.97719899      14.83182422      12.30681610       2.62000000       0.22579098      -0.16233981       0.22918317
Fe       9.18472039      15.76539617      14.43555178       2.75100000      -0.19175824       0.10582695       0.29764251
Fe      13.75891310      11.37291970      14.62125227       2.44100000      -0.22604050      -0.05193734      -0.49504227
Fe       7.61086529       8.93682446       8.15900619       2.12800000      -0.53311704      -0.16023661      -0.54064815
Fe      10.46861728      12.29716637      12.21501811       2.31500000       0.17888465       0.13552052      -0.06764113
Fe      13.02951977       6.94677168       7.59478964       2.47700000       0.42112482      -0.06916197      -0.06738485
Fe      14.76419377       5.66492351       8.58331114       2.84500000       0.02967828      -0.13944588      -0.31383802
Fe      12.81931102       8.30860839       5.51574412       2.83200000       0.07576782       0.03654706      -0.18819682
Fe       8.50685488      13.19986769      10.22488740       2.45300000      -0.00237846      -0.27917824      -0.04324275
Fe      12.47358735      11.84826213      10.75234695       2.19500000      -0.74877935       0.39297171       0.22279713
Fe       9.25196899       6.32228824      12.44404449       2.48600000      -0.30164339      -0.49261954      -0.00693162
Fe      11.62054677       5.64504640      12.25278027       2.71400000       0.26833130      -0.21971609       0.49357466
Fe      11.21117928       9.80574236      11.04224235       2.32400000      -0.09993960       0.44588531      -0.10289005
Fe      15.27155530       7.48827930      13.23517594       2.77900000       0.16284618      -0.31483094       0.02347768
Fe      10.23129116      11.94329818       9.32400991       2.41700000      -0.10926165      -0.36846614       0.39787894
Fe       8.92052925      10.93633175      11.13344606       2.16500000      -0.01337191      -0.35656032      -0.16650698
Fe      12.40388552       8.45027190       9.49096081       2.16300000      -0.74233973      -0.21621308      -0.36542726
Fe      16.03888930       9.74142325       9.02772271       2.62200000       0.24653272       0.27942447      -0.46586095
Fe       5.42449702      10.85998878      13.52261696       2.75800000      -0.16590508       0.34180245      -0.12163169
Fe      10.92937010       9.70024801      17.48356966       2.79600000       0.05818896      -0.36778402      -0.07598832
Fe       9.60813844       8.68536713      15.50393531       2.23700000       0.22058248       0.73551629      -0.22480685
Fe      12.22961198      13.14207975       8.78350345       2.22300000       0.15083575       0.59230384       0.23520983
Fe       5.56292025      10.31184865       8.90288096       2.73400000      -0.35385131       0.06265368      -0.24072890
Fe       8.66561139       5.28115482       8.12677989       2.90800000      -0.22000409      -0.04977814       0.12693854
Fe      12.82609810       6.44307492      14.11168904       2.70900000       0.37851251      -0.29234101      -0.00178515
Fe      13.35378358       7.88712065      11.75457928       2.75300000      -0.03264589       0.21486435       0.16659253
Fe      16.03042534       8.59722508      11.15733456       2.52700000      -0.02749272      -0.12909238       0.14316605
Fe       8.28448184       7.97336459      13.83294032       2.24100000      -0.14332970       0.21900083      -0.24259505
Fe      12.08244647      11.74612603      16.72815489       2.36000000       0.06563358       0.22171229       0.05415751
Fe      13.98414552       9.99327401      10.45034314       2.31900000      -0.38515119      -0.04418104       0.04581544
Fe      12.47856472      10.51361578      12.73208078       2.33900000      -0.04558487       0.47323956       0.56887298
Fe       6.79998305       6.85054787       7.44334535       2.76200000       0.08885238      -0.39984373      -0.18649502
Fe      15.00695202      13.47114432      14.31475789       2.74300000       0.13015764       0.42578974      -0.16146065
Fe      14.75971044       9.90853237      12.74739636       2.27100000       0.25464865      -0.49130925       0.16645290
Fe      13.40465323      15.60791430      14.06783619       2.75100000       0.19855263       0.12244426       0.55419876
Fe      11.39474674      12.31822273      14.43025369       2.30200000      -0.49975377      -0.64652420      -0.35961829
Fe       8.40944377      12.85643876       7.51579482       2.63300000       0.27348681       0.13272810      -0.14438361
Fe      13.54980296      12.30835406       6.89326544       2.49600000       0.02092174      -0.30576659       0.05744450
Fe      11.42861023      15.73165594      15.93975041       2.88000000       0.14546217       0.19405497       0.04237650
Fe       9.73281539      10.38208244      13.45037674       2.52800000       0.02455676      -0.23607356       0.26200274
Fe      14.64403377       7.88238660       9.28034178       2.12000000       0.30096285      -0.33294680       0.00823580
Fe       7.44474011      14.81572463       8.71455000       2.84400000       0.02653243       0.07639696      -0.25475636
Fe      13.48222844      13.96367447      10.64760949       2.21200000       0.26196095      -0.07584872      -0.45562206
Fe       9.44837554      10.33402035       7.20125017       2.48700000       0.22036928      -0.04298272       0.17273972
Fe       6.17295023      12.76231947       8.87287260       2.86000000       0.17396574       0.45791208      -0.10144538
Fe      11.12090714       6.62734183       6.03578913       2.88700000       0.01654718      -0.26255858      -0.04763615
Fe      11.94091251      13.80181253      17.82407085       2.91600000       0.23451973       0.12132240       0.18091904
Fe      16.46100766      11.02683369      11.17867351       2.66000000       0.03700449      -0.15031300      -0.04192444
Fe       5.81480528       8.39274986      13.70290329       2.83200000      -0.17127183      -0.10118245       0.46533568
Fe      11.06502583      14.64396953      13.73407600       2.44500000       0.17001458      -0.67880334      -0.02911526
Fe       6.91190447      11.05372244       6.82691030       2.86100000      -0.22665245      -0.28258612      -0.12691688
Fe      11.03125322      14.16786745      10.90385890       2.56400000      -0.05005438      -0.18810311       0.06489476
Fe       6.78067214      14.41065101      11.10509583       2.69500000      -0.31079226      -0.02993404       0.10416839
Fe       8.25163107       6.36473659      15.61311161       2.74500000       0.06543809      -0.40815846      -0.08447731
Fe      11.71116214      10.51412176       5.95935050       2.42200000       0.44823061       0.38403226      -0.09588772
Fe      11.17248723       8.11948808      13.24558044       2.66200000      -0.33639774       0.49806912       0.12237882
Fe       5.79450696      10.45332241      16.04881661       2.85900000      -0.26628223       0.21639457       0.07358631
Fe       7.29522524       9.28991498      10.33402589       1.91800000       0.45611529       0.42042866      -0.18189451
Fe      10.79205081      12.53571438       6.92337330       2.40800000       0.14883299      -0.15912948      -0.41382474
Fe      13.73806381       9.59478563       7.59062904       2.46900000       0.25406424       0.02175984      -0.09303530
Fe      15.15603343       7.92851555       6.89256969       2.94200000       0.00083100       0.08492077       0.05005001
Fe      12.56536292      15.94305133      11.85221028       2.65500000       0.04025818      -0.12006486       0.20648605
Fe       9.19321098       8.62629587      11.70346378       2.07000000      -0.29851852       0.01522816      -0.21356193
Fe      11.31543473       8.67322698       7.38976518       2.30800000      -0.06082990      -0.25172591      -0.02487365
Fe       7.63628913      10.46077475      14.81879752       2.37900000       0.68870834       0.05187032      -0.48492832
Fe       5.31952813      13.14393671      12.58925782       2.86400000      -0.37653692       0.04711156       0.08226676
Fe      10.07969626      14.38005412       8.39919352       2.67300000      -0.11469205       0.07953376       0.22345375
Fe      14.51998402      16.08831212      10.33417911       2.87700000      -0.06415872       0.09242529      -0.27968243
Fe       7.04150353       8.34511487      15.94976857       2.74400000      -0.08212234      -0.03515559       0.31101697
Fe      12.93126873       6.03555572      10.09806915       2.73500000       0.13694024      -0.20436025      -0.09836876
Fe      10.20911787      16.43734391      12.21282903       2.65200000      -0.05206471       0.09629282      -0.25956007
Fe       8.42064493       9.85783938      17.33895889       2.80000000      -0.30202425      -0.18674007       0.07761148
Fe      16.81837126      13.19925902      12.27724713       2.85600000       0.22239412       0.26540367       0.13509988
Fe      12.87308366      13.79369575      15.60709588       2.46800000       0.00295620       0.03946420      -0.14248109
Fe      14.12156935       5.48128839      12.28469683       2.83400000      -0.52784161      -0.27220858       0.10446519
Fe      15.57089097       6.32348620      10.75757341       2.77700000       0.08798360      -0.10789749       0.38458000
Fe       9.07012135      15.61878439      10.23910463       2.69900000      -0.18124921       0.27346664      -0.01351869
Fe      12.24339954      12.62646455       5.00000000       2.93200000      -0.22969034      -0.01454238      -0.08038263
Fe      11.52678205      17.10483166      14.01096428       2.82800000      -0.02871896      -0.03542118      -0.07379740
Fe      16.22817985      11.47314307      13.85358683       2.64500000       0.21690597       0.02096160      -0.04262800
Fe       9.91732432       5.10057668      10.40952469       2.83200000       0.03696025      -0.36560913      -0.32008039
Fe       6.22135534      11.56130485      10.95029778       2.54700000       0.25940249       0.04669721       0.15051528
Fe       9.77883617       9.05363878       9.29247970       2.56700000      -0.05611768       0.29911354      -0.11216695
Fe      11.97878793      10.73283654       8.51340426       2.38400000      -0.20242700       0.09910356       0.18553877
Fe       9.99272261      11.94889321      18.07923881       2.91600000      -0.01208829       0.10587602       0.16493030
Fe      14.62181887      12.17998855      11.98541967       2.44900000      -0.08700174       0.04363019      -0.06826651
Fe      15.47137886       9.58406345      15.13174506       2.82800000       0.18124258      -0.15225872       0.16954224
Fe      15.73315172      10.82178959       6.97149255       2.77300000       0.13081552       0.20947113       0.15805684
Fe       7.83887020      14.49954014      16.01954645       2.86500000      -0.17302410       0.14516817       0.18719945
Fe      14.00791012      10.52073760       5.29146732       2.88200000      -0.05739994      -0.07702536       0.05131683
Fe      10.86479046       7.30416371      10.82910925       2.17400000      -0.01776266      -0.05445679      -0.06827436
Fe       9.15918070       7.48250099       7.09627659       2.45100000      -0.00156470       0.18592892       0.31434398
Fe      13.47089577       8.63099796      14.35460235       2.27300000       0.00237382       0.48733433      -0.25056476
Fe       7.82182410      12.14184716      16.71354202       2.70000000      -0.05845475       0.36656054       0.05805878
Fe       5.49104217       8.84337641       6.97450108       2.86100000       0.03617716       0.21267879      -0.01132867
Fe       5.06650520       9.25604518      11.40996623       2.89900000      -0.03661635      -0.10299121       0.12021706
Fe       6.40540618      12.77248636      14.79769171       2.65800000      -0.08466361      -0.39508693       0.41050558
Fe       9.52428618       7.40383656      17.30899927       2.86800000       0.06186135       0.22875729       0.27896547
Fe       5.62533629       7.88008894       9.37882904       2.68200000       0.10761815      -0.30008371       0.04052999
Fe      17.07180168      11.93604034       9.02017187       2.84600000      -0.10147100      -0.02806648      -0.20515386
Fe       7.04469882      14.72978809      13.64332861       2.60800000      -0.16201328      -0.21766002       0.11826505
Fe       9.79901498      11.18853921      15.84436985       2.22900000       0.10811298      -0.11140538       0.03925921
Fe      17.05962109       9.27175984      13.21993995       2.90100000       0.16830382       0.14428906      -0.01529059
Fe      14.49613353      12.13773300      16.58310737       2.92700000       0.16337869       0.07072977       0.31768720
Fe       7.55886740       5.00000000      11.35450872       2.83400000       0.18204820       0.01219746       0.24617862
133
Lattice="22.972236010000003 0.0 0.0 0.0 22.571986860000003 0.0 0.0 0.0 22.89458309" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="10.478331155458807 3.4430366238830143 1.977042830344892 3.4430366238830143 10.672600270977709 0.35500133834942044 1.977042830344892 0.35500133834942044 11.096542367117769" energy=-984.29549786 stress="-0.0002754782614288913 -9.051839735845433e-05 -5.197700984952483e-05 -9.051839735845433e-05 -0.0002805856508975468 -9.333084633661384e-06 -5.197700984952483e-05 -9.333084633661384e-06 -0.00029173120736627345" free_energy=-984.61047235 "energy_our GAP"=-988.3262837479338 "binding_energy_our GAP"=-3.95025345169961 "energy_GAP Dragoni"=-460185.54452888475 "binding_energy_GAP Dragoni"=0.7450576118217214 "energy_EAM Mendelev"=-465.2425187977984 "binding_energy_EAM Mendelev"=-3.498064051111266 energy_Finnis-Sinclair=-480.9527079513794 binding_energy_Finnis-Sinclair=-3.6161857740705217 pbc="T T T"
Fe      11.94982588      15.14330415       8.98937387       2.45700000       0.01841945      -0.07499072       0.27540926
Fe       8.95584631      11.38048731      15.14116593       2.52800000       0.37342737       0.16856078      -0.11179380
Fe      11.90565339      14.29885717       6.80443447       2.57200000      -0.19144809      -0.29537359       0.15172156
Fe      15.69050371      12.23913878      11.49476818       2.64700000      -0.32833252      -0.12132485      -0.03074031
Fe      16.94895028      13.21334133      13.58189450       2.83900000       0.00420056      -0.00991466       0.02769995
Fe      10.76722961      12.48141527      13.61807243       2.68200000       0.37364177      -0.25244415      -0.07122860
Fe       9.67464210       8.78839552       8.79205995       2.28500000      -0.14891073      -0.23957866      -0.49164995
Fe      17.97223601      12.59140718      11.50312103       2.83200000      -0.34837873       0.07494641       0.01202699
Fe       9.92290963      14.92612432      10.35256595       2.21500000      -0.34516159      -0.07901588       0.51158825
Fe      10.06708423      10.76393161       5.41016080       2.89300000       0.04532192      -0.03776660      -0.28413858
Fe       9.39822388      15.03722308       7.97027519       2.50400000       0.03580525       0.03731428      -0.07729313
Fe       7.89153575       7.10661303       8.98674667       2.92200000      -0.09751182      -0.47661145      -0.15645045
Fe      11.96487620       6.02560177      13.63051362       2.68600000       0.20116186      -0.14847158       0.08422263
Fe      15.71076360       8.01158421      10.94195973       2.69900000       0.40855452       0.08824398      -0.33680312
Fe      12.46764662      14.78592480      16.78072196       2.87100000       0.44142219      -0.03282952       0.11655976
Fe      14.73118727       8.11378893       8.50315787       2.72100000       0.19075187      -0.23901154      -0.12213194
Fe      12.09253393      10.08254424      17.89458309       2.84000000      -0.12157741       0.03601167       0.29984102
Fe      13.41212863      15.71420221      14.73880185       2.79800000       0.20020865       0.26465597       0.37013219
Fe      10.73289755       7.44843542      15.05057874       2.51100000       0.15599394      -0.05336702       0.41952090
Fe       9.02689217      10.96366532       7.61285763       2.50800000       0.02424624      -0.14168952      -0.21270410
Fe       9.95596237       7.52715730      12.70313543       2.54800000       0.24116636       0.37336177       0.06558239
Fe      13.36537318      12.37539638      12.49734200       2.10500000      -0.12948597      -0.20541216       0.22944816
Fe       5.21196952       9.30171413      12.75393325       2.88000000      -0.11314979      -0.09239458       0.20367413
Fe      11.02818339      15.07826512      14.88781782       2.31900000      -0.17111769       0.10543762       0.11984755
Fe      11.40217868      10.58713791       9.27321371       2.24300000      -0.14996471      -0.04700848       0.09465939
Fe      14.42093206      16.07177560       9.80405606       2.76800000       0.06644027       0.26216924      -0.03141076
Fe      12.42067995       9.15339365      15.65593025       2.10000000       0.09539317      -0.19097162       0.13760268
Fe       6.38458544      12.46366717      15.22370843       2.70400000      -0.05896254       0.02474618      -0.27249744
Fe      12.80508770      13.15653941      15.01527877       2.50100000       0.19996067      -0.17711252       0.03971125
Fe       7.19772168       9.42542305       8.96942772       2.52300000       0.13095110       0.60544742       0.19281055
Fe      16.32164981      13.96343124       9.62665153       2.80000000       0.10035138       0.21417591      -0.02196122
Fe       6.43925168      11.04735193       7.39161413       2.94000000      -0.11015220      -0.10995774      -0.02688207
Fe      12.37547568      12.47137032      17.61041273       2.77600000       0.21130342       0.41912486       0.35883716
Fe       8.91199332      13.78784551      14.51763656       2.31800000      -0.42169876      -0.19966300       0.01593273
Fe       7.92210415      16.43868030      10.03430845       2.71200000       0.23591310       0.19917825       0.21319183
Fe      15.40268023      10.06367767       9.64792449       2.34100000       0.47137727       0.26834329       0.25992945
Fe      12.64662104      12.83177129       8.79364643       2.24700000      -0.05212669      -0.29143451       0.04449779
Fe       8.53121098       8.54717053      10.92541179       2.30900000      -0.04382859      -0.12629980      -0.09662163
Fe      11.52118568      13.15677854      10.92434300       2.62700000      -0.02338584      -0.20244951       0.23629765
Fe      16.15444946      14.80489794      11.77079259       2.80800000       0.04208643       0.19078053       0.05500231
Fe      11.53443962      16.81056888      13.36031579       2.82300000       0.15442739       0.18900176       0.14139952
Fe       7.89255255      14.04006207       9.74969024       2.29100000      -0.36666834      -0.00921021       0.02375923
Fe       6.92741887      16.78561570      12.69986755       2.89800000      -0.16746972       0.11882586      -0.02391508
Fe      11.03193973       9.24583184       6.94550433       2.52600000       0.28330664      -0.02419568       0.14993619
Fe      13.15460035       6.08649799       7.80679272       2.84000000      -0.02096669      -0.07241298      -0.04673085
Fe      11.81894820      12.68959208       5.00000000       2.90800000      -0.20413693      -0.16040024      -0.20585160
Fe      10.98075796      16.85694256       7.29089144       2.69400000       0.04151246       0.00679625      -0.04924238
Fe      11.95426485       5.26728363       9.75022096       2.82200000      -0.31709727      -0.17419472      -0.46650160
Fe       6.26116146       7.91563042      10.70382039       2.90100000      -0.31073477       0.12648206       0.03338071
Fe      10.52686620       5.18177927      11.92996679       2.89800000      -0.10863996      -0.17658980       0.02793209
Fe      13.28636489      16.33761317       7.29885058       2.82300000       0.14197460       0.37961006       0.07397626
Fe       9.07834212      15.30618168      16.39178131       2.90500000      -0.22825120       0.09478630       0.04512026
Fe       6.97178259      10.45222356      11.47191276       2.49700000       0.05429844      -0.28452951      -0.19994799
Fe      17.15763355      10.00685354      11.19171177       2.79700000       0.19319504      -0.06221315       0.50340262
Fe      11.73130585       7.57428937      17.23432636       2.96300000       0.07626629       0.12719689      -0.00068820
Fe      14.29232651       7.14879813      12.71384242       2.65100000       0.28228622       0.07952393       0.08042898
Fe      14.33203671      14.40795029       8.07983700       2.57100000      -0.12189958       0.21523379      -0.01337530
Fe      13.41626209       8.91989539      10.62971295       2.49900000      -0.21791095      -0.03728491       0.08548118
Fe      12.12330822       7.88372770       8.91469628       2.46900000      -0.41605734       0.06683971      -0.03746679
Fe       6.71412139      15.44508340       8.17907381       2.74400000      -0.08011239       0.00832089      -0.23001679
Fe       9.63464405      13.10070290       6.10950541       2.67200000       0.20717001       0.41134678       0.15875902
Fe      11.93082266      16.08203270      11.14061383       2.39300000      -0.02524565      -0.07879110      -0.02323065
Fe       8.51338546       7.57996707      16.69491426       2.98100000       0.04593815       0.06186333      -0.40495093
Fe       9.13058165      12.67272501      11.49631490       2.52500000       0.00406339       0.24573234      -0.30889521
Fe      12.95653077      10.79076915      14.08857567       2.07000000      -0.29758824       0.02935407      -0.27259763
Fe      13.54330914      11.31432265      10.40111689       2.19200000      -0.92886479       0.67378709       0.58545146
Fe      14.05019437       6.47015737      10.07894149       2.60300000       0.20851464      -0.06623694       0.18929949
Fe      14.02838065      16.21200314      12.29593604       2.81100000       0.29706216       0.14124524      -0.10364200
Fe       5.15157899      11.67790819      13.02165227       2.75900000      -0.24876619       0.11247660      -0.07914998
Fe      13.94465654      14.01678419      10.71420521       2.65000000      -0.24565014      -0.38186049       0.07550525
Fe      16.31522923      10.66876559      15.76755044       2.93000000      -0.16587325       0.07680722       0.49783661
Fe       8.66400530       6.37071976      14.19052391       2.91900000      -0.24262920      -0.17410107       0.16094373
Fe       7.66119534      13.13658206       7.39352881       2.46300000       0.34813643       0.33605957       0.20825919
Fe      15.36870065      10.32186982       7.11846625       2.97800000      -0.01432206       0.05892040      -0.13673594
Fe      13.74676919      12.52595582       6.60845938       2.78900000       0.15596969      -0.40301160      -0.38284801
Fe      12.08733636       7.00058970      11.40273721       2.20300000       0.16610404      -0.44080531      -0.22778385
Fe       8.92634935      16.27630803      14.13551574       2.71300000      -0.07354276       0.18587900      -0.13440875
Fe       9.78813503      11.44891144      17.69677354       2.85800000       0.04762339       0.00162423       0.20059430
Fe      14.97931721      12.19621340       8.70685148       2.31800000       0.60608411       0.13665792       0.25525278
Fe      12.41946826      14.46260275      12.90355882       2.25000000       0.11624585       0.18444145      -0.11916641
Fe       5.00000000      10.45265503      15.18807893       2.88700000       0.16136764      -0.23558998       0.04528134
Fe      14.69518510      14.12780745      13.51203750       2.39700000       0.57436625       0.07754656      -0.54646087
Fe      12.52051948       8.51680475      13.20941756       2.48000000      -0.34566094       0.31358515       0.00902608
Fe      10.05367370       9.34242616      16.66788926       2.45500000      -0.03894740       0.14245950      -0.39818090
Fe      10.15255175      14.68961197      12.66527109       2.24700000       0.26667691       0.14769924      -0.44999880
Fe       7.80565846      14.83342377      12.20053659       2.40600000       0.21890512      -0.75076269      -0.25523915
Fe       7.44827167      10.16794953      16.41747282       2.87400000      -0.24026860       0.18023453       0.79184847
Fe       9.36328181      10.71728634      10.24198280       2.08900000      -0.04489313      -0.28884756       0.37267103
Fe      10.00723442       6.68248041      10.07654556       2.43700000       0.47450915       0.15019843       0.07351936
Fe       7.02448887      10.37381871      13.97363246       2.23100000      -0.33758190      -0.11097854       0.09732087
Fe      14.81320729       9.17768033      14.72555755       2.53700000      -0.34043018       0.28062288      -0.15024591
Fe       6.21172744      12.82261182      11.11638213       2.38300000       0.09028838       0.40072796       0.26168172
Fe       7.81496684      15.11519579       6.03766757       2.80900000       0.10317278      -0.01540759      -0.11529530
Fe      17.22911351      11.70355280       9.40896834       2.81900000       0.10431146       0.02335862      -0.09276745
Fe       6.31251080       8.38167109      15.15590514       2.91200000       0.00360227      -0.30763939       0.01428239
Fe      16.43397669       8.39325434      13.23459439       2.88600000       0.25720897      -0.09623337      -0.27214200
Fe      13.95060004      11.14646535      16.39164328       2.57000000       0.07373897      -0.10658309      -0.29447577
Fe       5.28218215      10.80091761       9.93923653       2.96000000       0.10873641       0.06774619      -0.21149151
Fe       9.51932309      16.90761721      11.86278579       2.71400000      -0.28221323       0.11474936       0.09326337
Fe      12.80660256      10.47344832       5.63197278       2.85400000       0.05353803      -0.00022463      -0.16422035
Fe      11.66366518      10.81316873      11.95438196       2.60200000      -0.01694015      -0.03922564      -0.34902027
Fe      10.48501580      13.34878280      16.37196851       2.32300000      -0.13810805      -0.09849051      -0.06547530
Fe       5.71647135      13.31260335       8.79220934       2.83700000      -0.55694915      -0.35901099       0.05123958
Fe      14.84671545      13.55270612      16.07059984       2.96900000      -0.42695683      -0.04354125      -0.14008249
Fe       8.14083941       6.22122035      11.51249019       2.89700000      -0.41390321      -0.26073863       0.10479272
Fe      11.42099533      11.69390276       7.16114886       2.27400000      -0.08719924       0.30630775      -0.42946468
Fe      13.33047975      10.26774789       8.08678483       2.42200000       0.05216042      -0.15828763      -0.01536874
Fe       8.30383899       8.88233410       6.81367764       2.95000000       0.21269631      -0.02223028       0.28038405
Fe      15.01550829      11.89770379      14.26081036       2.18600000       0.49701265      -0.06474153      -0.02868128
Fe       7.31224473       8.10120747      12.92868953       2.48800000       0.06126241       0.11957545      -0.20936871
Fe      13.23618593       8.26329824       6.70156884       2.75400000      -0.10622746      -0.13537424      -0.31655243
Fe      10.51392175       6.76991116       7.67040343       2.92600000       0.09396218       0.10685773       0.01953739
Fe       8.71273204       8.79692436      14.72035829       2.26100000      -0.32648401      -0.38645020      -0.08060795
Fe      10.07250368      12.88312816       8.84769208       2.60200000      -0.28578734      -0.02218279      -0.05842834
Fe      16.89206756      10.77649497      13.40471756       2.67400000       0.28256594      -0.10796544      -0.17225478
Fe      10.91103007       8.89103854      10.91938270       2.14100000      -0.35707161       0.40767939       0.61254034
Fe       5.47762847      14.19991286      13.01451260       2.85200000       0.43277883       0.08077151       0.19725046
Fe       8.07761539      13.04817018      16.78847690       2.80300000      -0.20194627      -0.03117397       0.08247134
Fe      11.37681051      11.28608652      15.80174953       2.22000000       0.14982785      -0.00177144       0.61166240
Fe       8.45208209      17.08111736       7.39973336       2.88100000       0.28622437      -0.09677222       0.03951928
Fe       7.48976158      12.52246687      13.14809723       2.35700000       0.07000073      -0.02690392       0.03895304
Fe      13.45995717       7.12301994      15.14407387       2.87900000      -0.03768280      -0.18938745       0.20000111
Fe       6.91584769      14.89965265      14.80431916       2.80400000       0.07445695       0.07218815      -0.08013322
Fe      12.55681583      17.57198686       9.28569735       2.86200000       0.00810077      -0.11424966      -0.10963790
Fe       9.06765814      10.27768933      12.69314664       2.34600000      -0.43551712       0.20150173      -0.58243167
Fe      14.14789138       8.87647363      17.16730511       2.93000000       0.24276312      -0.23892646      -0.03723630
Fe      14.67556221      10.02707189      12.34449334       2.64600000      -0.05563552       0.05923393      -0.09407129
Fe      10.20936651      17.13731394       9.50903532       2.62400000      -0.07226052       0.13430103      -0.33243356
Fe       7.55589172      11.76475477       9.42668233       2.25100000       0.00584932       0.29749400      -0.17635911
Fe      10.12588627      15.43030259       5.59688503       2.80700000      -0.11112147      -0.07611615      -0.05481230
Fe       5.89450726      15.21194725      10.72012302       2.82300000      -0.21960689       0.08525433      -0.26806614
Fe      10.71029924       9.81979148      14.06581583       2.15300000       0.70410231      -0.23642716       0.44543371
Fe      13.28676768       5.00000000      11.88583038       2.88900000      -0.22545008      -0.15823853      -0.11268893
134
Lattice="22.75281707 0.0 0.0 0.0 22.58700925 0.0 0.0 0.0 23.721759450000004" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="6.674390808324212 1.3993702777024177 2.447200730065349 1.3993702777024177 11.71863233808302 5.061104422217007 2.447200730065349 5.061104422217007 7.204799333052364" energy=-990.81260859 stress="-0.00017777569982127154 -3.727291936776713e-05 -6.518240164299369e-05 -3.727291936776713e-05 -0.0003121315674612046 -0.00013480501911964987 -6.518240164299369e-05 -0.00013480501911964987 -0.00019190339317676303" free_energy=-991.14278242 "energy_our GAP"=-995.7817354007395 "binding_energy_our GAP"=-3.9504357424680556 "energy_GAP Dragoni"=-463645.54703553976 "binding_energy_GAP Dragoni"=0.7453500113147129 "energy_EAM Mendelev"=-468.7907840044074 "binding_energy_EAM Mendelev"=-3.498438686600055 energy_Finnis-Sinclair=-484.2256043619437 binding_energy_Finnis-Sinclair=-3.6136239131488335 pbc="T T T"
Fe       9.67897445      10.80078839      16.98349230       2.38300000      -0.32758831       0.13799891      -0.29394455
Fe       7.31674281      10.92982051      16.81289245       2.82200000      -0.00747336       0.12139808       0.20501079
Fe      16.44164216      14.09023607      16.06960553       2.90900000       0.21685253       0.45605543       0.62274554
Fe       7.25446050      12.60570378      11.09968239       2.22600000      -0.29715805       0.32453914       0.15879600
Fe       6.49615470      11.99369812      14.85286226       2.59700000       0.13680426      -0.06541114       0.22133260
Fe      11.80762738      13.63063518      12.53318876       2.37400000      -0.31239464      -0.32438363       0.13234472
Fe       7.19389693      16.50125124      10.51513827       2.86700000       0.09083837       0.05494053      -0.30869625
Fe      14.06478098      13.58209381      16.75829673       2.58400000       0.16587996       0.09095314       0.16974781
Fe      13.95977210      12.17697247      10.78945978       2.41700000      -0.03470017      -0.43582295       0.17548026
Fe       8.31494626      13.10182283      16.37909004       2.66100000       0.21019999       0.15274778      -0.05241458
Fe       7.32252922       8.75990194      12.52188809       2.44800000       0.09944064       0.20276004      -0.22419338
Fe      13.58165433      11.51613171      17.95535693       2.71700000      -0.00195900      -0.12954335       0.22260184
Fe      11.79422838      11.12927071      12.12229936       2.24600000       0.69837484       0.06917216      -0.06961421
Fe       9.44318915       6.41499135       9.82409914       2.79100000      -0.17877495      -0.31227020      -0.19795415
Fe      17.62800030      13.09119979      12.63281636       2.87100000      -0.13273148       0.20191975      -0.19625554
Fe      14.66450308       9.46852531      16.50968082       2.49800000      -0.53251365       0.02435175      -0.58636860
Fe      10.36584828       9.33076705      15.16275428       2.47100000       0.12894624      -0.37324473      -0.06669891
Fe      16.95390264      12.26858233      10.11600977       2.68900000      -0.56868963      -0.14529074       0.00622677
Fe      17.69030174       9.87593567      10.85439391       2.74100000       0.34752302      -0.08812336       0.21636623
Fe      11.46230620       7.92964457       9.84989029       2.44000000      -0.32940122       0.01893884       0.00336086
Fe      13.77275394      11.95478631      13.16129751       2.30300000      -0.27220364      -0.03724748      -0.42816963
Fe      15.46121092      10.30181470      14.30010994       2.45300000      -0.28051448       0.00169867      -0.02045745
Fe       5.00000000      12.73857998      10.27635345       2.87900000       0.06719877       0.12992260      -0.12337735
Fe       8.14598335      10.47843013      10.48893297       2.44600000       0.24745957      -0.62810529       0.02284136
Fe      17.72767972       9.78049253      13.33740727       2.79600000       0.00095447      -0.20683698       0.12294393
Fe      10.69038551      14.64429707      10.65746077       2.26500000      -0.20652477      -0.02403573      -0.03272630
Fe      12.30110368      16.40308565      11.51860934       2.57400000      -0.03414208      -0.10338011       0.48001051
Fe      13.22541103      11.23162164       5.00000000       2.86500000      -0.20665593       0.31437944      -0.06456264
Fe      14.39466579      15.41789834      15.11863127       2.77000000       0.33554423       0.20763286       0.00459922
Fe      11.54370677       8.77164087      12.09953026       2.36400000       0.28386758       0.06239643      -0.13804987
Fe       9.69271055      10.17137464      12.82519389       2.27200000      -0.44228940      -0.13579238      -0.07442752
Fe      15.86591515       8.47915534      12.19369537       2.40800000      -0.85927164       0.59180478      -0.08725039
Fe      13.63981927      11.50665019      15.45519777       2.23100000      -0.00899350       0.47454477       0.19852486
Fe       9.60142534      16.82266626      10.96990597       2.73800000      -0.02714108      -0.06164166       0.19478926
Fe       7.15445002       7.86920037      10.36240010       2.80400000      -0.28579889       0.18066735      -0.37347854
Fe      12.85205092      10.24923636       9.65537140       2.65300000       0.05518197       0.38763452      -0.25428687
Fe       9.70603064       7.15020891      15.78183073       2.64200000       0.12106679      -0.11107825      -0.03185423
Fe      10.75416093      10.89715654       5.98515976       2.76400000      -0.13004806       0.14431930      -0.28476930
Fe      12.16429205      15.85147529      14.09073649       2.40400000      -0.07000670      -0.12026747      -0.20477074
Fe      13.17603080      10.64117805       7.14789223       2.39200000      -0.01123564      -0.19086229       0.41618640
Fe      13.06327068      12.73110733       8.56893308       2.19300000       0.00145872       0.48298936      -0.26948347
Fe      16.72899649       7.93730101      14.55461840       2.72600000      -0.19535906      -0.02078019       0.13882017
Fe      12.77646833      13.57547435      14.73928167       2.27800000       0.37175954       0.22945138      -0.07182902
Fe      11.31173027      11.63849447      14.39174807       2.30200000       0.33203731      -0.01442713       0.03643433
Fe       5.62660974      10.06182590      13.68466864       2.91900000      -0.32404772      -0.21095372       0.12882486
Fe      11.11877729       9.50751063       7.99389676       2.32400000      -0.38982715      -0.07311692      -0.04192410
Fe       7.73586707       9.38455604      14.93577214       2.61400000       0.65198007       0.59233512      -0.37283062
Fe       6.85212637      11.98677987       8.82121895       2.69100000      -0.26381894      -0.38113419      -0.38479524
Fe       9.00734527      11.60369348      14.74462412       2.40700000      -0.12843583      -0.00184782      -0.06383023
Fe      12.08383831      10.20235011      16.55002048       2.25900000      -0.02428998      -0.24170907       0.04984387
Fe      10.79208014       8.55162815      17.75636068       2.82600000      -0.23242154       0.19517216      -0.03006992
Fe      12.63836874       9.59217796      14.20659639       2.37500000      -0.00185394       0.68359408       0.17216408
Fe      15.51089971      10.88847425       6.35370309       2.87600000       0.28985523       0.06468930      -0.21422329
Fe       9.03118123      15.37726667       8.99927709       2.77200000      -0.14643721       0.29479253      -0.30323965
Fe      12.16723561      15.11931909      16.48777051       2.70300000      -0.16918614       0.25856631       0.05835733
Fe      13.82385794      16.64623057       9.35524415       2.82600000      -0.06393112      -0.01524107      -0.16509015
Fe       8.44433199      14.55443676      11.28088028       2.27100000      -0.22020279       0.49542251      -0.19688038
Fe      15.37178110      10.13158200      10.33105727       2.28200000       0.04375008       0.05580917      -0.02872930
Fe      14.05706666      17.06135606      13.05161964       2.93100000       0.15781754      -0.07263443       0.21464869
Fe       7.72051599      16.17407702      12.89539223       2.82500000      -0.07154611       0.00499961       0.34288439
Fe      15.47863831      13.16022274      14.35867703       2.33200000      -1.28344153      -0.43075128      -0.82250125
Fe       9.45170089       8.83238621       6.37908042       2.88700000      -0.00371283      -0.12732769      -0.00317062
Fe       8.12226356      15.24423703      15.13526775       2.67300000      -0.08614132       0.22816476       0.07266877
Fe      15.61750880       6.14866836      13.27710800       2.83200000       0.24495153       0.22595341      -0.10876555
Fe      12.77330820       5.00000000      12.75925374       2.96800000      -0.30674551       0.37410923      -0.23136981
Fe      12.77683095       6.04694232       9.99943465       2.91500000       0.00507047       0.10674332       0.37715732
Fe      13.01339117       7.97339594       7.89758067       2.70600000       0.26717335       0.03516789      -0.28372413
Fe      10.25497778      13.90001649      14.80602126       2.60100000       0.27551704      -0.09587185      -0.10622235
Fe       5.88005108      14.44360419      14.16448740       2.82600000      -0.15863193       0.25218224       0.17245115
Fe       8.99730618      13.18181077       7.20980464       2.96000000       0.18588592       0.03205944       0.26660412
Fe      17.34042840      11.88730415      14.73404233       2.72400000       0.58068752      -0.38777400       0.03929269
Fe      15.05135989      11.64007708       8.58748247       2.23100000       0.18663317      -0.12068007       0.09748786
Fe      10.90060673      11.82554510       8.17779672       2.15200000       0.42680028      -0.21134215      -0.84505959
Fe       9.10622795      12.84680914       9.51509410       2.51200000       0.07782498      -0.05319136       0.24027481
Fe       9.64914392      12.50926413      12.15169382       2.57600000       0.08447689       0.19858496      -0.27742258
Fe      15.54198564      13.61301667      11.64491110       2.29600000       0.15546154       0.20061562       0.38932658
Fe       7.56493227      11.14599119      12.84038402       2.23800000      -0.09904048      -0.48588090       0.51785642
Fe      11.76484608       7.22334808      14.04936163       2.45000000      -0.20058886      -0.27813616      -0.07010665
Fe      10.41527317      10.44070672      10.17331651       2.37000000      -0.03763003      -0.74938729       0.18035753
Fe       8.28279532       6.37600872      12.02594282       2.76300000       0.09604980      -0.33468082      -0.22649791
Fe      17.12218397      10.35185269       8.49596803       2.85300000       0.08629075       0.07624846      -0.20011812
Fe      16.77962506      12.92850718       7.68940191       2.91600000       0.26536766      -0.16143020      -0.05686723
Fe      15.18088799      15.96064330      11.11698933       2.68700000      -0.28811838       0.15710621       0.19517962
Fe       9.65882107      12.70957157      18.43343489       2.85000000       0.09719132       0.09121746       0.11008308
Fe      14.99816817       7.12156470      16.34946381       2.88900000       0.13207586       0.04072158       0.03063990
Fe      13.48346499       7.19290476      12.23860524       2.44600000      -0.20636482      -0.56478526      -0.20665490
Fe       6.69628109       9.58592001       8.70113204       2.85300000      -0.08367491       0.06216377       0.04432712
Fe       5.89408197      10.49643376      10.99328685       2.79200000      -0.42469606      -0.32111658      -0.00873411
Fe       7.85534634      13.54727292      13.49041501       2.44600000       0.21716635       0.18623573      -0.03638852
Fe      17.75281707       7.44778119      11.81991404       2.92100000       0.10942330      -0.19874166       0.04013513
Fe      11.53811006       5.52069526      15.69533943       2.86400000      -0.13657311      -0.03551606      -0.03684105
Fe       9.50638303       7.89622689      13.42443971       2.20600000       0.02422777      -0.21438579       0.31894101
Fe      11.48019425      12.53015039      10.29211987       2.11100000       0.39377725       0.22461555       0.28797548
Fe      13.13932366      14.49460160      10.27679711       2.52500000      -0.20522851       0.13289807      -0.08674352
Fe       6.88001254      14.34144345       9.39731633       2.74500000      -0.26182545       0.02316886      -0.23174915
Fe      13.69046933       5.86624810      14.71612328       2.59000000       0.08538970      -0.16487349       0.04210008
Fe      12.13580017      13.56278005      18.61899209       2.90900000      -0.12159622      -0.11130478      -0.15571149
Fe       6.01750435      14.64984786      11.76638668       2.70900000       0.08686254       0.12615582       0.09143798
Fe      15.24058263      14.20653242       9.06350296       2.64700000      -0.09675045      -0.30805638       0.20000271
Fe      10.75038334       7.11375718       7.64492410       2.88600000       0.00985680       0.05959765      -0.10939564
Fe       9.94374553      14.78576181      17.14296756       2.75300000      -0.14335536      -0.10732536      -0.11587421
Fe       8.96853999       8.53583438       8.76558007       2.43700000       0.19742533       0.09040005       0.04569044
Fe      14.48397339      13.02706294       6.64491276       2.71500000       0.16912295      -0.04168654      -0.29444243
Fe      10.83259845      17.58700925      12.98375830       2.89700000       0.02280382       0.00569305       0.19599575
Fe      11.36146875      10.94171120      18.72175945       2.84900000       0.24896946       0.03334954       0.32059986
Fe       7.55584572       6.99433405      14.31098087       2.91500000      -0.05844410      -0.06500858       0.29671865
Fe       9.38363317       8.41191430      11.12070936       2.24200000      -0.20115797      -0.30685027      -0.06523479
Fe      15.29718563       6.27842115      10.93454038       2.82700000       0.29946549      -0.01093971       0.07158325
Fe      10.93574858       6.34367659      11.74995179       2.57900000       0.04291794       0.24120228       0.43864333
Fe      17.19511745      14.66599336      10.43360645       2.86800000       0.19349284       0.07784845       0.00734923
Fe      13.20119937       9.03861538      18.32088451       2.90200000      -0.22468962      -0.17491146       0.40026452
Fe      15.69805084      11.76300975      16.61542679       2.65800000       0.60777604       0.01943225      -0.16824765
Fe      10.00641497      15.34535370      12.93789978       2.43000000      -0.25465420       0.20136936       0.21826773
Fe      16.14872839      15.26345704      13.38056936       2.89700000       0.17190048       0.10800553      -0.02754656
Fe      16.13607343      11.30328544      12.26628243       2.36800000      -0.00287164      -0.04347619       0.29336838
Fe      13.81095351       9.73092733      12.11168872       2.29900000       0.63303063       0.54113617       0.09336680
Fe      13.81376379      14.67682717      12.75818770       2.31900000       0.40331906      -0.13796631       0.39887917
Fe      17.07546829       9.78828218      16.03763667       2.87100000       0.21473758       0.16070424      -0.06689073
Fe      13.33547202      14.98219381       7.67664063       2.78100000      -0.40167845       0.45051596       0.03059233
Fe       8.77922224      10.73305904       7.87081135       2.56600000       0.32115526       0.03318425       0.05907958
Fe      11.43658095      16.42507431       9.23377720       2.79300000       0.30191206       0.18263308      -0.69343311
Fe      15.04829848       9.19957059       8.04327172       2.60700000      -0.48556080      -0.12437036       0.11087430
Fe      10.16942795      16.39176455      15.24516779       2.78700000       0.04574636       0.12505826       0.15723943
Fe       5.44267952      12.44052681      12.65881409       2.68600000      -0.12850522      -0.06372571       0.36411321
Fe      12.05764502       8.90501380       5.83988220       2.89600000      -0.19858630      -0.11568825       0.03512509
Fe      14.05052950       8.15493188      10.06929212       2.35100000       0.01308348      -0.43757009       0.19954027
Fe      14.36730339       8.11921835      14.28511777       2.30200000       0.17524506      -0.47077577       0.15914299
Fe      11.40221839      12.64452319      16.67141117       2.53900000       0.02527305       0.01369537      -0.29192494
Fe       9.88524215       5.57114063      13.80285790       2.81700000       0.08793289      -0.32591117      -0.03348068
Fe      12.55572789       7.69770677      16.30805678       2.58300000       0.11084560       0.26462656      -0.47918112
Fe      12.06649486      12.94809814       6.31310413       2.74500000       0.10757803       0.10432658      -0.29130819
Fe       8.47893058       8.72721672      17.09103942       2.79000000      -0.13946312      -0.25992429       0.05083834
Fe      11.09258971      14.24329271       8.25557802       2.45700000      -0.00374696      -0.41964534       0.27996375
Fe      16.50590744       8.04593417       9.68192022       2.76300000       0.49035505      -0.20929734       0.23143255
135
Lattice="22.5829545 0.0 0.0 0.0 23.134872789999996 0.0 0.0 0.0 23.256975049999998" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="15.985865997856722 0.07815380717072544 -3.5034661699349554 0.07815380717072544 11.574903600790979 2.5320449533017455 -3.5034661699349554 2.5320449533017455 12.081325131116008" energy=-998.94679755 stress="-0.000431259962871629 -2.1084005072507423e-06 9.451503538004942e-05 -2.1084005072507423e-06 -0.000312262876330195 -6.830844276416494e-05 9.451503538004942e-05 -6.830844276416494e-05 -0.00032592490317282256" free_energy=-999.31660771 "energy_our GAP"=-1003.4679770498183 "binding_energy_our GAP"=-3.9523248881604722 "energy_GAP Dragoni"=-467105.3998218049 "binding_energy_GAP Dragoni"=0.7467471188888339 "energy_EAM Mendelev"=-473.1419435206952 "binding_energy_EAM Mendelev"=-3.5047551371903345 energy_Finnis-Sinclair=-489.7305181961455 binding_energy_Finnis-Sinclair=-3.6276334681195963 pbc="T T T"
Fe       9.28474170       8.37055221       5.92285949       2.91600000       0.00655637       0.41348265      -0.11875677
Fe      12.67085383      12.70629574       7.97005040       2.24100000       0.56717695      -0.06489644      -0.22570787
Fe      16.45480725      11.67532418       8.00876639       2.87800000       0.14344049      -0.06539831       0.04448154
Fe       8.09490490      15.34098149       5.57546564       2.88400000       0.05388492      -0.01287499      -0.17831993
Fe      11.14942838      13.88556599      14.67048323       2.61500000      -0.14927506       0.05842021      -0.14434034
Fe      12.98985518      17.16790207       9.48208685       2.62900000       0.08798116       0.09809398       0.07833563
Fe       9.08955879       6.45372490       9.36122730       2.78000000      -0.13503946      -0.25933532       0.17912975
Fe      13.47798609      14.48648507      12.89841685       2.54900000       0.19936366      -0.33030538      -0.23630854
Fe      12.30627181      15.36791093       5.00000000       2.90200000      -0.02865620       0.00153036      -0.11881475
Fe       5.45845560       9.94178636      14.00023158       2.82000000       0.02910664      -0.02855902      -0.12678303
Fe       5.56508630      11.72844597      12.38308915       2.63000000       0.12702104      -0.07586080       0.15623106
Fe      12.22095658       9.01462365      15.41534990       2.52100000       0.06884715      -0.15834013      -0.21843100
Fe      11.76737464      10.84904173       9.11916064       2.38000000      -0.37361538       0.34997098       0.23582973
Fe      10.61937579       7.19868532       7.56616766       2.71800000       0.06145892      -0.21742582      -0.23676220
Fe       8.70840719       7.74572072      13.42192678       2.48900000      -0.01689218      -0.09182625      -0.12453889
Fe       5.68876762       9.46065382      11.24761860       2.70200000      -0.02523236       0.27082224      -0.12176128
Fe       6.81760545      10.12318524       9.05115488       2.61800000      -0.32163361      -0.03139564      -0.09421437
Fe       8.27296077      13.82267279      15.13648115       2.40100000      -0.00033849       0.04145688       0.04838307
Fe      13.21633440      10.91190846      16.85186662       2.76200000       0.67444968      -0.30887802       0.00090867
Fe      12.49284366      10.75833425       6.64007899       2.41100000       0.01763677      -0.26131761       0.05681081
Fe       8.32669613       8.39410948       8.18363317       2.59100000       0.12962490       0.31302696      -0.08498162
Fe      15.18064536      17.42928583      10.54207648       2.86500000      -0.11274488       0.06526727      -0.07205376
Fe      11.17401319       7.91501933      13.52892975       2.26200000      -0.24704339      -0.38438379       0.42577328
Fe      10.34537497       8.64059371       9.54834155       2.14400000      -0.05117254      -0.00151163       0.39503321
Fe      10.17091671       5.70017843      13.22849644       2.93100000      -0.21769310      -0.09073293       0.42877259
Fe      12.80779870      12.89121521      10.49033467       2.25200000      -0.65393743       0.02125161      -0.63971285
Fe       7.40416500      13.11544816      12.79648565       2.43400000      -0.38769172      -0.28175599       0.01319806
Fe      13.03015887       6.82007674      14.57734083       2.95900000       0.25618962      -0.05624013       0.02983965
Fe      10.42759600       5.00000000      10.90082170       2.90900000       0.09569899      -0.23861291       0.02040614
Fe      16.25551330      10.76993264      10.29945664       2.65900000       0.06238457       0.10948789       0.21969856
Fe      11.53122584      14.46220780       7.03232250       2.07800000       0.04505022       0.12698675      -0.30675450
Fe       9.67342380      12.06454981      15.82274637       2.24900000      -0.38149991       0.12281608       0.32638530
Fe       8.37944902      14.75067947       9.42584403       2.12800000       0.04139805       0.64732527      -0.11870319
Fe      10.46731121       9.68107838       7.43937971       2.16400000      -0.19434964      -0.10437276      -0.35408078
Fe       8.95113672      17.04233947      12.59368616       2.95000000      -0.00258258       0.25370301       0.13777937
Fe      15.66623152       6.53990968       9.78542830       2.86000000      -0.12090639      -0.08070121       0.11039389
Fe      10.10684522       7.25399323      11.43890919       2.11500000      -0.16697645      -0.17949398      -0.14575096
Fe      14.57781582      15.10625043      10.71500980       2.42900000      -0.02154331      -0.04196594       0.05845918
Fe       9.22667346      14.64518705      13.21104157       2.27900000      -0.39627329       0.12565251      -0.03987448
Fe      10.88050973      11.41967059      11.20469975       2.48600000       0.30562716       0.01613541      -0.17714706
Fe      15.21330912      16.29031375      12.84069757       2.81100000       0.11291022       0.21900670       0.31796883
Fe      14.23566717      11.02866322       8.68958674       2.38000000      -0.09530664       0.10936238      -0.13535148
Fe       9.75757741       9.59634532      12.11871440       2.18600000       0.18338088       0.04787920      -0.61127640
Fe       7.62618155      11.36509507      14.70539398       2.39400000      -0.43853481       0.23075476      -0.11472908
Fe      11.24896359      16.09933208      13.06769517       2.53400000      -0.02197754      -0.29832688       0.03353467
Fe      10.02600899       7.79379247      15.67524884       2.95200000      -0.15960532       0.12759478      -0.05269342
Fe       6.47307919      13.33367587      10.04490473       2.52900000      -0.12841578       0.15347868       0.48779334
Fe      10.13763845      10.88608265       5.29566200       2.91300000       0.07173459      -0.29309687      -0.17916282
Fe      13.71303500       7.70615194      10.54960238       2.22500000       0.49585204      -0.14516715      -0.20532236
Fe       6.38805419       7.52417077       9.77403183       2.90100000      -0.10574431      -0.01671247      -0.12503886
Fe      10.66024827      16.09230732       8.78303890       2.40000000      -0.00019753      -1.45871564       0.38535988
Fe      15.07129011      12.60896722      13.66054737       2.23600000       0.34720509      -0.08797943      -0.02373440
Fe      10.66526271      13.39974826       9.35266369       2.64300000       0.14888186       0.32795567      -0.18942877
Fe      16.63841300      10.68566762      14.45967663       2.75500000      -0.19866603      -0.09790529      -0.04254084
Fe       8.57715966      17.20133495      10.08641213       2.80500000      -0.21786278       0.23673708      -0.13162578
Fe      15.83465084       8.39913875      13.81138286       2.71300000       0.38955740       0.15185993      -0.00614850
Fe      11.75449742       6.54473893       9.58543216       2.55600000       0.04999444       0.22573411       0.49446595
Fe      12.60165214      16.71192325       7.10886766       2.81300000      -0.00131791       0.06946202      -0.17031497
Fe      14.80956802      12.60518496      11.25181186       2.33000000       1.10567535      -0.30905354       0.52360509
Fe       8.44830343      10.09066936      16.78149560       2.77000000      -0.13085901       0.00849800       0.35760148
Fe      15.29010037      14.62320547      14.81591167       2.82600000      -0.14748778       0.34893597      -0.18937945
Fe      16.70131287      15.60721092       9.87744347       2.85600000      -0.09832357      -0.23928174      -0.06741929
Fe       9.87529852      15.40451529      11.05166979       2.14100000       0.11018081      -0.03010300       0.14034720
Fe       8.03636894       8.55948578      10.76676222       2.40200000       0.52531642       0.55644661       0.11982606
Fe      15.79915409       8.49734440      11.33007855       2.45400000      -0.04808356      -0.04372913       0.01364075
Fe      11.70047116      12.73146120      17.11050931       2.60500000      -0.32671430      -0.00723802       0.16469101
Fe       6.40965422       7.75239470      12.72801759       2.82000000      -0.23096368      -0.17678950      -0.10025626
Fe       9.67222949      11.97426582      18.25697505       2.84400000      -0.24449022      -0.21869195      -0.02730548
Fe       7.44317696      15.36505539      11.55881627       2.37700000      -0.10925522      -0.32375748      -0.42234663
Fe       9.94560379      15.91298267      15.16392171       2.88500000       0.30571404      -0.05372387       0.18907293
Fe      14.01078226      14.48987265       6.62922375       2.66100000      -0.00236395      -0.02966506      -0.00870036
Fe      10.85615044      10.24574957      17.02089555       2.72400000       0.07600303      -0.22327466       0.24935724
Fe      12.01981112       8.43814266       6.09278683       2.93500000       0.04889990       0.01565683      -0.17547913
Fe      12.32276265      12.88063534       5.41587021       2.82300000       0.30698115      -0.39007262      -0.11424239
Fe      16.32393202      14.25053814      12.35937059       2.66100000      -0.08812432       0.23861055      -0.04129399
Fe       6.04850835      10.68881331      16.28852574       2.85500000      -0.06422277       0.01138459      -0.01424632
Fe       9.64610508      12.00313279      13.30239710       2.63800000       0.12331072      -0.09964202       0.09740649
Fe      13.96450769      10.60422230      14.54541517       2.32100000       0.16791825       0.16209658       0.27356878
Fe      11.89599769       8.76026666      11.24569376       1.77500000      -0.51199773       0.00776762      -0.35226566
Fe      16.47948780      14.23109717       7.52252782       2.85200000       0.03687048       0.05846921      -0.16681012
Fe       7.57717040       9.88977423      12.88373316       2.30200000       0.01936188       0.45580498       0.38269120
Fe      17.18392459      11.96660482      12.29219592       2.60400000      -0.17282897       0.20651144       0.08573073
Fe       5.94190401      13.00462393      14.76948473       2.92200000       0.09443804      -0.12463673      -0.23645365
Fe      14.59552432      12.14278244       6.51346217       2.78000000       0.17901510      -0.09747645      -0.26386877
Fe      11.87340084      10.14640244      13.10699617       1.94900000      -0.23588618      -0.11278024       0.20962515
Fe      14.91847024      16.09825929       8.27440203       2.75800000       0.46426931       0.11185893       0.16567980
Fe       9.02011423      13.12664617      11.03589866       2.28200000      -0.49010640      -0.06916378       0.40461360
Fe      11.13600104      13.67904924      12.18823077       2.13300000       0.07622995      -0.23373898      -0.34237504
Fe       9.70586771       9.82492071      14.61854510       2.53200000      -0.05729751      -0.04970284       0.04762529
Fe      10.09727538      13.85363007       5.12832444       2.84500000       0.10806695       0.17103164      -0.12765100
Fe       6.97115825      15.42754387      13.84062654       2.95300000      -0.07693829      -0.07545499       0.27854476
Fe       5.00000000      11.50470686      10.01929682       2.87400000       0.16612151      -0.13485137      -0.01967197
Fe      13.68372665       5.25600270      10.36905659       2.91500000       0.00274586      -0.12513877      -0.22982356
Fe       8.00103833       6.20992164      11.56165411       2.83900000      -0.22445036      -0.28776777      -0.01496018
Fe      10.29675281      16.35084894       6.20121950       2.77100000      -0.07646915       0.06285174       0.00538840
Fe      14.90603939      13.44177757       8.87796454       2.37400000       0.02769488      -0.16533259       0.02316804
Fe       8.18451064      12.47722751       8.54263940       2.32900000       0.11788345       0.39443838       0.04393984
Fe      13.58702509      10.29298573      10.80890669       2.49400000      -0.24221530      -0.02125708       0.17148075
Fe      10.58526751      18.13487279       8.14189330       2.87200000       0.00462666       0.61359026      -0.16266962
Fe       6.32619285      15.90901581       9.45549861       2.92600000      -0.02213991       0.05634229       0.22160476
Fe       5.36747940      14.19190764      11.99962680       2.95900000       0.00563892       0.17172121       0.33420441
Fe      10.94304096      17.55411235      10.79203252       2.79200000      -0.08468122       0.31644264       0.45411930
Fe      12.35551415       6.21446109      12.15829894       2.67400000       0.03085755       0.48102857      -0.26142750
Fe      12.14823867      15.29123355      10.88578050       2.07900000      -0.17600757       0.26488780      -0.16669765
Fe      13.82188451       6.82954427       8.14408544       2.93300000       0.17167133      -0.10608840       0.14012296
Fe      15.32470739      12.06162123      16.01110162       2.87300000       0.46413068       0.17646680       0.19640007
Fe       8.03361469      12.86495082       6.01859732       2.76900000      -0.23507676      -0.32261439      -0.08391284
Fe       9.27843820      10.71754827       9.40613268       2.41300000       0.27313010      -0.57560734       0.00209738
Fe      15.15364991      10.48929552      12.50366481       2.35700000       0.18891344      -0.00599346       0.10244603
Fe      12.67900818       8.78175339       8.49326451       2.47300000       0.22221026      -0.04672011       0.01501820
Fe      13.17799966      17.10218784      11.97604952       2.71100000       0.33810287       0.17734168       0.33893289
Fe       7.57501530      11.26857667      11.00926299       2.48700000      -0.03728643      -0.07825628      -0.11768605
Fe      12.91952023      14.86662410       8.82085945       2.11000000       0.11855110       0.30310582       0.02529345
Fe       8.22078002      10.60039012       6.95897635       2.67700000      -0.00235656      -0.18844482      -0.17419896
Fe       7.30042767       8.82098881      15.07524251       2.78300000       0.03748522      -0.38616915       0.31930096
Fe      14.70896059       8.87553250      15.84672892       2.92100000      -0.43826359       0.01445889       0.11088148
Fe       8.34966762      16.57395482       7.75833079       2.77700000      -0.22053571       0.19327275      -0.04276051
Fe      13.34454243      13.23566856      15.40034916       2.53300000       0.33716877      -0.02338862      -0.24714615
Fe      13.08627084      15.94352249      14.62425959       2.77600000       0.17168109       0.12078789       0.16231346
Fe      10.35844101      12.12420251       7.13816904       2.48800000      -0.02228011       0.30082640       0.73371957
Fe      13.64770447       8.48638829      13.08822037       2.40900000       0.05010764      -0.18699451      -0.35791853
Fe      16.95961949      13.21952236      10.09969132       2.72300000      -0.18890080       0.00416336      -0.20724785
Fe      12.07755343      15.06791626      16.63221418       2.88300000      -0.11087421       0.17518664      -0.13944374
Fe      15.28777813       8.87950272       9.01194575       2.63600000      -0.10166314      -0.17403469       0.02133925
Fe      17.58295450       9.65259402      12.41233681       2.88500000      -0.12102680      -0.02866661      -0.14047634
Fe      12.75142718      12.18825127      12.94408600       2.14500000       0.51033570       0.25931698      -0.18976549
Fe      14.45192735       9.42389869       6.86862436       2.86300000      -0.05717918      -0.02872788      -0.30380898
Fe       6.80872717      14.48177676       7.52225355       2.73400000       0.10712617      -0.10372074       0.30652078
Fe       7.61845189      12.42318872      17.04313234       2.82200000      -0.22214859       0.34661359      -0.18053567
Fe       9.32656296      14.34978476       7.42291312       2.16100000      -0.54622647       0.23717439      -0.56985273
Fe      11.66810431      11.43070745      15.01465089       2.24300000       0.63988914      -0.06423393      -0.31306032
Fe       6.12136470      12.14363947       7.70074383       2.82900000      -0.47434739      -0.40867988      -0.21275820
Fe      14.80501529       6.42622857      12.32111327       2.90400000       0.08155354      -0.08394798       0.13881382
Fe       9.78233669      14.19771320      16.99160676       2.79400000      -0.22040050       0.22315181       0.17648464
Fe      17.29950395      13.06630228      14.43713340       2.87500000      -0.35509170       0.03720350       0.22489211
136
Lattice="22.916064060000004 0.0 0.0 0.0 23.866605589999995 0.0 0.0 0.0 22.5108082" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="12.142808210358385 -0.13503498003354564 -1.0292976984968105 -0.13503498003354564 9.815549073618424 -1.7653839822591846 -1.0292976984968105 -1.7653839822591846 2.3947777943259148" energy=-1006.54365229 stress="-0.00032456084631939726 3.609302448261015e-06 2.7511735864670533e-05 3.609302448261015e-06 -0.00026235635606149024 4.718632703693488e-05 2.7511735864670533e-05 4.718632703693488e-05 -6.400917268958318e-05" free_energy=-1006.87392305 "energy_our GAP"=-1010.8007337717142 "binding_energy_our GAP"=-3.9515870984222445 "energy_GAP Dragoni"=-470565.1290562136 "binding_energy_GAP Dragoni"=0.7490321502955339 "energy_EAM Mendelev"=-475.9622740609773 "binding_energy_EAM Mendelev"=-3.499722603389539 energy_Finnis-Sinclair=-491.9645767174065 binding_energy_Finnis-Sinclair=-3.617386593510342 pbc="T T T"
Fe      14.47390992      13.47205265      10.30461985       2.15900000       0.07064632      -0.05032600      -0.11399752
Fe      13.60370241      15.59921599      10.03967613       2.27100000      -0.06405543      -0.19480259      -0.32903547
Fe       9.92280063       9.84006531      12.31446464       2.50400000       0.38885528      -0.17742772       0.13828555
Fe       6.11579833      14.74819548      12.59453827       2.84700000      -0.37055617       0.20226760       0.07948722
Fe      10.19187648      10.59022686      14.85079898       2.48500000       0.15220418       0.14312406      -0.01486535
Fe      11.90126107      10.61857242      11.02768050       2.46800000      -0.53843276       0.24215447      -0.05153851
Fe      12.41772614       6.94358101      15.59676973       2.92300000      -0.20839604      -0.03852129       0.55934942
Fe       9.99973137       7.37171885      12.17774498       2.29300000      -0.06044824      -0.10206629      -0.05289274
Fe      11.17576069      12.07984430      12.90353972       1.90200000      -0.46616486      -0.40426004       0.13102268
Fe      15.86383992       7.64042373      10.96810416       2.72900000      -0.12496773      -0.39331685      -0.16380093
Fe      10.31118302      16.04858681      13.99389201       2.41700000       0.24114716      -0.00522884       0.26993724
Fe       9.66871383      14.33591207      10.47089573       2.27600000       0.12830256      -0.22582423      -0.41440710
Fe       9.21363048      11.66448901       7.37592851       2.12100000      -0.37045806      -0.23245909      -0.22515082
Fe      15.58464842      11.42776821      10.61829489       2.22000000       0.28448562       0.15025945       0.23286564
Fe      13.88237946      10.65960603       7.19167029       2.42400000       0.15794662       0.16524517       0.12710595
Fe       6.55363701      12.74353089      14.24709294       2.69400000      -0.21083010       0.03317819      -0.33184870
Fe      15.90095105      15.45161598      10.98846998       2.80800000       0.05167451       0.55317999       0.08176835
Fe       9.50003601       6.34748848      10.03060102       2.42000000       0.43741448       0.01740104       0.03152115
Fe      15.03526950      17.05129874      13.28088482       2.84900000       0.01603510      -0.01008371       0.11352273
Fe       8.84046440       8.21410658       8.65842777       2.23200000       0.00795455      -0.61385904      -0.38997302
Fe      16.05855293       9.49926613       7.10515451       2.82800000       0.16036675       0.13453357      -0.38112927
Fe       7.69632907      13.40108200      11.93435342       2.35500000       0.57053085      -0.79588067      -0.52656786
Fe      12.06768930       9.23286227       6.13420908       2.54500000      -0.10285638      -0.04652530       0.19070979
Fe       7.95836460      13.50418327      16.12802390       2.80000000       0.08549073       0.02893164      -0.22002203
Fe      14.26765606       9.49195694      11.61046715       2.70500000      -0.01507658       0.37930473       0.22750595
Fe       5.91103527      13.25561259      10.02656089       2.61000000      -0.18159310      -0.08687046       0.01961345
Fe       7.60634659      10.66596731      15.27393159       2.81200000       0.15466483       0.06593099      -0.22408664
Fe       9.47719966       6.37217927      14.29547532       2.96700000       0.19678817      -0.17329525      -0.27584761
Fe      14.05260532      14.89398982      12.40169884       2.43600000       0.01351495      -0.17574372      -0.09931667
Fe      14.73797581      12.91293116      14.34624018       2.42800000      -0.38916724       0.00889570      -0.45250722
Fe      13.02102674      13.44561389       8.35304537       2.39500000      -0.20624274       0.03695995       0.46769681
Fe      14.80859825       8.97655966      15.88050860       2.90100000       0.04744557      -0.28396560      -0.00045777
Fe      12.07603599      13.45408320      10.98223988       2.61800000      -0.16227995      -0.20127164      -0.14751936
Fe      12.47288224      11.90195415      14.75797691       2.17700000       0.36116247      -0.42972268       0.16120167
Fe      13.22447337       5.82704953       8.20945238       2.71800000       0.18714163       0.03132903       0.00831606
Fe      17.07466516       9.72301240      11.01945225       2.70500000      -0.08465123      -0.90930084       0.31921187
Fe      10.50439586       9.77224910       7.81638403       2.21600000      -0.29382146      -0.03015199      -0.09186838
Fe      10.99053909      17.87035771      12.34507978       2.89100000      -0.20459831       0.28574010      -0.11256469
Fe      10.07533532      12.86213449       5.36806265       2.80800000      -0.00931416       0.20110524      -0.16781916
Fe      11.30986650       7.40596879       8.25768879       2.46400000       0.02277130      -0.07849636      -0.01834885
Fe       8.57621844       8.60346143      13.99377469       2.65400000      -0.08351784       0.03805805      -0.16073032
Fe      15.60036011       7.09329270       8.62328772       2.85700000       0.02059510      -0.09796294      -0.13082674
Fe      15.85010102      13.26750027      12.17685800       2.21700000       0.55513332      -0.03101544       0.04654516
Fe      17.36904285      10.99321637       8.99364014       2.87100000      -0.05547949       0.03781020      -0.13967922
Fe       6.39996899      14.49116808       8.07468367       2.86700000      -0.03981638      -0.11873625       0.28403935
Fe       8.23317372      13.02450507       9.19403424       2.42700000      -0.15474598       0.00861090       0.05580114
Fe      10.89630310      13.82577761      17.51080820       2.88900000      -0.22799982       0.00423554      -0.00933975
Fe       7.59085882      10.63711745      12.85844398       2.50300000      -0.31515847      -0.06589522      -0.17992426
Fe      12.53817506       9.52445724       8.87064355       2.04400000       0.05138741       0.27441806       0.00064023
Fe       9.53540932      12.00044246      11.20358707       2.33100000       0.30005442      -0.06922779       0.32874396
Fe      11.91012590       6.10689541      13.26264829       2.77700000      -0.09355693      -0.19019923       0.08040594
Fe      14.53137854       5.45404314      10.17184120       2.87000000       0.05665989       0.24018783       0.04744776
Fe      11.44472441      15.08402527       9.15531559       2.29200000      -0.15852890       0.08541015      -0.43656612
Fe       9.41800092      15.18917358       5.81719245       2.88500000       0.28156456       0.00899759       0.20341810
Fe       7.34324133      15.20834260      10.32261398       2.69100000      -0.23628656       0.45833359      -0.27264440
Fe      11.51995850      15.78369916      11.59572158       2.37300000       0.01254396      -0.49660530       0.05622529
Fe       9.67013468       8.11427646       6.22398083       2.79800000       0.26739826      -0.37034641       0.00477150
Fe      15.62114101      11.52805654       5.79835045       2.91600000      -0.30731991      -0.26946425       0.05975100
Fe       8.02526738       8.65540065      11.07423026       2.69000000       0.05096486      -0.07635166       0.15299885
Fe      16.24200357      11.00777541      12.92509256       2.35700000      -0.24451474       0.18374170       0.08334161
Fe      13.53475889       7.63493744       9.85811088       2.42000000       0.00854345       0.18109687       0.12324355
Fe      11.96443518       6.00539291      10.66160588       2.64500000      -0.29842516       0.13556260       0.03035793
Fe      10.13555291      14.08444656      12.74391164       2.02800000      -0.13319972      -0.49952619      -0.43429477
Fe      15.25513976      14.65720437       8.36500460       2.78900000       0.07886140       0.26701455      -0.15811541
Fe      10.61854115       8.63075462      10.20507110       2.36700000       0.04004436       0.13439402       0.08717781
Fe      10.99651503       8.17818128      14.27803678       2.17700000      -0.35175915      -0.12360222       0.14298365
Fe      11.65277031      11.53509717      16.93912245       2.69600000      -0.23324579      -0.05583908       0.27095029
Fe       9.22760033       6.12942942       7.52319281       2.80500000      -0.15117387      -0.22628523      -0.06165897
Fe       5.50630524       9.77947971      11.42905766       2.56700000       0.00383220      -0.22354803       0.29408768
Fe      14.31587493      10.43777119      14.08380400       2.28100000       0.17562776      -0.43781163       0.44925792
Fe       5.47160470      10.45137601      13.93194938       2.85700000      -0.04516589       0.21420874      -0.09245806
Fe       7.89937338      13.49616189       6.60464798       2.49800000       0.15151866       0.36347075       0.14575492
Fe      10.49380793      13.43122825      15.25208748       2.51400000       0.09503647       0.10120835      -0.20726113
Fe      16.28297727      11.06149178      15.37060230       2.81000000       0.24363921      -0.05422879       0.07226537
Fe      17.91606406      14.45195273      11.94457105       2.89600000       0.10701827      -0.12498991       0.03068913
Fe      14.31072673      15.21781787      15.05886406       2.53400000       0.19463858       0.25092440      -0.07270450
Fe       8.89513249      10.41720531       9.41684018       2.22000000       0.34742902       0.10160937      -0.16549497
Fe       5.50337685      12.14419175      12.13061738       2.76600000      -0.08032887      -0.00420810      -0.01321129
Fe      13.63290297      12.05111115      12.27981376       2.56400000       0.10344420      -0.29816486       0.24125009
Fe      12.01407857       6.74859540       6.18560268       2.97400000      -0.22892545      -0.06659098      -0.11133282
Fe      15.84065680       8.59422356      13.29181446       2.87600000       0.20660833      -0.02254378      -0.11646116
Fe      15.17131497       9.47852718       9.19466365       2.48700000      -0.05000374      -0.08180804       0.29948983
Fe       7.29157829       6.47539493       9.36051678       2.72800000      -0.32535340       0.09004973       0.17344130
Fe      13.56688416       8.05879951      13.97875873       2.25300000       0.17682522       0.34225067       0.01516761
Fe      17.89558173      12.03218814      11.47382099       2.81300000       0.32545128       0.02853694       0.02999750
Fe      13.25818317      15.90369862       7.67145096       2.82200000      -0.05934331       0.13442401      -0.27025433
Fe       8.86898550      12.36694467      13.84631485       2.40300000       0.20041695      -0.40415589       0.44920145
Fe      11.97370902      15.61269747      15.86244502       2.70800000      -0.09263560       0.22041986       0.17153653
Fe      12.23460051       8.18923078      11.89286763       2.27000000      -0.59003590       0.18857167       0.07061497
Fe      14.34036442       9.24469624       5.29628874       2.91900000       0.08650270       0.23251359      -0.02161022
Fe      16.31291921      15.02570919      13.77178864       2.71300000       0.02101468      -0.01461882      -0.13460043
Fe      12.35531184      14.16525454      13.80755473       2.40100000      -0.00704413      -0.54930937      -0.00479064
Fe      14.14837897      11.30718156      16.45480641       2.76300000       0.12751705       0.23789289       0.30354797
Fe      13.79487083      17.58001039      15.40628546       2.90300000      -0.09796469      -0.09358685       0.18234518
Fe      11.02947640       5.00000000       8.68906044       2.84500000      -0.04618895      -0.16492299       0.01281978
Fe      12.00742919      17.43084378       9.56623175       2.80400000      -0.10782227       0.19166948      -0.16391165
Fe      11.75725182      11.83108828       6.93232792       2.51600000      -0.00691080      -0.16255633      -0.23171803
Fe       8.15972665      14.76170581      14.09375328       2.62900000      -0.05498586      -0.02411733       0.25711688
Fe      15.47823898      12.15428570       8.18993039       2.51900000       0.09433068      -0.11681691      -0.08814283
Fe      15.86301787      13.37103854      16.19676367       2.85900000       0.11871514       0.27932469       0.14005457
Fe       9.51846690      15.43846971      16.18220047       2.81200000       0.06203289       0.16191551       0.24109529
Fe      12.96352867      11.52028681       5.00000000       2.96400000       0.32448429      -0.29675801       0.24325284
Fe       9.79605211      16.78879135      10.01617706       2.72100000      -0.29693026       0.24274596       0.20186358
Fe       5.76010419       7.53186103      10.76571730       2.84300000      -0.03689601      -0.13297081       0.14044272
Fe       7.80051168      11.46095219       5.36644411       2.86400000      -0.03703393       0.17709517      -0.11556678
Fe      11.90967237      14.45943732       6.28589480       2.74100000      -0.31905424      -0.08040517      -0.08801559
Fe       7.92447641       9.68523701       6.95513521       2.47200000       0.43772250       0.11698606       0.14008424
Fe      10.00874214      10.43920883       5.42186805       2.74400000       0.22106630      -0.19043844      -0.16609695
Fe       8.78818884      15.97801005      12.07018138       2.64500000      -0.22822098       0.42560270       0.30689328
Fe      13.43724273      17.44096260      11.51710905       2.68900000       0.26775546       0.23281014       0.06968028
Fe      10.95620975      11.98746097       9.23686988       2.45900000      -0.25953387       0.26446751       0.22137249
Fe      13.83176540       8.06918789       7.37605830       2.49800000       0.10905162       0.08581426      -0.35914179
Fe      14.06456255       6.62897458      12.21410206       2.68100000       0.47348595       0.02520172      -0.32652295
Fe      14.09416208      13.32957920       6.37931426       2.71000000       0.16914096      -0.10648250      -0.58538003
Fe      13.10605381      13.51907553      16.38051855       2.61400000       0.04033017       0.19945068      -0.21381536
Fe       7.83404575       6.48057718      12.09133067       2.81800000      -0.34084671       0.03557868      -0.00674921
Fe       7.17954100      11.16744843      10.51623926       2.24100000      -0.69872034       0.85263299       0.30988151
Fe       6.72509796      11.66493164       7.91646208       2.75300000       0.06462465      -0.10419823       0.26665762
Fe      10.76695521      16.45009027       7.39150476       2.81000000       0.19610389       0.12541811       0.11538437
Fe      13.50695508      11.44659971       9.55626561       2.00900000      -0.56247277       0.21868396       0.43471353
Fe       5.00000000      11.03595817       9.48254109       2.82700000      -0.38088737       0.17970733       0.00449690
Fe      10.08933261       5.03319095      11.96248258       2.92800000      -0.10602842      -0.26413465       0.14006999
Fe      17.37691091      12.88176305      14.02629493       2.82900000      -0.04514897       0.07832826       0.05076849
Fe      13.01705171      18.86660559      13.50192961       2.91600000       0.17089814      -0.23141584      -0.09280661
Fe       9.29010970      11.75060755      16.74073762       2.75100000       0.05283431      -0.27457839       0.09502947
Fe      11.37720943      17.92741122      15.06597979       2.94000000      -0.13082757       0.06920441      -0.13743992
Fe      10.16817188      13.69982304       7.72100317       2.34100000       0.66338797       0.57727350       0.07104384
Fe       6.42357016       8.34195766      13.06295979       2.74500000       0.09749560      -0.29231372       0.15689293
Fe       6.52369406       9.11809281       9.02915777       2.68000000       0.11138665       0.15225364       0.01764616
Fe      10.04196057       8.86630038      16.36323609       2.97200000       0.02776147       0.09441269      -0.26291623
Fe      12.44437754       9.49014762      15.85227965       2.59100000       0.14962757       0.15111108      -0.36555220
Fe      12.16109018       9.99400569      13.38453741       1.99100000       0.39378378       0.62066756      -0.61818859
Fe      12.67712381      16.47034349      13.60032472       2.22400000      -0.01323038       0.35600677       0.31573773
Fe       7.13407347       7.42762683       7.16058419       2.85200000       0.06858246      -0.00336508      -0.09915064
Fe       8.68590471      15.43800254       8.27480099       2.61300000      -0.25518098      -0.11236476      -0.18472825
Fe      16.89885163      13.43912861       9.80570253       2.75800000       0.31094323       0.12600522       0.00575823
137
Lattice="22.450174459999996 0.0 0.0 0.0 23.381283010000004 0.0 0.0 0.0 23.204750399999998" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="6.6469552389958 -2.0688556241268996 -0.08369195458950976 -2.0688556241268996 5.862005765516638 2.2711166748743383 -0.08369195458950976 2.2711166748743383 10.329809039551638" energy=-1013.88754153 stress="-0.00017620348863849804 5.4843092115603045e-05 2.2185818678499597e-06 5.4843092115603045e-05 -0.0001553953395448273 -6.020481059812005e-05 2.2185818678499597e-06 -6.020481059812005e-05 -0.0002738319011177023" free_energy=-1014.25349554 "energy_our GAP"=-1018.8011226301712 "binding_energy_our GAP"=-3.9557333066112967 "energy_GAP Dragoni"=-474026.07434955146 "binding_energy_GAP Dragoni"=0.742407481031023 "energy_EAM Mendelev"=-480.4152733951212 "binding_energy_EAM Mendelev"=-3.5066808277016146 energy_Finnis-Sinclair=-496.8593083436097 binding_energy_Finnis-Sinclair=-3.626710279880363 pbc="T T T"
Fe      11.48739715      14.36817520      11.47438666       2.28300000      -0.12967417       0.24747387      -0.38977967
Fe       9.47840106      13.19113780      10.67013450       1.97100000      -0.58657565       0.11585979       0.61525396
Fe      14.26914226       9.50882254      13.34250789       2.06300000       0.06071906      -0.09900040       0.49553042
Fe      13.90631682      11.20019739      11.92557019       1.96100000      -0.56697964       0.57429286       0.14620670
Fe      12.49135111      12.84062690       7.58159550       2.52100000      -0.01908634      -0.07044254       0.11469317
Fe      13.66143063       9.84685363      15.53421075       2.18500000      -0.07538833      -0.27809598       0.23546495
Fe       8.21382496      11.79726241      16.40029769       2.76900000       0.15034060       0.33290794       0.49861763
Fe      11.76916165       6.05191486      12.25531807       2.58200000       0.31070810       0.45144810      -0.27427873
Fe       6.62553973      12.53145146      14.71351023       2.81400000      -0.54290957       0.00563581       0.04907793
Fe      17.45017446      12.58778649      11.28236489       2.94800000       0.17023983      -0.29776855       0.09234336
Fe      13.95719291       5.00000000      12.07594693       2.90900000      -0.11874464      -0.01540431      -0.11090090
Fe       6.00348494      13.00679581       6.90780330       2.88000000       0.16529226      -0.28309293      -0.28284108
Fe      12.79897062      15.58141337      15.10913117       2.51500000       0.11810030      -0.26895967       0.01315853
Fe      12.07237742       8.09257580      14.16194149       2.59900000       0.02917936       0.48682366      -0.20561769
Fe      12.46695749       8.98916185      11.64737327       2.55200000       0.32726385      -0.07215990       0.04381253
Fe      10.13697486      17.10476238      12.32586135       2.60500000       0.11297333      -0.33159556      -0.23101104
Fe      13.60920584      16.77882014       8.84522315       2.73300000       0.38513942       0.13787611      -0.34188481
Fe       9.66385889      15.76611022       6.18059028       2.85500000       0.13541464      -0.13824877       0.08804200
Fe       8.91630032      10.93104320      11.33845078       2.36100000       0.24515941       0.57459241       0.24851800
Fe       8.91567022       8.43716876      10.22864333       2.35000000      -0.69569174      -0.40151957      -0.17496150
Fe       8.84113800      10.58035792       8.80150212       2.64500000       0.42409161      -0.04471187      -0.01351427
Fe      17.18681813      11.45782605       8.73640710       2.92100000      -0.01087924       0.05331778       0.13367253
Fe      11.15905988       7.36963905      10.20758548       2.31700000       0.02077994      -0.35846284      -0.15646647
Fe      10.17988536       8.32523811       8.09649883       2.47100000       0.03831486       0.22076843       0.06618523
Fe      10.27540879       8.01680578      12.34819691       2.25600000      -0.37563221      -0.32948782      -0.38285116
Fe      11.74502888      11.71355797      11.39007766       2.38800000      -0.71515319       0.31250111       0.39901588
Fe      12.70403984      16.03491798      12.72609548       2.24900000      -0.51808434       0.18433033       0.19570030
Fe       8.07857965       9.08272445      12.44829163       2.29000000       0.02322477      -0.48176706      -0.00097749
Fe      13.61915918      13.01374897      10.13155750       2.37700000      -0.64279125      -0.37244505       0.08627496
Fe      15.04716542      12.30025413       8.01049205       2.47900000      -0.30418932      -0.29389008      -0.04402627
Fe      13.90701255       7.29371150      12.72079129       2.29100000       0.39849643      -0.05698278      -0.23923349
Fe      11.23286687      17.32412857      14.50468988       2.86000000       0.23020582      -0.01697926       0.10425027
Fe       6.69415080       9.60231498      10.27577036       2.65400000       0.51265493       0.29546623       0.36732958
Fe      15.53812442       5.81863256      13.68312023       2.86500000      -0.13331070       0.14808985      -0.03271829
Fe       7.28209993      14.95891548       7.40534392       2.60000000       0.12095316       0.02112995      -0.03623958
Fe       7.03295849       9.20381164      14.66305952       2.89000000      -0.19346064      -0.36822174       0.13581327
Fe       9.86941564       9.82332257       6.21649184       2.77000000      -0.46922271      -0.36425559      -0.17640334
Fe      13.80181519       9.81421798       5.00000000       2.87600000       0.35196053       0.15419137      -0.11945580
Fe       7.66717346      17.10617203      12.87530484       2.84100000      -0.36308439      -0.01311822       0.40734273
Fe      16.05645983      13.77339518       9.72193264       2.59900000       0.15462417       0.13079266      -0.11428132
Fe      11.86355514      11.26328083       5.50431856       2.80000000       0.11836929       0.03993598       0.20812566
Fe      14.85719944       9.02956967      10.98828610       2.50100000      -0.16167486      -0.13454629      -0.11495380
Fe       8.95022501       9.41580639      16.69350870       2.76400000      -0.02642668      -0.00722956       0.12250743
Fe      16.32059973      10.80336513      12.63931135       2.57300000      -0.31234908       0.17610285      -0.17639472
Fe       5.73097176      13.63366030       9.24630010       2.76800000      -0.18604303       0.04785047       0.04537213
Fe       7.81006484      12.92824932      12.64228582       2.37300000      -0.00751841       0.10774802      -0.54033237
Fe      16.51798970      15.16775866      11.73798111       2.88400000       0.11997689       0.28650475      -0.02607189
Fe       8.38050340      10.97579502      14.07262351       2.31100000       0.04011403       0.60268743      -0.18717168
Fe       8.48094500      13.49655921       5.94465921       2.81900000       0.01932638       0.23824928      -0.17090994
Fe      12.16926214      16.91403730      10.57802761       2.36900000      -0.43382019      -0.05547871       0.35113507
Fe      10.22641770      13.13513334      17.04372938       2.69600000      -0.09591259       0.14921974       0.22344648
Fe      15.52766859      11.45394486      10.33935959       2.14900000       0.66313793      -0.32481675      -0.02360060
Fe       7.92349660      14.65083970       9.79950589       2.21900000      -0.19184559       0.05925927      -0.20202785
Fe       5.82305268       8.55831633      12.32195768       2.86500000      -0.38289348      -0.25207275       0.38051076
Fe      14.88645323      15.21585804      13.52273601       2.68500000      -0.02264002       0.00605474      -0.04023889
Fe      15.28582982       9.79111464       8.60667558       2.28000000       0.53949744      -0.05756019      -0.05275308
Fe       6.37950107      10.89689029      12.61099241       2.63800000       0.31591245       0.04327936      -0.37160691
Fe      10.60612858      10.86512493      17.79342642       2.77300000       0.00639252      -0.08300891       0.03653673
Fe      16.32894152       8.33833352      13.16770137       2.79700000       0.35716090      -0.44429259      -0.49992143
Fe      13.23149994      10.79309376       9.55104530       2.37500000      -0.22402399       0.15299441       0.49573715
Fe      12.89609632       5.88760458      14.46455975       2.90200000       0.10865978       0.00766205       0.22917664
Fe      13.59950573       6.77791278      10.36250997       2.38400000      -0.15582449      -0.55870588       0.06297417
Fe      14.12837188      15.09255635      10.89167398       2.38800000      -0.48190661       0.26954505       0.06179046
Fe      10.54848612       7.21049482      16.24886119       2.61700000       0.01704726      -0.13454220       0.27113569
Fe      13.98735522      12.86309575       5.82909188       3.02400000      -0.28115676      -0.34078601       0.34422047
Fe      14.29626013      13.83800735      15.54252822       2.73900000       0.26501259      -0.17949972       0.33723798
Fe       8.09041070      12.81804472       8.24612655       2.42500000       0.30786002       0.14772227       0.15487549
Fe       7.16881567      12.22020083      10.41071667       2.32900000      -0.07657955      -0.23055655       0.35151083
Fe      10.91687209      12.40691788       9.30331957       2.23000000       0.67198431      -0.60393456      -0.54854549
Fe      10.01842274      15.69707208      10.13662923       2.34700000       0.48961387      -0.11241358       0.14594893
Fe      11.40600674      10.37384933       7.98865312       2.21600000      -0.52037641       0.46496467      -0.28121087
Fe      11.70748899      13.34510620      15.05128036       2.36000000       0.34824395      -0.01325720      -0.21173836
Fe       9.01225465      13.57641046      14.79095797       2.35600000       0.36532310      -0.11864772      -0.39882776
Fe       9.33257131       6.23765368       9.11174282       2.90600000       0.07931506       0.13586854      -0.17851127
Fe       9.32269387       6.04711716      11.48520963       2.80000000       0.01374405      -0.12057023       0.19920595
Fe      10.12728469      12.09194392       6.95114037       2.29100000      -0.72456137      -0.09956544      -0.04828672
Fe       6.95552800      14.80614288      14.06785274       2.73500000      -0.14428930       0.39403559      -0.17307813
Fe      11.07153584      13.75940890       5.56860822       2.80700000      -0.03301661       0.13920893       0.07278329
Fe      12.06880961       8.72022826       6.31644688       2.79800000       0.06327151      -0.39748768       0.10274259
Fe      16.08282927      10.03397074      14.99434659       2.78100000       0.17430068       0.15564928       0.07779726
Fe       7.98050432      14.50035311      16.51933783       2.92200000      -0.07416560      -0.10305539      -0.00928859
Fe      10.82975972       9.81063194      10.18909622       2.29200000       0.17089409       0.07953375       0.11860916
Fe       8.85005454      15.03411510      12.27924479       2.44000000       0.16217045      -0.15596603       0.14608245
Fe      10.47970932      10.21031050      12.94732928       2.02500000      -0.11995847      -0.22262112      -0.10457249
Fe      12.26234704      18.38128301      12.54182739       2.88400000       0.06943222       0.12196097      -0.20370183
Fe      14.77697941       7.72215935      14.96750781       2.50200000      -0.21725052      -0.10201449       0.05353069
Fe      10.57696529      15.33587322      16.16253051       2.74400000      -0.36325614       0.14499826       0.18266552
Fe      15.88225432       6.71874258      11.40367030       2.82200000       0.11741278      -0.10309655      -0.08065093
Fe       5.43499370      13.13545514      12.20136755       2.88800000       0.01973992      -0.02506570       0.16185549
Fe      10.09110610      18.11795433      10.08104099       2.89900000       0.24909510       0.18575772      -0.04036495
Fe       7.66946450       8.66612494       8.07265409       2.93200000       0.26272122       0.33675007       0.13102556
Fe      14.43187866       8.22154142       6.85815963       2.80100000       0.01066154      -0.16257639       0.08011373
Fe      13.52707594      10.58550001       7.15411805       2.23200000       0.71303540       0.00211186      -0.49704716
Fe      11.81284478       6.57305166       8.00299951       2.71700000      -0.19509932      -0.20197142      -0.12491053
Fe      10.16521670       6.32467600      14.12575888       2.72000000      -0.07681105      -0.43728135      -0.11012278
Fe      10.29243179      12.68142432      13.03122262       2.28600000       0.01265518      -0.20463593      -0.31561332
Fe      13.09876840       9.74167341      17.87229391       2.80800000      -0.20424236       0.25973138       0.16198062
Fe      12.60089818      11.79202621      16.58503814       2.52000000      -0.05839444      -0.03992613      -0.18923784
Fe       7.79120590      11.05815862       6.61273392       2.79100000      -0.25001604       0.01687488      -0.25352804
Fe      11.00919198       8.50276354      18.20475040       2.89400000      -0.00137250       0.09241461      -0.18099594
Fe      13.04670039      13.54785672      13.01517981       2.54800000      -0.43164534      -0.32867699      -0.07309957
Fe      14.45002265      11.91053425      14.24800968       2.39100000       0.50126320      -0.12276759       0.09005328
Fe      12.41986399      15.21039077       6.86677569       2.73700000      -0.03679018       0.21162441      -0.24849742
Fe       8.90544707      16.19781624      14.67056622       2.66400000      -0.04075917       0.07014259      -0.03499325
Fe      11.35323007       9.49252293      15.97541042       2.31300000       0.26340530       0.60842418       0.13600346
Fe       5.00000000      11.32969766      10.59854226       2.88300000      -0.31626818      -0.12173796      -0.20587027
Fe       7.09897225       7.10602499      10.90063317       2.90500000       0.36106675      -0.02340190      -0.12953974
Fe      17.06739760       9.53843142      10.58615040       2.91800000       0.04714758      -0.01681908      -0.01529469
Fe      15.24431078       8.89768354      17.02814442       2.87500000      -0.01306476       0.09017407       0.14018768
Fe      12.31905712      10.99173370      13.85073551       2.23300000       0.08000619       0.42139565       0.15733259
Fe       8.70250154      16.64608700       8.30657698       2.70700000      -0.08871675       0.16759757      -0.14297424
Fe      14.54697202      17.23202082      11.62304302       2.88600000       0.33492689       0.16175521       0.05211256
Fe       7.89481458       6.95737409      13.42648389       2.75600000      -0.09599978       0.19816447      -0.01890811
Fe      12.51855682      14.14385210      17.19212595       2.89400000      -0.00111065       0.12537623       0.26983541
Fe      14.04275074       6.07791341       8.13778184       2.85600000       0.41500748       0.23008319       0.15792712
Fe      14.38103936      14.60385618       8.21570766       2.61700000       0.24702730      -0.09186877      -0.26215778
Fe      10.33137143      11.46366471      15.24731511       2.27000000      -0.12285326      -0.64100177       0.39437578
Fe       6.49816157      15.19514562      11.62381397       2.66800000      -0.10384051      -0.11001711      -0.12738867
Fe      11.15641418      16.78309566       8.20989097       2.71300000      -0.09852075       0.20504105      -0.28637550
Fe      11.92075213       5.06234167       9.95957700       2.93200000      -0.20257190       0.43490557       0.25527788
Fe      15.66459174       7.58096962       9.12060518       2.76500000      -0.01952499      -0.26700826      -0.18139351
Fe      16.59101246      12.84273313      14.07820066       2.96000000      -0.25025340       0.04309108      -0.14595115
Fe      12.97681752       8.51653528       8.81278529       2.59800000      -0.09631568       0.25393099      -0.05223067
Fe      15.83936603      16.21386724       9.65618071       2.81100000       0.04772486       0.13466711       0.00226511
Fe      15.02948547      11.56722243      16.59980357       2.90500000       0.07302214      -0.29645084       0.29086853
Fe      12.92318072       7.64473613      16.54726707       2.80400000       0.14340257      -0.18069793       0.29137821
Fe      15.85473870      10.45882614       6.47288020       2.93400000      -0.39018058       0.23764715      -0.23711331
Fe      12.18345450      14.76369596       9.23967535       2.41100000      -0.30401021      -0.06304842      -0.00675672
Fe      15.26415614      13.18520806      12.13314859       2.31300000       0.71349814       0.14159847       0.03415571
Fe      13.96951087      17.47018009      14.08590373       2.86800000      -0.05322682       0.13907767      -0.00243560
Fe       6.22043356      11.14072259       8.42554391       2.70500000       0.01378435      -0.03113105       0.03679400
Fe       8.00773556      16.97741218      10.58880166       2.57300000      -0.05709964       0.17316151       0.30059818
Fe      10.03381033      14.37264873       7.98323962       2.56200000       0.03865851      -0.14535509       0.00985532
Fe       9.48518169       8.72561053      14.54086810       2.29000000       0.15981821      -0.17038532      -0.33325265
Fe      10.75261694      15.01073448      13.70049980       2.29900000       0.50054088       0.14619428       0.01105171
Fe       6.15121925      16.09818020       9.21913202       2.86100000       0.07075792       0.07188218       0.04890964
Fe       8.19759083       7.19925433      15.84549805       2.84100000      -0.16194051       0.01605254      -0.33802858
138
Lattice="22.93908373 0.0 0.0 0.0 22.40980259 0.0 0.0 0.0 22.83620941" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="12.005680812980525 -0.7867545886625557 2.2326159678398794 -0.7867545886625557 15.819551965360732 4.2663884768012545 2.2326159678398794 4.2663884768012545 4.1945970057792845" energy=-1021.6094681 stress="-0.00031655677870692843 2.0744554357187135e-05 -5.8867941758447116e-05 2.0744554357187135e-05 -0.00041711807008287615 -0.00011249292847002453 -5.8867941758447116e-05 -0.00011249292847002453 -0.00011059998485779928" free_energy=-1021.99304317 "energy_our GAP"=-1026.4679057850135 "binding_energy_our GAP"=-3.9574019921917065 "energy_GAP Dragoni"=-477485.62471076765 "binding_energy_GAP Dragoni"=0.7459870252464498 "energy_EAM Mendelev"=-483.9148661634116 "binding_energy_EAM Mendelev"=-3.506629464952258 energy_Finnis-Sinclair=-500.7995619733763 binding_energy_Finnis-Sinclair=-3.628982333140408 pbc="T T T"
Fe      15.55281379      11.28187990      11.38438396       2.42500000      -0.32107777       0.11889380      -0.35436161
Fe       5.94928480      13.17125103      14.87431643       2.76400000      -0.30716680       0.41872662       0.02623206
Fe       7.64343879      13.77849860       8.55773506       2.60300000      -0.26127535       0.15592855       0.15045335
Fe       7.78383788      11.78814573      14.04243815       2.29900000      -0.04248055       0.36546393       0.20308621
Fe      12.96854673      10.47504095      15.65557848       2.21600000      -0.17663180       0.14980373       0.65221037
Fe      13.69800817       7.30496334      13.53077824       2.40300000      -0.06873923       0.06340324      -0.01097561
Fe      16.32661386      12.37126911       7.46928140       2.86100000      -0.05027769      -0.16499339      -0.22967442
Fe       8.37848841      13.83429978      15.24336529       2.18600000      -0.51427193       0.09243199      -0.05047134
Fe      15.87231763      14.42637010       8.66767019       2.67800000      -0.22204459      -0.04964618      -0.05648225
Fe       7.15774533       9.47680289      13.06415166       2.43500000       1.06096293       0.26467800      -0.00078023
Fe       9.25812439      15.33443325      11.80777165       2.15300000       0.16851426       0.21510180       0.44855077
Fe      16.47098464       8.79753562      11.07717263       2.62600000       0.19169352       0.14094881       0.00007155
Fe       9.36783228      15.60857673      16.55843597       2.87800000      -0.08065356       0.01123622      -0.02387110
Fe      11.34555835      11.64205280      14.54777960       1.88000000       0.72004339       0.01276926      -0.55674847
Fe      10.27237256       6.70123082      15.75034135       2.66900000       0.10975287       0.03580053       0.18420962
Fe      12.67869360      17.01467271       8.55661701       2.70500000       0.23352309       0.10294790      -0.16019970
Fe       8.51865340       9.29533203      10.67737502       2.20200000       0.35774543      -0.00440663       0.00547416
Fe      13.90197544      12.88337598       7.33752220       2.58200000       0.25105604       0.29369113      -0.68663871
Fe       6.75617539       6.92015974      13.38298484       2.76700000      -0.17003593      -0.05670779       0.26115909
Fe      12.57063858       7.97155679      15.83473082       2.64300000       0.17569672      -0.15228707      -0.46596753
Fe      13.81570255      11.33535173      13.45706476       2.46800000      -0.33305027      -0.03758042       0.12253022
Fe      11.12940723       6.93479315       8.05071520       2.90000000      -0.22699996      -0.24652075       0.06829101
Fe      10.50611516      10.98228237       7.63981765       2.23500000      -0.14570173      -0.20042867       0.25839164
Fe       6.70083724       9.68741259      17.32257552       2.86200000      -0.03691513       0.26380519       0.17978010
Fe      17.93908373      10.64541771      11.34942513       2.84600000       0.11434055      -0.24156034      -0.32345975
Fe       6.27195325      10.36645693      10.74722781       2.71200000      -0.45297868       0.26170960       0.01970813
Fe       5.81157739      11.78129780      12.76502146       2.67000000      -0.14667279      -0.13423858      -0.36981799
Fe      12.28897774      12.64471449       9.32499807       2.18600000      -0.28658618      -0.19691461       0.01088381
Fe      11.21503305      16.59712563      15.04660331       2.85800000      -0.05219037       0.11527781       0.18087059
Fe       9.04863530      15.79250826      14.12295456       2.47500000      -0.01905370      -0.08336325       0.14307118
Fe       9.52889418       8.88960578       8.54424121       2.42900000       0.16424064      -0.00487017       0.13495073
Fe      10.58485058       7.10447013      10.47822749       2.53800000      -0.00529085      -0.11498685       0.10300807
Fe      14.81782513       7.03177052      11.14967411       2.82000000       0.32106714       0.15627820       0.17045829
Fe       9.63857781      10.09098563      13.50786220       2.36700000      -0.16104914       0.07445888       0.03411153
Fe      13.37234487      15.08677767      11.95981324       2.33200000       0.11357052      -0.08474539       0.39358509
Fe       7.93088789       5.58762581      11.53379994       2.83300000      -0.03258436      -0.07015886      -0.06196158
Fe      14.35841903       9.25234207       9.65670489       2.38300000       0.00913715       0.51268973       0.57122470
Fe      17.42437451      12.81054369      12.10295122       2.49100000      -0.18457540      -0.02695503       0.44665992
Fe      15.34051343      11.54285317      15.53033769       2.72800000       0.08154749      -0.07446936      -0.17337989
Fe      12.60595225      13.78557587       5.10533153       2.85500000       0.52534222       0.03457848      -0.12451059
Fe      12.30346120      14.56876410      17.05574109       2.97900000       0.03259043      -0.04226421      -0.00843867
Fe       9.36746715      14.84114263       7.07412451       2.61500000       0.32539698       0.00522898      -0.11231917
Fe       8.26315192      11.27922525       9.12785628       2.38100000       0.67959596      -0.07373720       0.27892126
Fe       6.95580045      14.37013147      16.96116512       2.87300000       0.27168190       0.02310331       0.06236317
Fe      12.58469089      17.16400591      13.03259479       2.70900000       0.20527632       0.42977413       0.26199311
Fe      16.53586279      10.20650177       9.08208472       2.73500000       0.28897937       0.16019089      -0.00053126
Fe      12.20881176       9.91864491      17.83620941       2.74000000      -0.36058528      -0.39550549       0.18520569
Fe       9.96674519      13.05437405       8.76035109       2.03900000       0.53086609      -0.12905308       0.00620009
Fe       5.28856775      14.31518936      12.58341402       2.94100000      -0.47378063       0.20050992      -0.26771206
Fe      11.26423566      13.95327542      11.01677914       2.53400000       0.06509306       0.07611114      -0.00687965
Fe       9.73910478      13.15802358      13.28671975       2.48900000       0.07129052       0.27081380       0.12158213
Fe      10.88676260      14.04777629      15.36551908       2.47200000       0.06818793       0.05759443      -0.11593813
Fe      11.20286267      15.22418869      13.11256756       2.25100000       0.22271236       0.38900462      -0.05255527
Fe      10.20659202      17.40980259      12.60628626       2.83000000      -0.30122627       0.40424844       0.12477567
Fe      11.81576388       5.00000000       9.76279505       2.82400000      -0.10196862      -0.06310220       0.06950188
Fe      12.27608282       9.46543333      13.54479300       2.51800000       0.15756262       0.40899276      -0.00132914
Fe       8.85983696      17.31124314      10.40111171       2.86900000      -0.13848939       0.10337860       0.00756243
Fe      14.94099889      16.22938784      13.23208169       2.82400000       0.03917635       0.10501313       0.13706481
Fe       8.91784458      13.20729169      10.81594316       2.07300000       0.05735104       0.24102325      -0.39858240
Fe      10.67212625       9.26393120      11.62349547       1.94000000      -0.31950613       0.38591384      -0.39445468
Fe      16.12243304       7.89764856      13.30680924       2.90300000       0.07485828      -0.17878740       0.14426604
Fe       7.58656127       6.28695769      15.82060138       2.85100000       0.10284582      -0.11419451      -0.31961524
Fe      13.47642079      12.70883860      11.37374074       1.65100000      -0.25319540       0.25429561       0.23500120
Fe       8.83874032       7.57253872      12.21041788       2.27200000      -0.06554794      -0.02178575      -0.21768646
Fe       9.41976094      13.46322069      17.52689337       2.88600000      -0.15757347      -0.21489771       0.12262573
Fe      17.68212104      14.67800916      10.42545908       2.89100000      -0.25371791       0.20315887       0.17150945
Fe      11.60374142      14.87989620       8.45164724       2.29600000       0.03011377       0.08197573       0.03774886
Fe      11.84967933       8.91917567       9.26825597       2.39600000      -0.52905532       0.31798220      -0.21592897
Fe      10.12383809      13.81722288       5.00000000       2.81400000      -0.03605715       0.06307562      -0.08079753
Fe      11.47407203      13.03619023       6.81623850       2.32800000      -0.48316590       0.04357266       0.41879836
Fe      17.19630901      12.69645102      14.42805817       2.86500000      -0.12755335       0.15497440       0.45135858
Fe      15.29618490      14.19016995      15.68399752       2.95600000       0.09745616      -0.04192775      -0.25213312
Fe       6.37947808       8.33921477      15.32452632       2.68100000      -0.19421137      -0.08872470      -0.13172213
Fe       5.00000000       9.28744520      13.01871444       2.88900000      -0.44162626      -0.04765646      -0.15813305
Fe       9.50524057      15.19935898       9.54468411       2.05800000      -0.24150425      -0.21651696      -0.25151002
Fe       6.68723798      15.43996626      14.63872424       2.82600000      -0.33284895       0.13954527      -0.08452019
Fe      14.73523828      12.03359859       9.33536245       2.43100000      -0.36267713      -0.00234571       0.10179863
Fe      14.95971407      10.37677380       7.24519371       2.73600000       0.14860997      -0.13626149      -0.03192757
Fe      10.38097662       5.28574473      12.09551872       2.76800000       0.28372001       0.01704304      -0.20373231
Fe       8.94688055       5.70354673      13.95576109       2.69700000       0.00316885      -0.31324290      -0.27593761
Fe       8.72109647       8.03745965      14.48235922       2.19800000       0.26414278      -0.34031765       0.46319977
Fe      14.80698426       7.15173252      15.59726964       2.89000000       0.03635536      -0.42022225       0.11766022
Fe       6.52330217      12.82498817      10.58454467       2.67700000      -0.19447000      -0.36286399      -0.06815504
Fe      15.71317674      16.10720392      10.87675893       2.63400000       0.30767849      -0.23037333      -0.13623708
Fe       8.71112903      12.51747451       6.74427030       2.66600000      -0.25448984      -0.08366080      -0.16865167
Fe      10.90053836       7.95932176      17.70683677       2.83500000      -0.09966734      -0.01191584       0.12720663
Fe       8.39668992      10.12782002       6.83623570       2.86400000      -0.30769083      -0.09500414      -0.07392544
Fe      14.45880049       9.32849141      17.11853217       2.89400000       0.17804831      -0.00569974      -0.16012777
Fe       6.52888328       7.95932715      11.19147164       2.76700000      -0.24775010      -0.23709964      -0.25957339
Fe      17.18504608      12.43978250       9.72689938       2.55900000       0.06172608      -0.07805180      -0.19528174
Fe      11.49952773      15.68012328       6.19317100       2.81100000       0.08774516       0.06363477      -0.04253253
Fe      15.10440014      16.73268517       8.64114055       2.83600000      -0.40274215      -0.07888899       0.29251286
Fe      13.92548454      11.75425055      17.52995932       2.89300000       0.00114349       0.14705158       0.32575212
Fe      13.75660020      15.28577164       7.13510110       2.80800000      -0.08250322      -0.44315726      -0.11069105
Fe       8.14800945       9.99884508      15.47609147       2.05400000      -0.57321788      -0.11159767       0.38150997
Fe       8.57670110       8.14714047      16.95036476       2.58200000       0.04577433      -0.04392565       0.04346393
Fe       7.78977975      16.32589813       8.36749316       2.89600000      -0.06838854       0.07217924      -0.11721758
Fe      13.22331390      15.24289651      14.69736375       2.61900000       0.26891718      -0.14649505      -0.21518672
Fe      16.46246561      10.59027590      13.38680574       2.70200000       0.24105416       0.02678690       0.30788091
Fe      13.30783253      12.93794530      15.57302992       2.22000000       0.17473987       0.21156189       0.16516058
Fe      12.64077817      10.92254249       5.88306658       2.83500000       0.21134824       0.28576674      -0.08973738
Fe      15.46776463      13.78735294      11.05190547       2.31000000       0.61304020       0.19807287      -0.00572922
Fe      11.47714300      12.09347486      17.07449854       2.64900000      -0.06116949      -0.17002371      -0.24454920
Fe      10.26856559      16.94323257       8.16267245       2.78900000      -0.15611441       0.37764156       0.14506215
Fe       7.04371511       9.17586473       8.75817083       2.80200000      -0.56015967      -0.12948553      -0.34181083
Fe      12.85942292      10.52021814      10.92304472       2.24200000       0.05343200       0.57509781       0.00350282
Fe      13.41810092       8.45581224       7.36619668       2.76400000      -0.04790130      -0.19740382      -0.10962838
Fe      10.30192491      11.40722258       5.27597444       2.85500000       0.26276536      -0.20566770       0.02806883
Fe       9.50264623       5.07709192       9.68400119       2.82000000       0.01729547      -0.07546684      -0.05377516
Fe       6.34581358      11.70239042       8.13755943       2.93400000      -0.28649573      -0.12203330      -0.07344824
Fe       8.29156474      11.34312137      11.75506309       2.24800000       0.13155954      -0.10489791       0.59087466
Fe      10.98787096       7.44550248      13.40719847       2.55100000       0.27482671      -0.19558881      -0.10908539
Fe      12.69499768       5.88234610      11.79152781       2.65900000      -0.27927023      -0.39294222       0.05660085
Fe       7.17054493      15.20265078      10.51868229       2.66500000      -0.28048087      -0.11526809      -0.12114884
Fe      11.17120574       9.05521946       6.61620228       2.77300000       0.12903150      -0.26864420      -0.12582626
Fe      12.64887514       8.17388195      11.44730142       2.09400000       0.48905211      -0.50731780      -0.27831537
Fe      13.17319475       6.91630658       9.36283762       2.53300000       0.06084693      -0.18739393      -0.00698997
Fe      14.74735881       9.28471748      14.72383322       2.24500000      -0.00369877      -0.07548627      -0.18026575
Fe      16.95399988      14.94216108      12.99891751       2.89600000      -0.10316722      -0.18509025      -0.29811461
Fe      10.56670095      10.96300240       9.98247540       2.22400000      -0.40334555       0.40725546       0.25672685
Fe       9.51694207      11.81071682      15.74601191       1.98300000       0.14857038       0.31326011       0.14639114
Fe       7.28999222      11.99349160      16.70254990       2.62900000       0.16373691       0.05284629      -0.18860083
Fe       9.36934335      10.29802403      17.67320362       2.90800000       0.30406776       0.19058548       0.17111235
Fe      11.39456424      16.46931318      10.63520770       2.64600000       0.05800914      -0.40380852       0.09400099
Fe       8.24314866       7.11391816       9.55664699       2.69900000      -0.06114736      -0.02090762       0.07657074
Fe      12.16677611       5.70126352      14.44986418       2.91400000      -0.10158606       0.19655961      -0.03824930
Fe       5.78610081      10.70326805      15.03271627       2.77600000      -0.13363616      -0.40691608       0.18237368
Fe      12.46235014      13.33376487      13.39958542       1.89200000      -0.44758203      -0.02034971      -0.68280682
Fe      13.64716549      17.22339320      10.83812698       2.72300000       0.28837236       0.22697683      -0.31443898
Fe      12.85410455      10.74322923       8.16279984       2.23900000      -0.28572504      -0.18990371       0.28591982
Fe      10.63358835       9.41573148      15.70545347       2.62000000       0.00005211       0.03998052      -0.06530183
Fe      11.17849227      11.66141527      12.14954293       2.41400000       0.14726838      -0.23722634      -0.37994503
Fe      14.50350728       9.33551345      12.28040709       2.18500000       0.06105275      -0.35534822       0.06348601
Fe      13.64901475      14.77929197       9.61051807       2.52100000       0.17377757      -0.00119454       0.03326968
Fe       7.27179947      16.53792355      12.45529719       2.87100000       0.15022489       0.10331246       0.31303756
Fe      15.06885977      13.41682309      13.46378276       2.56800000       0.06276777       0.07093538       0.06529884
Fe      15.52841509       7.77531042       8.52604513       2.88200000       0.21667301      -0.14307598      -0.09391653
Fe       7.40899791      13.93877874      12.77351751       2.41600000       0.87513023      -0.53110178       0.13705616
139
Lattice="23.30722337 0.0 0.0 0.0 22.099448130000003 0.0 0.0 0.0 23.46187794" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="12.383181088964587 -0.25310142707202615 1.5169898259168466 -0.25310142707202615 12.647544947179307 -1.2759403232258233 1.5169898259168466 -1.2759403232258233 13.375256807585554" energy=-1029.02888072 stress="-0.0003227694083700862 6.597125349839583e-06 -3.954055949734653e-05 6.597125349839583e-06 -0.0003296600906186435 3.3257569301812645e-05 -3.954055949734653e-05 3.3257569301812645e-05 -0.00034862800564465713" free_energy=-1029.40963763 "energy_our GAP"=-1033.897705916291 "binding_energy_our GAP"=-3.957341754069054 "energy_GAP Dragoni"=-480947.68900053494 "binding_energy_GAP Dragoni"=0.7314292483138161 "energy_EAM Mendelev"=-486.8293920926303 "binding_energy_EAM Mendelev"=-3.50236972728511 energy_Finnis-Sinclair=-502.6411650764344 binding_energy_Finnis-Sinclair=-3.616123489758521 pbc="T T T"
Fe      11.21349029      12.87081852      17.93513181       2.83700000      -0.31458670       0.18956028       0.05114474
Fe       9.61602485       6.52128151      14.22252516       2.94200000       0.21572163      -0.00814892      -0.18192402
Fe       9.81127073      14.44633317       8.96727438       2.14700000      -0.11326114       0.30551252      -0.01239200
Fe      15.42386077      11.83216275       8.58860698       2.25600000      -0.20626570       0.20029426      -0.03926641
Fe      14.91823291      14.67589695      15.73511026       2.81800000       0.18368342       0.40498783       0.26060283
Fe      16.52107357      12.16720576       6.53691207       2.88000000       0.30082745       0.10477850       0.00257036
Fe      12.04627300      12.31343093      14.11027865       2.47300000      -0.13242576       0.17796323      -0.53969142
Fe      13.59058930      11.29979610      10.43945788       1.92700000      -0.05797878      -0.12041668       0.27764400
Fe      11.65229575      13.39434831       7.62901522       2.41600000      -0.03465746      -0.21076406       0.58611926
Fe      18.02767880       9.17565709      14.48539902       2.89000000       0.07786958       0.12404637       0.07375486
Fe       7.26532044       6.86867808      10.06599803       2.86300000      -0.37521394      -0.12845232       0.11142899
Fe      13.07523600      13.19176463      16.42592003       2.43200000      -0.18606049      -0.03432713      -0.18701311
Fe       5.85474424      13.11479367       9.59173485       2.84200000      -0.07224420       0.22796699      -0.03308463
Fe      10.93834476      11.19789034      16.08070184       2.56800000      -0.11065363       0.15555971      -0.29795269
Fe      12.26811887       9.52153530      14.02207916       2.24000000      -0.27889868       0.05869545      -0.17768947
Fe      13.11102132      11.27142128      17.89511540       2.72500000      -0.04334456       0.18000223       0.44206901
Fe      14.60475840       9.68448468       8.91033132       2.39600000      -0.00485768       0.16642850       0.35949309
Fe       9.24568639      12.65270709      14.49216253       2.25200000       0.11775578       0.12911805       0.11411842
Fe      11.46313458       7.33783218       5.50608289       2.74400000      -0.08828809       0.18149575      -0.29003263
Fe       6.47517518       9.88191743      13.37774574       2.97400000      -0.23632030      -0.15870336       0.06552867
Fe      11.78494956       9.82298702       9.64622778       2.19200000       0.21784547      -0.31598817       0.04336931
Fe       6.23156307      12.91664717      11.97378861       2.74200000      -0.64613909       0.26113013       0.31121843
Fe      12.89869918       6.15057321      11.18359183       2.42800000       0.41362026       0.07448033       0.09582150
Fe      13.36950544       7.72827673       9.28485872       2.48900000      -0.18861519      -0.00152850      -0.13042399
Fe      13.41786325      10.91684673      15.55532682       2.19900000       0.46397600      -0.05126233       0.13292143
Fe      14.44699866       5.64224690       9.22465298       2.94700000      -0.12808744       0.30919594      -0.11869349
Fe      10.07016297      12.09370758       5.89301950       2.61600000       0.46171395      -0.15101678      -0.16558485
Fe      11.19032899       7.67011073      12.83735386       2.44400000      -0.08838704      -0.26466582       0.31486934
Fe      10.76158133       7.92999905       7.83884925       2.58300000       0.02089427       0.33087598       0.05107625
Fe      12.10284567      15.14748955       9.70647973       2.40500000      -0.20346594       0.06681324      -0.18682280
Fe      10.67538482      14.30502652      13.38642072       2.16200000      -0.43885831      -0.14463263       0.29968367
Fe       7.74160900      12.35367866       6.26124077       2.78200000      -0.35508069      -0.16306640      -0.31097954
Fe       9.49918590      14.39265333       6.55104387       2.78500000      -0.14638218      -0.05118368      -0.14327200
Fe       8.75245660       8.84554004      13.30806933       2.25900000      -0.35501980      -0.17137671       0.40804249
Fe       8.10653217      14.09022338      12.75379796       2.59100000       0.45303783      -0.14117362      -0.24793555
Fe       8.09800683       7.27291178       7.72422816       2.76000000      -0.05833885       0.12970778      -0.35224454
Fe      11.04538789      12.38867108       9.84430594       2.53400000       0.23387708       0.11741818      -0.19590776
Fe      16.87618813      13.17852640      15.18519712       2.77100000       0.06508832       0.17151872       0.11984569
Fe      11.70837377      16.22397143      12.16816020       2.61100000       0.39551359      -0.36336170      -0.31742298
Fe       9.24304003      12.37909683       8.17337643       2.14200000      -0.14577481      -0.12489524      -0.62921507
Fe       6.55722081       9.85056129       6.60950848       2.92500000      -0.14879735       0.06195138      -0.05557505
Fe      13.90595252       7.49709326      17.12058175       2.91500000       0.07250191      -0.21646550       0.18184645
Fe       9.12969230       8.51341755       9.47324833       2.28200000      -0.05794438       0.03968760       0.27680125
Fe      16.33388531       8.20597855      15.96615057       2.87100000      -0.03915066      -0.03494169       0.22739178
Fe      10.72390257       5.35396889      11.44164772       2.79600000      -0.24770020      -0.33776375       0.23507011
Fe      12.13077407      13.55825498      11.63495986       1.94800000      -0.04920102       0.28350178       0.22345829
Fe      18.30722337      11.62114993      14.11876002       2.83600000       0.08601971      -0.16532494       0.05283197
Fe       9.10780653       8.05219064       5.73114122       2.77800000       0.05421517      -0.22006068       0.08320381
Fe      13.80930897      16.69643349      13.58375682       3.01500000      -0.06590538      -0.25005924      -0.13827416
Fe       9.27150686       9.54851642      17.12152348       2.77400000      -0.03249505       0.22384222       0.13642099
Fe      13.32006707       8.92013299       5.10726258       2.86900000       0.12094566       0.06223018       0.12211363
Fe      11.97662441      14.05654191       5.55132642       2.90700000       0.03618483       0.17996809      -0.18970769
Fe       8.50433669      10.37335065       5.00000000       2.83300000      -0.18377151       0.05789364      -0.05943759
Fe       6.76017242       9.04649018       8.92876772       2.62800000       0.26771888       0.46776742       0.04489766
Fe      12.06481504      11.11209906      12.02703791       2.23500000      -0.41924597      -0.36385603       0.10342110
Fe      15.20652135       9.00646033      11.17992101       2.39100000      -0.16725486       0.08115419       0.04620742
Fe      10.17071361       9.56367497      11.52525962       2.38600000       0.00260383      -0.02070641       0.07129941
Fe      11.01340257      15.98195106       7.59872414       2.82400000       0.28147061       0.06168302      -0.09131456
Fe      12.73010044       9.24827904       7.28352517       2.31200000      -0.31757995       0.02032954       0.02335410
Fe      11.81007400       5.67320648       8.98385361       2.76000000       0.03642281      -0.01905436      -0.24453772
Fe      12.85045755       8.88105435      11.49154394       2.25600000      -0.18753582       0.16578375      -0.24090301
Fe      10.85848989       9.70052317       5.66589354       2.58900000      -0.18041062      -0.26589997      -0.03566254
Fe      15.94172270      13.71981200      10.81405476       2.47300000       0.02471342      -0.09343566       0.11480132
Fe      17.71027296      14.12739115      12.65174596       2.83400000       0.12660510       0.41459866      -0.05785541
Fe      10.59704321       7.49267500      17.10627085       2.93800000      -0.13623736      -0.46891886      -0.10845598
Fe      15.33769659       6.64879326      11.27501556       2.45800000      -0.31326977       0.00075163      -0.11386838
Fe       8.16410359      12.99348403      10.38331624       2.50100000      -0.23892426       0.00416593      -0.10950369
Fe      14.18539103      13.08725655       6.72351028       2.66400000      -0.04822442       0.31364888      -0.03751181
Fe       8.71880245       9.89028105       7.31308027       2.44000000       0.43822104       0.00935900       0.22627253
Fe      13.80107120      13.51113632       9.36897859       2.59800000      -0.26087051       0.10427699       0.33296042
Fe      18.12765194      12.21138431      11.38890133       2.77000000       0.15719420      -0.08886149      -0.61396016
Fe      12.63870819      15.55666407      16.20316107       2.82800000       0.17458411       0.32715523       0.04705406
Fe       8.01996963       7.96382137      15.36070901       2.89600000      -0.20585942       0.22745756      -0.07143048
Fe      10.22749439      10.68346088      13.68382011       2.10000000       0.22614918      -0.28159646      -0.14552351
Fe      15.49398649      14.63387146      13.38728926       2.49400000       0.15707976       0.14052822       0.00095528
Fe      12.47116510      11.54241841       5.85378191       2.65600000      -0.31123994      -0.16658135      -0.17466067
Fe      12.16179903       5.59052927      13.47345012       2.73100000      -0.10367010      -0.37004412       0.43304173
Fe      14.64750427      10.60858555       6.43101588       2.57900000       0.15101970      -0.11516581       0.04992428
Fe      13.01243819      14.61732324      14.03823508       2.42200000      -0.30504843      -0.15730943      -0.20826061
Fe      14.62089888       6.36551383      14.99160098       2.77600000       0.04937222      -0.29051269      -0.16162270
Fe      10.20494122      16.68677818      10.08869214       2.89600000      -0.00903221       0.10168785      -0.03183726
Fe      12.26700227       7.15107520      15.27770155       2.58500000      -0.14263103       0.31199350      -0.15997705
Fe      17.62007509      12.22267148       9.02109136       2.77300000       0.33002952       0.38924440       0.07021663
Fe       8.99828069      12.42415667      16.82794366       2.95800000       0.27295712      -0.43633460       0.10442587
Fe      13.39491409      15.20100725       7.59450083       2.78500000       0.05110874      -0.01965697      -0.20993552
Fe      10.93706620      13.93977687      15.76205669       2.46900000      -0.15708719       0.16837414       0.13017731
Fe       5.00000000      10.70729382       8.80068033       2.88900000      -0.21566203       0.01259568      -0.14660768
Fe       8.05280621      11.30642079      12.54797610       2.38400000      -0.16954514      -0.48212221      -0.32326475
Fe       8.81141400      10.72633456       9.98777548       2.48300000       0.07795263       0.48966008      -0.26595016
Fe      14.19142759       8.76878492      15.08451489       2.19600000       0.14601733      -0.05705552       0.36494289
Fe      14.35088478      10.44171952      13.03102050       2.58700000       0.05718441       0.11414369       0.02238767
Fe      10.15636352       5.83444733       6.99402935       2.84900000       0.06501522       0.27356998      -0.08497940
Fe       7.90483589      15.38902215      10.42744702       2.90100000      -0.06140882       0.14158216      -0.17446952
Fe      17.39378169       7.90242005      11.46933621       2.87600000       0.31814686      -0.18171524       0.07476854
Fe      13.87477468      15.15911383      11.63226012       2.27100000       0.39016903       0.58840888      -0.32337495
Fe      16.46065241       6.18582269      13.41911100       2.86700000      -0.03326213      -0.28947233      -0.20748711
Fe      11.09261227       7.55891074      10.33807035       2.27100000       0.42716076      -0.19802364       0.02267340
Fe      16.03103632      10.58666043      14.86188410       2.43800000      -0.31313803      -0.14053821      -0.11228795
Fe      16.16482121      16.02346853      11.49145253       2.88700000       0.22076350      -0.01878524       0.12046107
Fe       8.21211692      10.51523864      15.16744072       2.69700000       0.41483307      -0.30814056      -0.11774976
Fe      14.96588561       8.18234558       7.05082063       2.73900000       0.06607000      -0.43929965      -0.35145991
Fe      15.80148371      11.33847750      10.88793593       2.12400000       0.08037026      -0.09918676       0.05059261
Fe      16.04176926      14.09632821       8.08125078       2.75400000      -0.13158970       0.20633543       0.27509814
Fe       7.51984159      14.18635703       8.06519605       2.76000000      -0.13550583      -0.30344920       0.13207033
Fe      10.90686218      10.54197283      18.46187794       2.84500000      -0.02293029      -0.03010165       0.30548010
Fe       9.08846846       7.04053221      11.63727136       2.36700000      -0.22119013       0.30874720       0.18320678
Fe       7.05218375      11.53505464       8.35013328       2.14200000      -0.14779437       0.18393223       0.26565534
Fe      12.20379567       9.18576470      16.88389034       2.47600000       0.35921943       0.07771192      -0.46302106
Fe      14.10897417      12.83228642      12.22803910       1.94000000       0.20414291      -0.30632273       0.02023732
Fe       9.42827762       6.04220354       9.36966162       2.64900000       0.27332813      -0.26916438      -0.23036272
Fe      17.73145127      14.68392886       9.82508937       2.88800000      -0.04306173      -0.18486164       0.27877372
Fe      16.28756741      12.26841095      13.01585691       2.16200000      -0.02589070       0.28141918      -0.06921270
Fe      14.52238917      12.66404729      14.52993321       2.11200000       0.02238950      -0.24541048       0.00455898
Fe      14.39840683       5.00000000      12.77704456       2.91300000       0.17678451      -0.05646257       0.20173945
Fe       9.98858606      12.40003425      12.01780032       2.19900000       0.44089862      -0.49160737       0.36371774
Fe      11.03304640      16.33354093      14.51028186       2.82600000       0.28700600       0.28661527       0.33893152
Fe      17.46139070      10.68150644      16.59018369       2.95800000      -0.13052813       0.01014068      -0.25610194
Fe      13.15554276      17.09944813      10.38485061       2.94400000      -0.18816778       0.21694067       0.20618422
Fe      10.83330820      10.76434072       7.86495142       2.13400000       0.08334353      -0.06050729      -0.54043223
Fe      16.03426859       7.72338489       9.19341611       2.73700000       0.28839643      -0.03614030      -0.30937183
Fe      12.99621184       6.75755814       7.12732666       2.71000000       0.14982194      -0.46557988       0.01811520
Fe       6.90211965      12.48217911      14.28013539       2.89900000      -0.09913256      -0.08882433       0.26086612
Fe      16.73960602       9.88503893       7.49992876       2.88300000       0.02466674      -0.04307731       0.05535681
Fe      15.97903981       8.38194896      13.48636966       2.28000000       0.18907018       0.08901131      -0.08985451
Fe      10.32591992       8.72669964      15.15377845       2.26000000      -0.17526547       0.12775637       0.24656739
Fe       6.37869695      10.94132247      10.72616761       2.51200000      -0.28732997       0.03057429      -0.16597544
Fe      14.94268389      15.71184569       9.47088117       2.69000000       0.03302777       0.08773635      -0.34331821
Fe      17.23093262       9.85689582       9.84492555       2.65800000       0.14616220      -0.22948159       0.01824908
Fe      15.34607106      12.14355353      16.75797211       2.71600000      -0.05552394       0.02238626       0.37448240
Fe       7.50566862       8.98005784      11.27409844       2.35700000       0.22172362      -0.01737002      -0.14964485
Fe       9.26819411      16.32542423      12.64915449       2.89800000      -0.20928952       0.26058126       0.18918350
Fe      13.79578454       7.47341739      13.08233404       2.38900000      -0.36538577       0.14593795       0.12833652
Fe      17.22948299      10.14835680      12.41072498       2.40000000      -0.06879046      -0.29471380       0.10458614
Fe       8.63879942      16.36301626       8.15755814       2.88000000      -0.03313338       0.01422395       0.09898931
Fe      13.03497116      11.49132264       8.18398817       2.17500000      -0.09032658      -0.15729502       0.21168746
Fe      10.02167451      14.57947246      11.20005098       2.05300000       0.26386902       0.13211824      -0.44595701
Fe       7.03457109       7.23065288      12.88850449       2.95600000       0.34397898       0.04598553       0.37651339
Fe      14.89683371       9.75273296      17.18689732       2.70800000       0.30457569       0.00098836       0.03548627
Fe       8.93498452      15.07901562      14.85818394       2.88200000      -0.25248411       0.04653534       0.17887910
140
Lattice="22.266689829999997 0.0 0.0 0.0 24.401136640000004 0.0 0.0 0.0 23.504509359999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="1.7242481093977278 0.04417384099169119 1.9560207509121113 0.04417384099169119 1.02226161708718 -2.8291644036899335 1.9560207509121113 -2.8291644036899335 -3.295588893603414" energy=-1037.71881487 stress="-4.4423797648764196e-05 -1.1381017400500568e-06 -5.0395224191752234e-05 -1.1381017400500568e-06 -2.633770799809189e-05 7.289103366249795e-05 -5.0395224191752234e-05 7.289103366249795e-05 8.490806708443514e-05" free_energy=-1038.10197579 "energy_our GAP"=-1041.697094183221 "binding_energy_our GAP"=-3.959922291745672 "energy_GAP Dragoni"=-484406.53991350246 "binding_energy_GAP Dragoni"=0.7400321310501567 "energy_EAM Mendelev"=-492.3726426169351 "binding_energy_EAM Mendelev"=-3.516947447263822 energy_Finnis-Sinclair=-509.6452173196123 binding_energy_Finnis-Sinclair=-3.6403229808543736 pbc="T T T"
Fe      14.92794402       9.63130326      15.76031387       2.72200000       0.35390663      -0.04944626      -0.06106847
Fe      13.34234291       9.67492213      11.05681324       2.47000000      -0.51112641       0.06840407      -0.12232468
Fe      12.21140498      11.44735039      13.45818567       2.26300000       0.10428398      -0.11146646      -0.26250616
Fe      10.15092235      14.22420074      15.55262160       2.20500000      -0.05151799       0.07434092       0.49206081
Fe       9.94586321      18.39651925       9.72277955       2.79400000       0.12849837      -0.14435604       0.03960658
Fe       7.25456580      12.31818975      17.43530517       2.87400000      -0.15531036      -0.10059401       0.01976684
Fe      15.79887582       9.22617991      11.05597482       2.66300000      -0.00600194       0.20342308       0.19113453
Fe      12.61445110      16.02349029      11.46902960       2.50200000      -0.04162890      -0.09713613       0.00809661
Fe      16.75962504      11.10266992       9.42678438       2.78300000      -0.06975083      -0.10776359       0.03528112
Fe       9.32806542       7.92931929       6.54827148       2.89200000       0.06439753      -0.08180797      -0.12131139
Fe       9.83198058      10.38400191      12.38948660       2.22400000      -0.58752108       0.08960665       0.30219273
Fe      10.69920794       7.27867302       8.47420670       2.25500000      -0.23293133       0.00237897       0.31253197
Fe      12.20016933      13.84238723      12.65809569       2.20500000       0.46976941      -0.13802957      -0.05213276
Fe      14.49175462      10.44006633       9.01958519       2.56000000       0.07606734      -0.38721547      -0.03126148
Fe      13.35805967      12.06514409      11.29948232       1.89600000      -0.54776245      -0.33413647       0.38647789
Fe       8.07681203       9.02979916      13.67769919       2.29800000       0.44746703       0.48650963      -0.55383047
Fe      14.31809935       8.13948440       7.42037325       2.74200000       0.35430974      -0.05397900      -0.26380657
Fe      12.14476159      17.60359476      13.54086309       2.73200000       0.37229071       0.37421198      -0.02792703
Fe       7.91741390      14.20267478       5.71393681       2.82300000      -0.07625174      -0.59310654       0.38346610
Fe       7.28541793      10.79039963      11.69462228       2.09900000       0.12967435      -0.26798445       0.37170364
Fe       6.23497124      15.31479745       9.42471147       2.69400000       0.07707897       0.16041831      -0.20875440
Fe      10.99887744      12.01191639      11.35265890       2.16300000       0.40330677      -0.13944141      -0.43098516
Fe      10.31793144       5.53662662      12.11398529       2.76200000      -0.02838101      -0.18106448       0.16934816
Fe       8.40812430      16.32138171      12.86524992       2.46300000      -0.17855147       0.29484215      -0.44498961
Fe       7.22248067      14.59395232      11.51984043       2.27100000      -0.11916046       0.31329355       0.63763974
Fe      12.06707816       8.98270755      13.01880853       2.45000000       0.01993591       0.37114459      -0.43143283
Fe       8.96677209       6.62274389      14.49471126       2.86100000       0.06026158       0.22092057       0.01939520
Fe      13.07047202       5.39606518      11.00893329       2.87400000       0.11599951      -0.13450185       0.04988514
Fe      15.77345630      15.05659614       8.88742779       2.78500000       0.28998052      -0.10292063       0.07245181
Fe       8.60028130      16.27982137      10.24439381       2.36200000       0.09439335       0.21791400      -0.16908604
Fe       7.85093750       6.73480764      12.33614884       2.68100000       0.07811985      -0.14279081       0.39461279
Fe      11.65556296      14.45263861      17.41652896       2.62600000       0.14084271      -0.19079702       0.28846195
Fe      15.59653656      11.75264629      16.83866184       2.88700000       0.11070428      -0.09502637       0.23697201
Fe      16.64341751      15.78123286      11.33810841       2.87400000      -0.27422874      -0.40460476      -0.02168859
Fe      12.44408757      13.78819203      15.10725205       2.47600000       0.09618458       0.17366604      -0.60278500
Fe      12.27420796      11.53012431       5.00000000       2.84700000      -0.10166718       0.25162645       0.07410714
Fe      10.04600841      10.14988131      14.85881826       2.64200000       0.11293116       0.12296355      -0.17988838
Fe       9.89054646      17.01036401       7.64585003       2.81200000      -0.25352108      -0.12995481       0.06568363
Fe       8.57235182       6.15267166       8.53975594       2.82500000      -0.05432009      -0.18055539      -0.37779118
Fe      13.00483295       8.01138412      16.76190963       2.86300000       0.17276196       0.16267775       0.34087015
Fe      14.50845628      12.96902767       9.30785555       2.47800000      -0.20904810       0.27286581       0.00756822
Fe      14.38886670      10.23479647      13.19859692       2.55300000      -0.73833964       0.16158818       0.15203810
Fe       8.32143230       8.71044754       8.63549423       2.64500000       0.26858282       0.06896376       0.03731889
Fe      15.51919972      11.70730201      11.46584839       2.24900000       0.76094031       0.02635541      -0.16539944
Fe      11.53894920      11.82370104      18.50450936       2.81300000       0.02340203      -0.07298049       0.17291900
Fe      12.14095253      17.49097702       9.20118176       2.72200000       0.24956961       0.12744218       0.07086487
Fe       8.43502253      18.42216528      11.59681313       2.82100000      -0.12596870      -0.00127851       0.18091075
Fe      10.12346931      14.31706908       7.27566146       2.29000000      -0.55329099      -0.15516106       0.14388807
Fe      14.48066517       7.61079235       9.79067500       2.56900000       0.06750255       0.22982606       0.30168206
Fe      14.76576945      16.96945232      10.17604914       2.80800000      -0.09840428       0.22536740       0.15253983
Fe       5.88625323      10.43707517      13.79429998       2.80200000      -0.32758290      -0.12919935      -0.23314159
Fe      12.57926849       8.76536081       8.92514722       2.34500000      -0.19013743       0.07968584      -0.15201333
Fe       9.55067139       7.12960010      10.48594258       2.21100000      -0.08050166      -0.25986524      -0.30308757
Fe      13.37825277      10.52725558      17.39193796       2.71600000      -0.24756555       0.06729457       0.33310931
Fe       6.32950969       9.51983203       9.94288939       2.60600000      -0.14520751       0.43049568      -0.42550983
Fe       6.75336029      10.84864017       8.02611373       2.85500000       0.31716697       0.05435382      -0.35810932
Fe      15.47287790      10.25453060       6.87184648       2.83800000       0.00752468       0.21401966       0.00080260
Fe      12.07339546      15.90774755       7.02969356       2.79900000      -0.26280573       0.29152475      -0.18957407
Fe       6.97643929       7.11856677      10.08779767       2.84900000      -0.10034861      -0.36132511       0.22280109
Fe      13.75714268      12.08119623       6.88881451       2.45900000      -0.36075708      -0.11665029       0.12582860
Fe       6.73432317       7.75804486      14.82359113       2.90200000      -0.00437190      -0.10817550       0.03707444
Fe       5.01211047      13.90901436      10.98525925       2.94100000      -0.29419557      -0.15897202       0.14200870
Fe       6.21764593      12.75392213      12.70111998       2.42400000       0.06304608       0.03834232      -0.13742896
Fe       8.68011106      12.65521297      11.53556368       2.27100000       0.02255642      -0.28975691       0.23389298
Fe      12.33068409      13.57750183       8.07401974       2.10900000      -0.18473306       0.28036138      -0.02739016
Fe      13.48137345      15.56569589      13.94193922       2.48300000       0.18348708      -0.22732209      -0.12014866
Fe       9.86223019      18.09431414      13.90867835       2.78600000      -0.14772756      -0.29567135      -0.03627507
Fe      10.33537228      12.71183737      13.67601308       2.18100000      -0.29562567       0.31346072      -0.22984038
Fe      14.15951982       7.63053179      12.16778289       2.61200000       0.14399321       0.10584492       0.37326523
Fe      12.79040195       9.96096982       6.81030075       2.41600000       0.36554244       0.46424358       0.27111950
Fe       6.15420498       8.57806380      12.22374359       2.78200000      -0.34049074      -0.10156589       0.02734332
Fe      11.97443657      13.84563180       5.73835326       2.73700000       0.07261415      -0.24081150      -0.19386937
Fe      10.86035843       5.21734940       9.76263910       2.85400000       0.06342155      -0.11820570       0.14416130
Fe      10.72223747       9.42128960      10.41382004       2.55200000       0.05991599      -0.53381039      -0.03406898
Fe       8.34656113      13.97156228       9.51418062       2.21600000       0.18342671       0.38691741      -0.43468348
Fe       9.52585337      15.64016858      17.46069481       2.89300000       0.01929077       0.12946107      -0.08605451
Fe      14.41633781      13.07455511      13.34365402       2.42700000      -0.40306925      -0.20970025      -0.04622933
Fe       6.54145084      12.40588916       9.89581015       2.50100000       0.14677903      -0.05522697       0.19181125
Fe       9.76476704      15.56335371       5.44761941       2.82900000       0.40915152       0.13689047       0.18858836
Fe      16.35404751       8.82420216       8.64813127       2.82200000       0.01515612       0.05829791       0.02481822
Fe      11.34816424      11.91667964      16.21147968       2.59600000      -0.07983698       0.01669881      -0.47337968
Fe      13.41750173      15.47764808       8.99049414       2.22200000       0.28475442       0.12046684       0.51888045
Fe       7.74511295      14.37693837      16.21222312       2.73500000      -0.11032486       0.08467786       0.32799076
Fe       6.27247262      14.99533755      13.82028800       2.95400000       0.04821214       0.11072522      -0.21703873
Fe       8.70670496      10.36886976       6.55829587       2.75100000      -0.26824411       0.25778215       0.32142074
Fe      10.35073632      13.02552784       9.33797259       1.96700000       0.36991689      -0.26378640      -0.06578668
Fe      10.65400120      19.40113664      12.10747954       2.85000000       0.06914218      -0.13012069      -0.23842968
Fe      12.02805820       7.31544670      10.88097007       2.41000000      -0.53040140       0.82155336       0.18042225
Fe      11.12557531       9.52960493      17.20282439       2.67800000      -0.17830658      -0.21472163       0.05164845
Fe      15.10032642      13.80379746      15.49304385       2.72200000      -0.06753629       0.08353623       0.02813307
Fe      10.55138320       9.60037803       7.90747946       2.41300000       0.18170764       0.12803225       0.43134857
Fe       8.34349568       8.88164459      11.14240165       2.20900000       0.27118186       0.41053537       0.01996246
Fe      12.37332260      13.87803267      10.36440659       1.92300000      -0.76331025      -0.67120781       0.10446155
Fe      12.46371801       9.80484181      15.22189412       2.24500000       0.37470783      -0.09728336      -0.17248609
Fe      10.03073434      14.59421371      11.54866640       2.43800000      -0.15425843      -0.23981367      -0.25571057
Fe       9.00209953      11.01224606       9.44941357       2.76200000      -0.19690964      -0.11678267       0.27863015
Fe      14.29613753      14.43715308       6.98637265       2.79300000       0.08127779       0.07380921      -0.17879054
Fe      16.04660823       8.77965831      13.66848580       2.80400000       0.46485769      -0.55353324      -0.11866588
Fe      16.03723740      12.59504808       7.65086136       2.77300000       0.20977365       0.09324012       0.09970522
Fe       6.44654024      12.53092421      15.13260946       2.76100000      -0.25484747       0.60975451      -0.02474782
Fe       8.40349699      12.57071164       7.55777345       2.39700000      -0.24678010       0.32869819      -0.31355163
Fe      12.76404627      18.42549022      11.31243792       2.77400000      -0.08374788       0.08156222       0.01384780
Fe       8.13177094      11.53473161      13.70884634       2.08200000       0.01117134      -0.28151990      -0.59457934
Fe      12.18895719      11.28876496       9.18167033       2.57200000      -0.11647033       0.29363117      -0.09644083
Fe      14.59848976      17.11616811      12.49796377       2.79300000       0.12288464      -0.12379275       0.09834766
Fe       8.95660585       8.50923598      16.20030997       2.79000000      -0.23603664      -0.42119899      -0.13241674
Fe       8.91360201      12.27002303      15.63477196       2.08400000      -0.21945660       0.15148043       0.65497774
Fe      10.52898550      17.05574881      11.66939518       2.43000000      -0.13358889       0.25859908      -0.73812221
Fe      11.93650171       7.79217314       6.56421832       2.80800000      -0.05889774      -0.16658387      -0.21109348
Fe       8.32662840      14.04499474      13.78901637       2.45300000       0.39646428      -0.23248804      -0.32512300
Fe      17.26668983      10.56465235      12.52935234       2.87500000      -0.18931291       0.13573641      -0.10457319
Fe      10.72314330      15.53436082      13.59435275       2.39400000       0.29954177      -0.09543048      -0.02349988
Fe       8.91277592      16.27196353      15.19024426       2.63500000      -0.37508383       0.03759240       0.20982956
Fe       7.97311438      15.50769914       7.70093321       2.58300000       0.30999576      -0.01954233      -0.19219688
Fe      12.15811562       6.54697955      13.28736755       2.71800000       0.22726078      -0.38125720      -0.09037078
Fe       9.81012918      12.61275655       5.27840063       2.83300000      -0.15030521       0.10616441      -0.13425775
Fe       5.00000000      11.06729284      11.34737941       2.92900000      -0.24955007       0.04516146       0.23363687
Fe      16.07116452      11.49280826      14.38859573       2.67500000       0.19545493       0.05481754       0.07435145
Fe       8.40442906       5.00000000      10.67718359       2.90000000      -0.07167285       0.10237648      -0.17289011
Fe      14.61960130      14.53177174      11.38883042       2.66900000       0.06221868       0.04039137      -0.12218799
Fe       9.13462158      10.77501075      17.42657460       2.68600000       0.51247978      -0.39087820       0.17180933
Fe      13.51026328      12.98768370      17.34502229       2.69500000      -0.02159406       0.38474846       0.03976290
Fe      13.77586934       7.90443318      14.54229665       2.57700000       0.03602950      -0.26330870      -0.30124081
Fe      10.06432373       7.88091145      12.74784123       2.36300000       0.07276329      -0.16089627       0.06944693
Fe      15.90113293      15.26279629      13.62244832       2.77100000      -0.20687758       0.35043818      -0.07631989
Fe      12.89265156       6.29346924       8.59280050       2.81400000      -0.00480476      -0.35047856       0.02614204
Fe      13.62575071      15.51444169      16.43779214       2.89300000       0.15397380      -0.00327457      -0.07682936
Fe      13.76777513      11.75392366      15.26728760       2.27100000       0.21521798      -0.05828482       0.01366026
Fe      11.11483074       7.75359068      15.16323092       2.67000000      -0.02464445       0.34880033      -0.11368009
Fe      10.91538482      11.79638407       7.08875454       2.43600000       0.08357029       0.25311394       0.28767562
Fe      16.76971903      13.29378336      12.74130907       2.73600000       0.27414624      -0.05783162      -0.08117735
Fe       6.50517565      16.90713756      11.28728009       2.88200000       0.19085483      -0.04871955      -0.05729037
Fe      11.43335537      16.33799913      15.65778109       2.74100000       0.10042270       0.16666534       0.21447745
Fe      16.82905682      13.48527450      10.31601741       2.76800000      -0.16616228       0.02968805      -0.12156385
Fe       7.55494381      17.69286713       8.84251919       2.92000000       0.02051103       0.03281115       0.20478963
Fe       7.37772077      10.29845271      15.72449006       2.64400000       0.09303685      -0.20553712       0.25947012
Fe      10.82092612      15.55278602       9.34830217       2.51400000      -0.11287949      -0.28204243       0.17951243
Fe       6.23660604      13.58081050       7.78263950       2.88700000       0.38906279      -0.18033816       0.01651016
Fe      10.70412390       9.77569979       5.46094776       2.77900000       0.05401261      -0.16116307      -0.29936997
Fe       9.59847839      13.20163077      17.77801679       2.67900000      -0.22119564       0.01094056       0.10125258
141
Lattice="23.608433239999997 0.0 0.0 0.0 22.71951567 0.0 0.0 0.0 23.350728609999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="8.56306111327702 -7.223116727576396 0.38724040737173604 -7.223116727576396 14.733862455874368 1.167763902974503 0.38724040737173604 1.167763902974503 20.78854616352963" energy=-1045.52334146 stress="-0.00022541023587004523 0.000190138132116726 -1.0193545323264776e-05 0.000190138132116726 -0.00038784768291633283 -3.073970082986746e-05 -1.0193545323264776e-05 -3.073970082986746e-05 -0.0005472285006644382" free_energy=-1045.9256187 "energy_our GAP"=-1050.420796967138 "binding_energy_our GAP"=-3.9690216481572804 "energy_GAP Dragoni"=-487867.5559934987 "binding_energy_GAP Dragoni"=0.7331571925510616 "energy_EAM Mendelev"=-496.106110999775 "binding_energy_EAM Mendelev"=-3.518483056735993 energy_Finnis-Sinclair=-513.8725469822916 binding_energy_Finnis-Sinclair=-3.644486148810579 pbc="T T T"
Fe      12.60819853      15.65382584      10.64974333       2.40900000       0.07749743      -0.94968390       0.06440225
Fe       7.26217492      15.59934844      10.59557398       2.92100000       0.03060112       0.34352759      -0.06198122
Fe      16.40394259      10.34433903      16.00007605       2.81100000       0.03091131      -0.16074294       0.27483388
Fe      14.86179160      15.31408035      11.95836491       2.19000000       0.22103620       0.52126175       0.15300385
Fe      16.58190412       5.90186404      12.07490786       2.88800000      -0.10612448      -0.11857768      -0.18654203
Fe      11.03526834       6.87225048      14.60889990       2.31100000      -0.22354382       0.43076796       0.07025465
Fe      13.49846900       8.90555419       5.87219384       2.97600000       0.42386072       0.16036161      -0.17070882
Fe      12.75497239       5.00000000       8.94381035       2.85500000       0.11997332       0.26977472      -0.16869286
Fe      10.11429675       5.81867211      12.47744890       2.69600000       0.11572381      -0.27827518       0.04155234
Fe      17.98340992       8.07946066      11.73155769       2.85900000       0.17887474      -0.14900806      -0.16022634
Fe      11.69623559      12.67999002      16.00705228       2.54200000       0.06904268       0.02658947      -0.30533124
Fe      10.76434714      11.63289330      13.59903511       2.39400000      -0.06548661       0.23140696      -0.15969170
Fe       8.74977795       9.59126076       9.24893698       2.59400000       0.23028162       0.25260849       0.71566622
Fe       5.85898433      13.30535382      10.80886903       2.67800000      -0.13702384       0.17644401      -0.07361851
Fe      15.06155528      14.74953464       7.25183084       2.79200000      -0.09526793      -0.09547817       0.20400346
Fe      14.52201564      11.95312287      15.77323222       2.45200000      -0.20536715       0.35059916       0.04509740
Fe      14.77694421       5.34070869      10.13937743       2.82200000       0.18285295      -0.37438976      -0.10875588
Fe       8.63080655      10.42537712      13.82786450       2.64000000       0.16554638       0.17872890       0.08010785
Fe      12.86418476      14.86032573      13.01807069       2.29600000       0.40939431       0.02107342       0.44859458
Fe      10.46902363       8.83995771       7.22736488       2.72500000      -0.21558800       0.36383233      -0.38874865
Fe      13.59901260      16.50942743       8.43151447       2.78600000       0.12541153       0.28807698      -0.14687455
Fe       9.05437462      12.50316178      15.57144650       2.36700000       0.51999421       0.05219762      -0.31038917
Fe      15.84505025       8.77629555       7.39044440       2.66200000      -0.21161282      -0.45784534      -0.06956189
Fe       8.56827978       5.42341241      10.55806461       2.84500000      -0.14673498      -0.09340944      -0.10159194
Fe      10.35008245      10.53875578      15.73735014       2.31500000      -0.36916777      -0.07569113       0.63858263
Fe      14.87627735      17.22810669      10.41565652       2.75000000      -0.12211007       0.23910809      -0.05097329
Fe      14.27137274       6.37170923      12.14941377       2.15100000      -0.41048975       0.00911329       0.28480876
Fe      10.03740781      16.50936339      15.00438506       2.90700000      -0.04632986      -0.08520662       0.13920675
Fe      13.47481298       8.13091707      14.13213359       2.61700000       0.15316204      -0.18174502      -0.10309599
Fe      16.95017147      14.66882730      13.19855351       2.84000000       0.32596260      -0.11686051       0.28088246
Fe       7.67811388       8.83023491       7.38823683       2.82400000      -0.03971440      -0.09950718      -0.27985979
Fe      12.31466608      10.94614860      17.51601668       2.76600000       0.10447421       0.03406417       0.01842462
Fe      13.48000283      13.44220452      11.05996393       2.27800000      -0.34270244      -0.03589548       0.00570476
Fe       7.16857252       8.16069714      14.26131118       2.75000000      -0.37855769       0.42232994       0.02852317
Fe      11.49263173      13.43106530      18.35072861       2.82700000       0.15685518       0.00058255       0.01833422
Fe      11.78004874      11.79453442      11.28577329       2.31500000       0.43382028       0.08618374      -0.18059382
Fe       8.70839460       6.17748095      14.49139908       2.88800000      -0.10878737      -0.30403142       0.28802914
Fe      14.47279234       6.98871284       8.21335856       2.74100000      -0.24361786      -0.32472157      -0.33219523
Fe      13.15721774       7.24733144      10.03581891       2.41200000       0.08607701      -0.08867679       0.07189474
Fe       7.82039632      10.40902281      16.11395860       2.94500000       0.14045633      -0.21293995      -0.43342986
Fe      12.01077497      17.71951567      10.34194816       2.92900000      -0.15581479       0.32715423      -0.03746658
Fe      10.45222494       9.67432857      11.60536929       2.21100000       0.36432626      -0.30239106       0.04191948
Fe       8.56511561      13.19547939       6.69163785       2.80000000      -0.12509335       0.16462723      -0.40256136
Fe      12.52810400       8.56387635      18.22275565       2.87200000       0.05105373      -0.22298482       0.29160425
Fe      10.85412736      14.41594666      14.47945014       2.60500000       0.11317741      -0.42250403      -0.10877176
Fe       9.31100699       8.11773988      13.21634457       2.16300000       0.16352375      -0.32875806       0.02853501
Fe      16.01853633       7.91170033      13.06841433       2.26500000      -0.32151832      -0.15731841       0.32653830
Fe      15.97760423      13.41814294      11.17458436       2.20400000       0.06987106      -0.43551729      -0.20429775
Fe      10.11709761      15.09171652       6.46955319       2.82000000      -0.06849005       0.12353435      -0.31943524
Fe      17.07310529      11.81983912      12.56244425       2.41000000      -0.31083234       0.19584343      -0.18075455
Fe       9.02901072      14.73442840       8.64874539       2.59000000       0.01146030       0.41090633      -0.14980260
Fe      17.50163435       9.15886989       9.45748506       2.81900000       0.13122083      -0.12428917      -0.28100515
Fe       6.16060324       9.46552815       9.35955376       2.72600000      -0.07580085      -0.21188937       0.07805592
Fe      16.26154538       9.74249480      11.54497345       2.37500000       0.17928053       0.17732753       0.25815890
Fe      11.18723375      12.84916611       5.33642749       2.93500000       0.12925842      -0.15243198       0.03651574
Fe       9.41751119      11.56578303      11.29435681       2.19900000      -0.25311863       0.85520142      -0.17867381
Fe      15.05555902      10.41937806      13.87936395       2.72300000      -0.06021771      -0.13990462      -0.26094604
Fe       8.95288540      13.11072218      13.27087761       2.26500000      -0.06722279       0.05388010       0.23968854
Fe      14.52318502      11.42349640      11.40800074       2.55600000       0.10857954      -0.55416735      -0.00865093
Fe       7.63274978       9.37768888      11.70636570       2.60600000       0.54687877       0.31277530      -0.20990578
Fe      18.60843324      10.37141895      11.30570988       2.86700000      -0.05524933       0.16483018       0.29316992
Fe      16.25335774      17.14418526      12.47674796       2.88200000      -0.10978999      -0.01572846       0.25935204
Fe      10.73950987       6.89540530      17.00521862       2.92100000      -0.02563168      -0.14824650       0.17501285
Fe      11.90953430      10.85843576       6.72003052       2.53400000       0.24404372      -0.00336610      -0.44090085
Fe      11.15560773       9.19327253      13.90043908       1.87000000      -0.66918616       0.27939940       0.42245973
Fe       7.19564124       7.42482514       9.95514041       2.68000000      -0.30055221       0.18938586      -0.47078207
Fe      12.83819712      10.19843396      12.74196785       1.73100000      -0.66232800       0.00239700      -0.64758221
Fe      13.72451876      13.31436528      17.51418094       2.88200000      -0.31145846       0.02585118      -0.05328492
Fe       8.43660453      13.77717889      10.87559201       2.45900000       0.40310499      -0.80230215       0.24655555
Fe      11.83270614       6.88284141       7.76444872       2.78800000       0.22700440      -0.34830785      -0.15861272
Fe       9.41068069      10.99478340       6.86429910       2.68400000       0.38719840      -0.48369622      -0.12146955
Fe       8.13836879      14.67439889      14.92227383       2.78800000       0.09758464       0.42384243       0.57448092
Fe       7.55038849       6.72996418      12.34509097       2.64100000      -0.18222277      -0.23990569      -0.07515237
Fe       9.34507158       7.66862699      10.95102528       2.22500000      -0.20144996      -0.22483042      -0.36016525
Fe      13.81480319      11.19275819       5.00000000       2.86200000      -0.33077985       0.07629133      -0.04028898
Fe      11.22817230      16.56530045      12.63660273       2.61900000      -0.48385399      -0.03001474      -0.02088620
Fe      14.09923939       9.52518796      16.51321422       2.63300000       0.41988176      -0.15577011       0.05100709
Fe      13.32208632       6.91690604      16.17397176       2.87200000       0.03728919      -0.30705275      -0.26135077
Fe      13.39062871      12.92588299       6.64664382       2.36700000       0.19836060      -0.41646296      -0.16941627
Fe      10.84983864      10.72295394       8.99433160       2.38800000       0.08535045       0.22814363       0.29065174
Fe      17.05566215      15.64141808      10.73624801       2.70700000       0.11001633       0.09844894       0.16651996
Fe      16.88671673      12.33970516      14.79241597       2.70100000       0.26163982      -0.05816929       0.08221521
Fe      14.96213589      15.92386390      14.30699225       2.75000000       0.00048713      -0.16465026      -0.36001981
Fe      13.56971752      17.27661474      12.49661507       2.79600000       0.07062195       0.14743531       0.04178737
Fe      14.99177119       9.68382757       9.39963711       2.56200000      -0.02952616       0.44411253       0.67258756
Fe      16.28395835      16.49231457       8.56812078       2.88800000      -0.01398162      -0.06501523      -0.28358370
Fe      12.02021212      15.22806384      16.72351195       2.81600000       0.10171991       0.18685619       0.10806722
Fe      10.89777169      13.56330432       9.84724030       2.39900000       0.36278063      -0.29821711       0.21282220
Fe      12.88946717      12.50418737      13.53263548       2.31900000       0.01122238       0.46272358      -0.10407024
Fe       9.18200324       8.33415350      15.71703799       2.65800000       0.56699221       0.52668693      -0.33101233
Fe       6.83240111      14.32451667      12.82336322       2.71800000      -0.23032147       0.20318646      -0.03849861
Fe      12.32797227       5.18806813      11.41012357       2.76500000       0.29950554      -0.47187854      -0.16894534
Fe      11.04579642       8.36933153       9.52403789       2.14100000      -0.44197927       0.00607019       0.05809521
Fe      17.39004386       9.76053785      13.82713982       2.80200000       0.34545008       0.08031051       0.16829946
Fe       6.84175133      12.45396153      14.56499695       2.71200000       0.11582307      -0.21160966       0.43641573
Fe      12.68169479       9.73353517      10.36445466       2.04900000       0.18671581       0.05976212       0.75309246
Fe      15.08902975      12.53803513       8.82006983       2.48600000      -0.00415110       0.14486753       0.19641109
Fe      15.93480738      10.23970610       5.46451163       2.86800000      -0.15825861      -0.03061675       0.11333200
Fe      11.26304737      15.75190878       8.54683517       2.57800000      -0.25962234       0.15442336      -0.01547928
Fe      10.95938647      13.15934147       7.52481366       2.35900000       0.22427281      -0.26513963       0.48016611
Fe       9.85880659      14.39411582      16.76451045       2.77900000      -0.36061841      -0.14341454       0.34479165
Fe       5.28557501      10.70124524      11.35492551       2.68800000      -0.01863262      -0.01081019      -0.10893054
Fe       7.29442535      11.40830170      10.13059155       2.19700000      -0.33184587       0.22166890      -0.66352461
Fe      10.22512940       9.26460202      17.85504323       2.86100000      -0.15633631      -0.03380662       0.11187197
Fe      12.97547137       8.99791965       8.08508665       2.31200000      -0.20810037       0.35568121       0.01562896
Fe       9.96245662      11.75349070      17.74601883       2.77200000      -0.28538218       0.22954572      -0.03798551
Fe       7.14455489      11.21071311       7.72171378       2.67200000      -0.01280515      -0.23601897      -0.18551674
Fe       5.12382103      11.75505830       9.08788369       2.88500000      -0.06208336       0.00670498      -0.14279148
Fe      14.41202879      10.75868090       7.27930598       2.27600000      -0.12427009       0.05244824      -0.42559707
Fe      15.82725230      14.11267315      15.88498312       2.88300000      -0.17747957       0.09769650      -0.25902703
Fe      12.55858917      15.14241307       6.57877621       2.78500000      -0.08727226       0.00053965      -0.67703658
Fe      13.01470951      14.02845893       8.67330320       2.28400000      -0.29973103       0.37343517       0.19887644
Fe      15.06741674      13.30504486      13.49946567       2.53700000      -0.04166543      -0.18982447      -0.21008374
Fe      10.83152357      13.99827715      12.07795467       2.41300000       0.35989161      -0.47296302       0.03924138
Fe      14.15169069       8.67798352      11.80428005       1.94700000       0.36672320       0.57077987      -0.43043144
Fe      15.83140350      12.53124089       6.38200455       2.83700000      -0.02574657       0.04775040      -0.19669991
Fe      18.32154047      13.54871533      11.36206444       2.91100000      -0.15641743      -0.22310895      -0.16848656
Fe      16.95451825      11.58690648      10.02799022       2.43100000       0.25287502      -0.27744046       0.34865822
Fe       9.97816132      15.88242407      10.64663620       2.64200000      -0.03180827       0.19582354      -0.22530589
Fe      10.76861854       6.02257796       9.87655424       2.42900000       0.42567627      -0.25580937       0.29522837
Fe       7.22641196      11.88320485      12.30933227       2.19800000      -0.40862093      -0.00047526       0.46741960
Fe       9.00959656      15.55933856      12.86068820       2.65800000      -0.13999732       0.13477918      -0.36370617
Fe      17.07583756      13.89539403       8.94194647       2.91800000       0.17898610      -0.02675441      -0.38015337
Fe       9.14747586       7.18541249       8.46938719       2.74800000      -0.14591095      -0.38263930      -0.00357653
Fe       5.64389862       8.26059624      11.76244130       2.82500000      -0.17485218      -0.01203030       0.25454239
Fe       6.96042461      13.47952648       8.62736182       2.74400000      -0.41296656       0.24568378       0.19132153
Fe      12.59060973       5.49335750      13.84840815       2.82500000       0.44124252      -0.18480059      -0.25565049
Fe      12.70488768      10.65616319      15.00510024       2.01000000      -0.00110634      -0.29028991       0.03590496
Fe       5.00000000      12.57423809      12.95504089       2.86500000      -0.09905529      -0.07627879       0.22402700
Fe      11.81261053       7.59780650      12.09613314       2.73700000       0.03066680      -0.01113399      -0.00379159
Fe      14.93671902       6.03461139      14.33616892       2.81300000       0.03977314      -0.12361700       0.53516116
Fe      15.62924370       8.13841309      15.37922657       2.74400000       0.49282614       0.09535392       0.07104617
Fe      13.52202214      14.21896840      15.24703540       2.25300000      -0.23779820       0.23462562       0.31015948
Fe      14.93755463      14.88689401       9.65358019       2.20100000      -0.01555508       0.42742144      -0.22609297
Fe      12.52085790      16.55833324      14.70173105       2.76300000      -0.05892147      -0.02763403       0.43381332
Fe       6.11752661      10.18969119      13.65342376       2.75400000      -0.18139921       0.08761851       0.03348281
Fe      15.87421869       7.52705138      10.33062457       2.64700000      -0.10833578      -0.02113795       0.10266530
Fe      16.89056982      10.86764461       7.79480289       2.73600000       0.14921670       0.35786628      -0.21090166
Fe      11.83612903       8.70441482      16.08417860       2.01100000      -0.05600040       0.13725338       0.15669589
Fe       9.06998832      12.26375013       8.89357686       2.26700000      -0.02503089      -0.03574010       0.14317117
Fe      12.92136482      11.66865327       8.99345542       2.25700000       0.15704023       0.17396736       0.14279262
142
Lattice="22.686109960000003 0.0 0.0 0.0 23.497923279999995 0.0 0.0 0.0 22.82013353" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="8.618373055338692 0.04058863913290793 1.9213234636820884 0.04058863913290793 0.3141822679300656 -0.9141748668696826 1.9213234636820884 -0.9141748668696826 9.82341322577518" energy=-1052.19352318 stress="-0.00022476626816598223 -1.0585474647315488e-06 -5.010791504366957e-05 -1.0585474647315488e-06 -8.19384069744129e-06 2.3841584943941284e-05 -5.010791504366957e-05 2.3841584943941284e-05 -0.00025619358981473914" free_energy=-1052.5832539 "energy_our GAP"=-1056.8175171070104 "binding_energy_our GAP"=-3.961605642900807 "energy_GAP Dragoni"=-491326.8106587868 "binding_energy_GAP Dragoni"=0.7387834131027375 "energy_EAM Mendelev"=-498.6913489196954 "binding_energy_EAM Mendelev"=-3.5119109078851785 energy_Finnis-Sinclair=-516.0307267372789 binding_energy_Finnis-Sinclair=-3.6340192023752036 pbc="T T T"
Fe      10.39278004      13.16549881       9.44436889       1.71500000      -0.14998647      -0.90611448       0.46622099
Fe      14.37792568      13.24659471      11.05829767       2.43800000      -0.08427349       0.18695217       0.29950994
Fe      17.12431080      11.24952585       7.79034245       2.80900000       0.36349296       0.00602356      -0.03465637
Fe       7.13012499       6.01694627       9.80114965       2.85000000      -0.34539775      -0.02601507      -0.31011647
Fe       9.15493440      10.45459490       8.10224730       2.57000000       0.42715606       0.02929157       0.29954242
Fe      10.31473736      16.03161773      12.22858122       2.21200000      -0.16071029       0.35159624       0.08332140
Fe       5.16463545      10.29507170       8.85603268       2.88200000      -0.09162142       0.36824503      -0.09829248
Fe      11.25614583       9.18355238       7.57209537       2.50900000      -0.17628345       0.23059812       0.25324711
Fe       7.57256852       6.58072314       7.20566618       2.93000000      -0.19530606      -0.24238004      -0.24611502
Fe      14.14266096       9.02383539       6.90100336       2.75500000      -0.32896311      -0.46940317      -0.30355158
Fe      12.66923815      12.96467141      15.32552671       2.39000000      -0.08440382      -0.29880165      -0.90896645
Fe       6.55225872      11.45158211      15.99434824       2.88000000      -0.13450591       0.18043811      -0.05875613
Fe       9.75985992       8.59582713      15.87162735       2.58900000       0.05806194      -0.31737423      -0.11688329
Fe      10.29815269       6.79405802       7.03436546       2.73700000       0.16979287       0.14012119      -0.09165619
Fe       7.84014462      11.20303163       6.07454895       2.75600000      -0.12569564      -0.11043728      -0.39331910
Fe       7.35893820      13.99513472       6.98415485       2.74600000      -0.45795280      -0.13456990      -0.07705746
Fe      14.44962656       8.13819565      14.76933931       2.66400000      -0.18431784       0.13304563       0.27455766
Fe      16.71521414      12.36453390      13.85918231       2.79800000       0.11570109      -0.08397749      -0.03121705
Fe      12.61429538       6.48963648      14.69754893       2.72000000      -0.12151678      -0.21138438       0.25115393
Fe      10.87939667      12.43217445      17.31348784       2.83100000       0.36802939       0.20657896       0.11859235
Fe      11.77506260       8.47492948       5.49884518       2.85700000      -0.18370622       0.02138383      -0.09779800
Fe      13.80720057       9.65075786      12.92499988       2.43200000      -0.39373313      -0.13682347      -0.47847771
Fe      11.07037448       5.00000000      10.74066041       2.73800000      -0.21335417       0.02595312      -0.30812443
Fe       8.60157869       7.88392035       8.59315906       2.47700000       0.83773410       0.67023585       0.91395366
Fe      10.69709198      18.49792328       9.22316735       2.86900000       0.09218580      -0.00501028      -0.16178203
Fe      12.48557527      16.55851460      13.08908574       2.37200000      -0.10151449      -0.25545614      -0.05816055
Fe      13.45063768      14.33768188      12.97038593       2.40800000      -0.37678856      -0.22906603       0.37390504
Fe      10.52503017      16.82402426       7.52450395       2.76200000      -0.09642712      -0.04152200      -0.27862532
Fe      13.19795655      13.88615040      17.23046322       2.87300000       0.00281041       0.11252733       0.23623007
Fe      13.54114723      10.56916119      15.02675572       2.05300000       0.08948830      -0.53188480       0.21163949
Fe      15.01628804       7.28799884       8.84167614       2.86100000       0.29289319      -0.11031498      -0.25185409
Fe      11.35519253      11.75436071       7.66597533       2.15500000       0.07583954       0.61271547      -0.01892755
Fe       9.19457161       8.85659942       6.21838948       2.73500000      -0.37623061      -0.28385681       0.08091877
Fe      15.83036831      14.16821687       7.65750627       2.91700000      -0.04975598      -0.45879592       0.01087232
Fe       9.31285018      17.96811538      11.15961096       2.68000000      -0.10892573       0.18976717      -0.27691388
Fe       9.69541060      10.24321445      14.09318982       2.09200000       0.15508803       0.19190259       0.00760649
Fe      14.44559939      12.14383764      13.31452249       2.59100000      -0.03807486       0.16519738       0.07590800
Fe      15.37387995      12.25721532       9.12250885       2.56000000      -0.03175090       0.39173264       0.05195398
Fe      12.22289522      14.88764631      10.83688837       2.61100000      -0.26589919      -0.28992795       0.11408657
Fe      16.16069482      14.75807225      10.18452067       2.69000000       0.11661592      -0.32649158      -0.24764524
Fe      15.85115904      14.40500490      12.76004609       2.61400000      -0.01062346       0.22642549      -0.21326890
Fe      12.68430177      16.70357590       8.84463968       2.64700000      -0.11292984      -0.01444540      -0.04362609
Fe      15.42866053       6.35318285      11.19485656       2.90600000       0.29379076      -0.06840493      -0.12170728
Fe      11.45170211      13.13717686       5.72333380       2.81500000      -0.18584599       0.13588014      -0.20628287
Fe       5.30041732       7.13918359      11.32410528       2.87400000       0.00499131      -0.09238934       0.15466404
Fe      12.29528882       8.62637410      11.19398294       2.03600000      -0.01199553       0.08570642       0.08909660
Fe      10.22073935      10.96424961       5.69104100       2.62000000       0.13776349      -0.23369343      -0.04773751
Fe       7.36811049      13.12469352      12.17863642       2.43600000       0.38042975       0.02209186       0.05192165
Fe      17.68610996      13.20518623       9.05246739       2.83900000      -0.18729483       0.06597577       0.12848488
Fe      14.80797321      14.25171817      15.00948063       2.69700000       0.16532937      -0.21501362       0.13565959
Fe       8.02103457      15.78757159      15.39231365       2.80400000      -0.37676474       0.28741391       0.19955611
Fe      11.25971505       6.97833531      16.66637395       2.82700000      -0.24000974       0.00646146       0.09788057
Fe      13.53181138      10.83713191      10.78481641       2.39100000      -0.60708388      -0.34683822       0.00614136
Fe       6.58836216      17.24908092      10.80902779       2.89300000      -0.14109284       0.12814929       0.01265521
Fe      16.02983353       8.21721742      12.81319808       2.74600000       0.29917221       0.15068570      -0.06686377
Fe      13.09005137       8.65967953       9.05710601       2.02000000       0.32456948       0.30157098       0.11851509
Fe       9.60782151      13.97385696      11.30652880       1.32700000       0.75939225       0.10581469       0.02211997
Fe      15.69623765      10.68901810      11.61946535       2.42700000       0.34654884      -0.12165696      -0.01810830
Fe      11.14778236       6.98750761      12.28503539       2.50200000       0.00514554      -0.53848827      -0.25871068
Fe      13.41396181      10.84392664       8.31381886       2.12000000       0.03229794      -0.19610616      -0.46139547
Fe      12.78497107       7.02920043       7.36539703       2.69900000      -0.03400707      -0.14371532       0.13325672
Fe      11.73865011       8.61893124      14.11714847       2.68100000      -0.02667757       0.15544196      -0.22209731
Fe       5.79056740      14.60693140      10.91307136       2.64200000      -0.23378250       0.22004437      -0.02859468
Fe      13.08224373      11.28307035      17.28339605       2.80000000       0.17664782       0.01600088       0.33512466
Fe       8.07482327      15.64397520      11.11512840       2.33300000       0.23696580      -0.23266741      -0.00922747
Fe      13.16874519       6.35077310      10.24778056       2.65700000      -0.20104001       0.20631330       0.12469555
Fe      15.12796449      12.08053412      15.91667845       2.73400000       0.13805533       0.23334586       0.05319123
Fe       5.40251601      13.48873437       8.81884685       2.86000000      -0.11053798      -0.27305621      -0.19632767
Fe      15.13090300      16.52252850       8.90370095       2.85200000       0.20336595       0.27901314      -0.36452587
Fe       7.89791618      10.31095424      12.27085976       2.57900000       0.35245696      -0.09454966      -0.28871309
Fe       8.96746924      11.02494990      16.48424341       2.70800000       0.00438260      -0.22999311       0.04902650
Fe      14.61443715       8.57392170      10.87991098       2.18300000       0.30528891      -0.25066856      -0.14504801
Fe      14.32209290      16.03463638      11.18464193       2.66000000      -0.22461487      -0.04766919       0.02387342
Fe       9.30666853      12.82910866       7.34105341       2.29100000       0.08800826      -0.08578513      -0.07830924
Fe      11.28432816      10.50914389       9.71817705       2.48200000       0.21254340       0.22922727       0.05423864
Fe       6.55377091      15.37619660      13.09893186       2.78200000      -0.35940447      -0.01656519      -0.06717966
Fe       7.67557050      13.56196629       9.71936917       2.39500000       0.33219205      -0.38450581      -0.38615601
Fe       9.03217855       8.07513186      13.08692502       2.58100000       0.14641170       0.28744992       0.00268806
Fe       9.38754307       5.38757279       8.72625098       2.77700000      -0.06099183      -0.21741806      -0.15117439
Fe       7.39129592       9.88902521       9.66995936       2.23300000      -0.21933220       0.51080215       0.11087160
Fe       7.61662407       9.53392564      14.97171754       2.47100000      -0.19963257       0.10253430      -0.26811938
Fe      11.19551480      14.26746258      13.52818330       2.47800000       0.15761047      -0.41843865      -0.41378789
Fe       8.89548998      13.08305804       5.00000000       2.86700000       0.20764657       0.03506061       0.10660201
Fe      17.68477564      10.16076731      12.63107761       2.90300000       0.07894600      -0.04517731      -0.15045114
Fe      10.31108433      16.44980120      14.63655011       2.69700000       0.19732952      -0.08877182      -0.06983104
Fe       5.00000000      13.10938299      12.59295205       2.83800000      -0.20537611       0.09580307       0.08412907
Fe      12.69338547       8.75107969      16.39907953       2.50000000       0.28059453      -0.01822549       0.31531187
Fe      16.92418694       8.47894596      10.48374306       2.88300000       0.07344858       0.10865982       0.34332515
Fe      12.66612688       5.11691302      12.58525491       2.90800000      -0.30328104      -0.10585785      -0.28087911
Fe       5.96056571      11.05203094      13.43246112       2.71000000      -0.45543125       0.14153068       0.02012961
Fe       6.04386220      11.88087689      10.68854482       2.58300000       0.22195258      -0.03352622      -0.15016672
Fe      17.58177332      10.81510108      10.08340640       2.73000000      -0.01644549       0.11786836      -0.14615919
Fe       7.33743533       6.28775994      12.52591105       2.71600000      -0.26662516      -0.13653539       0.14887561
Fe       9.69913553      12.23924792      12.66769153       1.78800000       0.38159757      -0.48818969      -0.31224894
Fe       6.63076753      15.64647515       8.83096077       2.68600000       0.10649062       0.13963632      -0.02329103
Fe       9.86843942      14.96088225       6.12378156       2.67400000      -0.32689450      -0.07521681      -0.19623689
Fe       8.93050681      11.51840723      10.44790107       2.50300000       0.42154585       0.51168556      -0.07470999
Fe       9.05227316      14.98441822       8.46427717       2.24700000      -0.37269144       0.13507069      -0.11432908
Fe       9.49454564       5.17274183      12.69603642       2.83500000       0.29143322       0.02734553      -0.00165837
Fe      13.57087923      13.04813113       7.04640822       2.55400000      -0.17123706       0.12244276       0.38690088
Fe      11.54800862      14.47719338       7.95209541       2.42200000      -0.10778616      -0.04366578      -0.10100495
Fe      12.67103792      10.77300558       5.91844784       2.73100000       0.23097842      -0.05560294      -0.36613922
Fe      12.73873787      12.75751834       9.38840742       1.63900000      -0.31048552      -0.27753976      -0.24640801
Fe      10.73378455      18.28752356      13.05552195       2.85300000      -0.08419857       0.01023814       0.11444721
Fe      13.05943039      15.53057539       6.65928966       2.98800000       0.29683831      -0.01616894       0.35996015
Fe      14.75564389      16.35235770      13.61997637       2.84100000       0.12575652       0.18106996       0.40017038
Fe      10.16455051       6.46347248      14.55854907       2.60800000       0.30060085       0.18922349       0.09629098
Fe      11.30550154      10.62952419      15.72896720       2.13900000       0.25218453       0.04345833       0.13601427
Fe      10.43163867      16.11840491       9.85124480       2.36700000      -0.06294156       0.01400517       0.16099952
Fe       8.78050089      14.46869703      13.75228965       2.51400000       0.17219241      -0.34721838      -0.53127780
Fe       8.03675957      11.93445387      14.23053943       2.08900000      -0.21187674      -0.10153475       0.47271985
Fe      11.05221219       7.27853114       9.36950187       2.50000000      -0.14261233       0.23493470       0.36717626
Fe      10.82608058      10.00758150      12.13383804       2.09300000      -0.07846566       1.09219325       0.01848797
Fe      12.66879519      15.48342231      15.20643220       2.73500000       0.34243415      -0.07434952       0.08813810
Fe      10.56108250      14.55436567      16.11637943       2.67600000       0.03343537       0.38025911      -0.03785099
Fe       6.34139382      13.49870501      14.60229427       2.70100000      -0.02487723       0.45463600       0.11187030
Fe      12.04388136      17.56087926      10.98600520       2.73200000      -0.19653978       0.04622853       0.31415332
Fe      11.84162517       5.14520312       8.46309713       2.84200000      -0.11957520      -0.01653719      -0.00519845
Fe       7.81205224       7.08361564      14.86054000       2.87300000       0.02023140      -0.02160315       0.19312012
Fe      10.91734759       9.72206250      17.82013353       2.95700000      -0.12794622       0.05337586       0.01545662
Fe       8.40670115      17.32050828       8.97196462       2.69400000       0.16552198       0.13399426       0.21488942
Fe       8.32466879      17.08226809      13.21314644       2.81600000       0.07129406       0.01018213       0.13544005
Fe       6.33490654       8.55589092      13.28047842       2.75200000      -0.05884869      -0.62497498      -0.14517386
Fe      15.04379912       9.71135623      16.62986541       2.86600000      -0.05137717       0.02064797       0.19703433
Fe       9.16510096       6.53921440      10.77790765       2.22300000       0.33403327      -0.18889692       0.68691906
Fe      11.78480154      12.49949614      11.44650599       2.38700000      -0.34145825       0.09413388       0.27525717
Fe      13.91531190      14.60227182       8.98700918       2.10200000       0.52246479       0.46873625      -0.26324177
Fe       5.45402551       9.60648898      11.22756251       2.71400000      -0.13492770      -0.19383367       0.19638931
Fe       6.96709543       9.24405084       7.31443966       2.74300000      -0.08086609       0.18450514      -0.33211479
Fe       9.63309633       8.99704137      10.53158989       2.31200000      -0.34666036      -0.03245904      -0.29832800
Fe      15.83432597      10.14372599      14.28086583       2.53700000       0.27026164       0.33896922      -0.14833512
Fe      16.84830385      12.73199073      11.34977259       2.60700000       0.19522001      -0.12033456       0.23722614
Fe      15.07020860      11.26786040       6.65194727       2.74200000       0.23576078       0.21265693      -0.16843127
Fe      13.74302793       7.16197822      12.66126472       2.26700000      -0.35874433       0.00444547       0.09609257
Fe      10.24439057      12.58088173      14.92416270       2.16300000      -0.36473538      -0.16475753       0.20175293
Fe      12.02607140      11.50927180      13.49516456       2.25500000      -0.26632576      -0.21400600       0.04844367
Fe       7.45628667       8.14250283      11.10712719       2.16900000      -0.04939161      -0.38495261      -0.09418532
Fe      15.54487730       9.76733559       8.91809809       2.55500000      -0.11297638       0.14882366       0.13029398
Fe       8.32891028      13.45129409      16.15669224       2.77700000      -0.14866794      -0.10672624       0.27444056
Fe       7.98002521      16.35781193       6.76143630       2.85900000       0.08199561       0.22413450       0.09694773
Fe       5.94924030       7.99474041       9.14335126       2.66300000      -0.04771111      -0.16162937      -0.12477042
Fe       6.99868853      11.78708675       8.19638770       2.37700000       0.18829651      -0.11664202       0.21599155
143
Lattice="23.008637370000006 0.0 0.0 0.0 23.3255888 0.0 0.0 0.0 22.765229709999996" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="16.498884981036685 -1.3022861746655718 -3.661640776873252 -1.3022861746655718 7.564657359427936 3.754309162655046 -3.661640776873252 3.754309162655046 17.891984794792208" energy=-1059.42236617 stress="-0.00043462070970196997 3.430538137084768e-05 9.645651296723753e-05 3.430538137084768e-05 -0.0001992714510093044 -9.88976233599526e-05 9.645651296723753e-05 -9.88976233599526e-05 -0.00047131834293209535" free_energy=-1059.81871409 "energy_our GAP"=-1064.9799850033792 "binding_energy_our GAP"=-3.9666412444066346 "energy_GAP Dragoni"=-494787.5524888804 "binding_energy_GAP Dragoni"=0.7339311913697202 "energy_EAM Mendelev"=-501.735651874296 "binding_energy_EAM Mendelev"=-3.5086409221978743 energy_Finnis-Sinclair=-519.1798387739772 binding_energy_Finnis-Sinclair=-3.6306282431746655 pbc="T T T"
Fe       5.77184752       8.10226655      10.56770608       2.83800000       0.00243188       0.01214843       0.00689647
Fe      11.42146754      10.63517547       9.64500216       1.49800000      -0.33538029       0.31768295      -0.72058052
Fe      11.74678327      16.34559357       8.32174729       2.18400000      -0.29854792       0.26928414      -0.34112152
Fe      15.43957280      15.62889179      11.74458530       2.75400000       0.16110614       0.17257901       0.10578358
Fe       6.67196752       9.22849265       8.63564819       2.62500000      -0.02471941      -0.27470344       0.10227647
Fe      10.76058616       9.21381085      11.62752604       2.62700000       0.14476942       0.03822972      -0.10874262
Fe      15.78155205      13.35751952      11.40834888       2.16800000      -0.09439078       0.13574592      -0.20972799
Fe       9.53027428      11.32549615      11.12230014       2.34100000      -0.12370115       0.18845838      -0.56010936
Fe       6.50882154      12.75069917      16.11845698       2.88200000       0.07466967      -0.07482193       0.20056817
Fe      12.21517981      14.78046864      13.77826408       2.13100000      -0.24167951       0.33210648       0.50850354
Fe      15.74557743      11.06417798      10.85931634       2.15900000       0.05046416       0.23411319       0.23385553
Fe       8.27061520       9.94259852      13.39778430       2.53400000       0.30271465       0.02010906       0.38619701
Fe       8.34574894      14.35633432      15.40363001       2.82400000      -0.07877095       0.32105761      -0.02400951
Fe      11.61382448       8.70009617      16.41254658       2.79900000      -0.17534503       0.00633298       0.11524418
Fe       7.88465464      10.79772108       7.15943198       2.43000000       0.26259125      -0.31712805      -0.01181412
Fe      12.54105776       7.78208981       7.00925844       2.61600000       0.02038229      -0.12992271      -0.36560654
Fe      10.63971983       9.88074519       7.05154692       2.53000000      -0.18458817       0.43989139       0.53237132
Fe       9.84338963      15.59429451      13.86865844       2.53700000       0.10703415      -0.07328916      -0.09930925
Fe      12.75965267       6.89472970      15.03149553       2.77100000      -0.48044406      -0.17089277       0.08162863
Fe      12.93630200       8.04803080      13.01054771       1.98400000       0.07745688       0.31218464      -0.21982366
Fe      16.14269419       6.45777475       9.93925956       2.81700000       0.15051904      -0.19529809      -0.11512970
Fe      11.97443071      11.71714279      11.48930412       1.27900000      -0.31877236      -0.09916302       0.15498967
Fe      12.94090970       9.96297649       8.10595339       1.78500000      -0.07537528      -0.00980071       0.39276101
Fe      11.94285395      12.20777810       7.29315304       2.70400000       0.02075156      -0.08221873       0.01296409
Fe      10.85833206       8.48429934       5.30745220       2.83700000       0.05204446      -0.35140558      -0.13777082
Fe      17.57920210      10.51031176       9.27356966       2.77700000       0.48925871      -0.16169348      -0.22462993
Fe      14.27344895      13.63650200       7.51034753       1.77500000      -0.06875367       0.22340794      -0.13873302
Fe      10.13999268       7.16976148       7.70009644       2.65700000      -0.28752024       0.08278867      -0.36534763
Fe      15.60827173      16.79670011       9.56712274       2.89200000       0.04410100      -0.01800460      -0.06219894
Fe      13.67572775      12.11546502       9.65526851       2.71300000       0.21653786       0.15620378      -0.26906998
Fe      11.31322725      16.42463749      12.11950154       2.14200000       0.00829269       0.30218731       0.82214543
Fe      16.36681474       9.28273657      14.61474495       2.92800000       0.17720655       0.32162994       0.13334180
Fe      10.44789081      13.19602787      14.91721703       2.50100000      -0.01636243       0.05162003      -0.46059481
Fe       6.92413129       7.85884206      13.56464811       2.81400000      -0.10697012      -0.16357031      -0.09617408
Fe      16.32280279      14.91535936       7.66216414       2.72900000       0.50108552       0.05043611       0.01472614
Fe       9.93249268       7.13451318      10.46049084       2.40200000       0.08128387       0.15650592       0.06250577
Fe      12.43998715      12.56606416      13.60104886       1.62500000      -0.10563273       0.11546335      -0.32096039
Fe      16.35710507      11.79276112      13.22046292       2.79900000       0.41062366       0.29366873       0.28333375
Fe       8.89534876      15.84063106      11.30351251       2.51000000       0.17961687       0.10432864       0.10822397
Fe      13.48696298       9.69133559      10.75257936       2.67700000      -0.13889085      -0.35367386       0.27778362
Fe      13.63715884      16.54182884      12.89199207       2.64100000       0.41046231      -0.24506500       0.16502756
Fe      12.48427222      14.79555168       6.36202378       2.29700000       0.37523550       0.31787973       0.45045794
Fe       9.42423292      17.85371565      12.40317778       3.02000000      -0.29704144      -0.55737008      -0.22652201
Fe      10.32727928      16.13206255       6.26476778       2.71200000      -0.35825150       0.13980526      -0.07333774
Fe       8.22265870      12.12457385      14.41595278       2.32100000       0.15796635      -0.04954092       0.10868329
Fe      14.80764758       8.84280422       6.76793064       2.69500000      -0.16752851       0.08598556      -0.33543692
Fe       5.55921191      10.65546088      10.30962203       2.60600000      -0.10724703      -0.31934552       0.45405025
Fe       6.57185382      14.40044541      11.62919255       2.52300000       0.38176827       0.22616307      -0.24704534
Fe       7.97073075       7.21842699       9.06552158       2.73600000      -0.36490128      -0.02197893       0.01087725
Fe       8.62783310      13.76556349      12.76717728       2.31100000      -0.44154541      -0.14989629       0.68847829
Fe       9.71299915      11.74020005       8.46406349       2.07900000      -0.14501708       0.10122544       0.24942205
Fe      10.73969731      17.71974379      10.12464894       2.66700000      -0.02936577      -0.35265899      -0.04358993
Fe      13.26558993      16.42243055      10.37868895       2.41700000       0.24898141       0.02037952      -0.45113774
Fe      13.72687041       9.18149809      15.07472411       2.62500000      -0.06172783       0.10815574       0.15041236
Fe       5.93830289      11.41439691      14.08307920       2.64200000      -0.22414425      -0.36337823       0.22704269
Fe       5.89537741       9.69482584      12.46278683       2.65700000      -0.33035275       0.13945461      -0.18551172
Fe      10.81679716      13.93699161       5.17035592       2.81000000      -0.30616704      -0.55174855      -0.35912214
Fe      11.21343596      11.41048875       5.00000000       2.75700000       0.01405947      -0.03587418      -0.22757339
Fe      16.09465275      12.51763620       8.83187863       2.46800000      -0.56696913      -0.12678753       0.16929338
Fe      15.13542004      10.04916426       8.87037391       2.14600000       0.32535168       0.41478089      -0.29488942
Fe       6.67502444      16.79133847      11.27805462       2.82800000       0.00399200       0.17400188       0.04497804
Fe       7.28889490      11.84223112      11.98120762       2.55900000      -0.02319035       0.08812656      -0.44094929
Fe      11.21205805      12.67701042      17.08330100       2.70900000       0.13965996      -0.05024519       0.31102732
Fe       9.36801759      15.87478832       8.76430608       2.28100000      -0.48854528      -0.01694707      -0.11115743
Fe      12.08080313       6.09137801       8.79539515       2.65700000      -0.07226472      -0.09986470      -0.25296127
Fe       7.69986407      11.25922420       9.57304363       2.26800000       0.06049583       0.09947670       0.07354167
Fe      12.91178767       9.99999374       5.72405744       2.57200000      -0.31108063       0.00437064      -0.19730802
Fe      13.45857937       5.68212219      12.71424132       2.71800000      -0.17382039      -0.01972789      -0.00292857
Fe      12.59598477      14.21025376       8.80514339       1.59100000      -0.09111765       0.66532515       0.74313512
Fe       7.96474380      17.00300083       7.31933233       2.82800000       0.15732633       0.12589800       0.16206542
Fe       6.06018675      13.03524679       9.77616819       2.63100000      -0.09529105       0.21213708       0.29316799
Fe      14.53192074       6.09434894       7.76979433       2.93200000       0.18013073      -0.26218316      -0.39891216
Fe      11.76703829      17.05289827      14.48388670       2.93200000       0.02782539      -0.07974063      -0.13474886
Fe      13.10854047      14.17134743      11.48947057       2.69100000      -0.02569441       0.08010678      -0.01701139
Fe       9.73837380       5.19151989       9.25958045       2.87500000      -0.08299091      -0.04984209      -0.13797289
Fe      13.42133741      12.67264250       5.35618738       2.74100000      -0.17520590       0.15069230      -0.36576641
Fe       9.19642461       7.73529774      12.81352019       2.34000000      -0.06422143      -0.38411821      -0.06291462
Fe       9.12609042      10.12504735       5.11881486       2.78700000      -0.14050310       0.14979529      -0.14141744
Fe      14.13481364      11.97066200      12.21584559       1.71900000       0.24644964      -0.88553795      -0.06199372
Fe      11.65507094       5.00000000      10.91174859       2.76200000      -0.45830808      -0.42308756       0.13135697
Fe      14.19438098      16.21356693       7.76746771       2.62000000      -0.33371215      -0.47705167       0.15824758
Fe      14.76716019      14.54864714       9.64934629       2.26000000       0.16036596       0.13909899      -0.16174534
Fe       8.70437406      13.62267201      10.18284065       2.64800000      -0.12117647      -0.35106305       0.38896025
Fe       9.74204957      10.53245323      15.62189521       2.36900000      -0.16128624       0.24013598       0.34475052
Fe      15.13171697      10.81153406       5.04079210       2.87300000       0.08736682      -0.05442006      -0.15275616
Fe      10.13468186      18.05180019       7.71233273       2.90300000      -0.06670655       0.13469125       0.09482166
Fe       8.31229400      17.76090946       9.73612997       2.85800000       0.00191469       0.15882190       0.04756633
Fe      18.00863737      12.97629090       7.84097856       2.90500000       0.33198351      -0.05467377       0.06967066
Fe      15.11572325       9.62467908      12.82980655       2.44100000      -0.54217629       0.00442073      -0.47630554
Fe      17.85885885      12.35845391      10.73459467       2.83600000      -0.02807135      -0.04691440       0.03007966
Fe       8.80856455      12.37626558      16.86431039       2.84300000      -0.05585102      -0.19231972      -0.07541200
Fe      16.66618694      10.63969245       7.03639390       2.76400000       0.30564299       0.01758431      -0.10385938
Fe      11.03360981      15.16888503      10.28427366       1.62900000      -0.25047973      -0.45817516      -0.93635087
Fe      14.61968418      14.00541299      13.56958100       2.74000000       0.06677256       0.05215035       0.17412858
Fe       9.21861611       9.33514314       9.09200730       2.49300000       0.17863872       0.21508865      -0.19340985
Fe      12.06645878      11.02876088      15.42245399       2.19200000      -0.64652578       0.05403092      -0.81746367
Fe       5.75596271      11.46138739       7.99496773       2.85600000      -0.11272278       0.20668520      -0.10427550
Fe      16.27805309       8.79897525      10.45527461       2.26900000       0.03140399      -0.30891271       0.16772396
Fe       7.53174201       6.65171495      11.40596833       2.72600000      -0.16057980      -0.12767540       0.21163084
Fe       8.39650324       5.85148495      13.91304279       2.83800000      -0.17512880       0.38115817      -0.06447169
Fe      10.32708876      11.25456769      13.31408347       2.42500000       0.38066892       0.25070693       0.47975929
Fe      13.98851304       5.46989729      10.27541795       2.75200000       0.23009083      -0.08255635      -0.12434323
Fe       8.36914049       8.54054158       6.85243928       2.75400000       0.20726126      -0.56864616      -0.23854851
Fe      14.37355199      11.45442355       7.18002362       1.92700000       0.14350221      -0.68342053      -0.22945855
Fe      10.36568365      14.05370789       7.74880348       2.43700000       0.24431031       0.14512525       0.13660083
Fe      17.56592557      10.05156892      12.07151624       2.81800000       0.06415740       0.01819930       0.10349520
Fe      13.12837916      18.23159628       8.83358767       3.00400000      -0.22062157      -0.26044178       0.01896536
Fe      10.30123016       6.63491129      15.11706550       2.76000000       0.35605551       0.03489013       0.30910655
Fe      10.73575242      10.48992562      17.76522971       2.84100000       0.02819515       0.11320477      -0.18713139
Fe       8.44089656      14.73626261       6.39911177       2.79700000      -0.11698931       0.33077778      -0.16234562
Fe      17.18162903      14.62913365       9.86947359       2.81700000       0.08909951       0.07385937      -0.16702792
Fe      12.36183280       7.30240613      10.87524636       2.29400000       0.27807711      -0.29856354       0.32093278
Fe      15.77267639       5.48957966      12.23224515       2.88400000      -0.03599327       0.06052516      -0.09078780
Fe      16.57818535       8.17217169       8.12728150       2.84400000       0.20194824      -0.12143480       0.10317200
Fe       9.34994052       5.15186044      11.80636691       2.78600000       0.11511945      -0.09168953      -0.10529686
Fe      14.45301531      11.50341507      14.66974830       2.68800000       0.06096400      -0.46301969       0.07746779
Fe      13.89859463      15.68732531      15.17440921       2.89500000      -0.23388567       0.13785908       0.37560826
Fe       5.00000000      12.39655132      12.02181686       2.83000000       0.06616455       0.01265329       0.11955171
Fe      14.65748803       7.54119861      11.53180024       2.27800000       0.19633779      -0.41816376      -0.08647065
Fe       6.42152373      13.76490362      13.94611788       2.65400000      -0.31774284      -0.03840045      -0.48059856
Fe      14.83984186      14.96601909       5.63085117       2.89800000      -0.05398357       0.07963529      -0.11861540
Fe      11.38871404      15.11562292      16.01628449       2.88100000      -0.07018735       0.22392557      -0.03018879
Fe      10.71772430      13.78741569      12.17948971       2.10000000       0.50881930      -0.09718284      -0.16299976
Fe       7.12021329      15.40232745       9.34663709       2.76800000      -0.18094568      -0.13329553      -0.17580249
Fe      15.02800477       7.25115289      14.04321949       2.75500000       0.20361611      -0.17195495      -0.05578011
Fe      12.68494693      10.25785398      13.10621590       1.92100000      -0.09585862       0.40096261       0.45620434
Fe       9.35010639      12.37228732       6.20696256       2.44100000       0.32630745      -0.05064298      -0.43759558
Fe       8.69275923       8.35702076      15.28042983       2.71300000       0.00109973      -0.36781050      -0.13899087
Fe      16.86055762       7.68598020      12.53606491       2.82400000       0.16371652       0.05456263       0.14182312
Fe      12.60269081      18.32558880      11.54954548       2.88800000      -0.15406262       0.29012104      -0.03575128
Fe       7.88599858       9.14332752      11.05996760       2.63000000      -0.08033610       0.11246115       0.11888987
Fe       7.30530129      10.38673885      15.82479739       2.87100000      -0.01724863       0.05459973      -0.04299766
Fe       7.52085860      15.96130246      13.39776521       2.80800000      -0.07799915       0.25527307       0.37772785
Fe      12.49544574      17.22432707       6.29853714       2.92400000       0.22914548       0.23908046       0.02642908
Fe      11.05148737      12.93114356       9.84369251       1.26600000       0.86824208      -0.13498735       0.19950933
Fe      13.15241087      13.36771667      15.70869028       2.69200000      -0.09155904       0.03213741       0.32883154
Fe      11.12370274       6.40611654      12.88458418       2.44500000      -0.15424150       0.17479608       0.09446239
Fe      16.09951192      12.87720047       6.15826724       2.71300000       0.21046991      -0.11294418      -0.14234723
Fe       7.73268884      13.21613087       8.01401744       2.54400000      -0.18308356       0.12595994      -0.15608766
Fe      10.92288048       8.84305401      14.17754975       2.46400000       0.05422609       0.30111046       0.19104241
Fe      11.47224149       8.46731396       9.08297711       1.94200000       0.70266372       0.04752345       0.54678399
Fe      13.14065048      10.82859091      17.26154339       2.90400000       0.47577475      -0.18892733       0.27009388
Fe      14.10287949       7.79135382       9.04224530       2.42500000      -0.33727641       0.74007236       0.62372339
144
Lattice="23.11483553 0.0 0.0 0.0 22.617226870000007 0.0 0.0 0.0 23.74441814" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="10.085923354715192 2.916042369033025 1.07800748106458 2.916042369033025 6.417373585200958 1.188813614678893 1.07800748106458 1.188813614678893 4.579748624183482" energy=-1067.11679288 stress="-0.00026459648986035185 -7.650014262397605e-05 -2.8280702271997604e-05 -7.650014262397605e-05 -0.00016835489077684588 -3.118761649077735e-05 -2.8280702271997604e-05 -3.118761649077735e-05 -0.00012014620454509131" free_energy=-1067.51954556 "energy_our GAP"=-1072.20934094698 "binding_energy_our GAP"=-3.9651269628862167 "energy_GAP Dragoni"=-498247.91843617696 "binding_energy_GAP Dragoni"=0.7317566588071713 "energy_EAM Mendelev"=-505.7634238764718 "binding_energy_EAM Mendelev"=-3.512245999142165 energy_Finnis-Sinclair=-522.3805813124399 binding_energy_Finnis-Sinclair=-3.6276429257808323 pbc="T T T"
Fe      12.16587791       7.53185714       5.29396352       2.84600000       0.07847368      -0.03229877      -0.42034068
Fe      10.74142563       7.00491677      16.09175718       2.70900000       0.01717936      -0.01201864       0.57731973
Fe       9.09004953      10.04064713      17.55113395       2.55500000      -0.08512872      -0.37350837      -0.03764064
Fe      10.68074061       8.09140810      13.95859696       2.23700000      -0.11400076       0.18509193       0.17626264
Fe      12.65000554      16.96768977      14.09961806       2.89300000       0.23226869       0.03020973      -0.14763124
Fe      13.11702844      10.95839062      17.34548000       2.75300000      -0.00601242      -0.14526819       0.24080336
Fe       6.58104042      14.16056079      13.03614670       2.74900000      -0.31141608       0.21773111       0.05425743
Fe      17.66585765      10.77904410      10.29325665       2.70800000       0.12442160       0.08046872      -0.37808674
Fe      12.63202686       8.25875268      17.31948431       2.87300000      -0.00196283       0.47288099       0.21467114
Fe      10.84832820      13.85561916      15.47053859       2.27700000      -0.21686338       0.16705175       0.80452191
Fe      15.32835684      10.02701068       9.57694021       2.54500000       0.00069785      -0.12541485       0.06674417
Fe       9.81452122      16.07056436      11.01356116       2.59600000       0.41699041       0.10117651       0.10085988
Fe      10.18478783       8.51791076       6.34818534       2.70900000      -0.00439674      -0.43166039      -0.13994194
Fe       8.15484929      12.25120146      13.51027065       2.21100000      -0.02523724       0.00080496      -0.28052168
Fe      13.56047409       8.27743972       8.71858073       2.42400000      -0.11047823      -0.38928913       0.16554761
Fe       5.27516507      10.81681132      11.16235599       2.69900000      -0.04005177      -0.12384604       0.35840116
Fe       7.23880561      10.45158835      14.90908105       2.55400000       0.33365889      -0.36175435      -0.05236915
Fe       8.40149934       7.32784633      17.16237471       2.86600000      -0.03400800      -0.04141228      -0.41414822
Fe       8.70326631       7.95734496      10.40910089       2.52800000      -0.44292548      -0.03379492      -0.15163113
Fe      16.52821128      14.84699871      11.64099556       2.67400000       0.09369958       0.33634567      -0.38232399
Fe       9.86669392       6.50199813      12.36719112       2.34600000      -0.13181739      -0.06309888      -0.10774113
Fe      15.84988812       6.09857541      10.99347071       2.90700000      -0.04497166      -0.11324598      -0.04416298
Fe      18.11483553       9.82390128      12.80775214       2.91500000       0.32634302      -0.11955034      -0.05441933
Fe      10.48457534      17.61722687      12.71425716       2.89500000       0.09451169       0.13545013       0.04152125
Fe      14.45948309      11.06435992      13.81739236       2.24500000       0.13229781       0.16957490       0.20018814
Fe      12.82239416       7.53073493      14.90382906       2.38800000       0.10612799       0.18103722      -0.01470835
Fe      11.21779559      10.25640339      18.74441814       2.90200000       0.16484813       0.09059934      -0.37543346
Fe      15.20608170      11.56361575      16.10235612       2.80400000      -0.09227291      -0.47563802       0.66126972
Fe       9.10939141      12.16078516      18.65033176       2.85700000       0.23390049      -0.00158817      -0.07705291
Fe      12.88066877      12.49010362      12.80372047       2.03300000       0.13483930       0.20565908      -0.04027826
Fe       8.93741496       6.45943309      14.61680388       2.81100000      -0.07566918      -0.55408562      -0.04446015
Fe      11.94362344       6.77604680       7.59381507       2.55500000       0.18874617       0.09188415       0.14347240
Fe      16.89669480      11.54561906       8.11788178       2.65800000       0.29332391      -0.21601411       0.12746238
Fe      11.50399362      11.13527260      11.49557003       2.24700000      -0.35313577       0.12954914       0.13629739
Fe      10.18354627      13.55900555       7.70997868       2.11700000       0.30329895       0.74042025      -0.20336790
Fe       6.61777822      13.98474784       9.05891898       2.67200000      -0.25536657      -0.25629692      -0.23621825
Fe       6.26097542       8.47371323      11.17406542       2.65400000       0.17211617       0.00449815      -0.21696309
Fe      13.17532249      11.38598485       6.20482837       2.35500000       0.07520351      -0.51700025      -0.04290938
Fe       6.59943730      10.09119921       7.49047240       2.69400000      -0.10779823      -0.25114218      -0.11959218
Fe      15.68830191       7.36978463       8.86252809       2.64100000       0.08098819       0.07815531      -0.14901448
Fe       9.28545244      11.89015596      11.34452856       2.02700000       0.39487941       0.10614766      -0.06193447
Fe      11.23003493       9.71073020      16.04110812       2.71200000       0.18156918       0.16808815       0.03254788
Fe      11.39310498      17.27861033       9.66437720       2.85000000      -0.36400951       0.22306807      -0.00216347
Fe      16.77495482      11.84006602      14.10167715       2.72800000       0.22006351      -0.16897610      -0.05020560
Fe       8.34618604      11.98307550       8.43320303       2.66300000       0.20482787      -0.14074580       0.15554123
Fe      10.56339787      11.07364488       7.29579927       2.65400000       0.07162208      -0.29803317       0.18636610
Fe       8.79500743      13.80828021      16.93898342       2.74400000      -0.09802390       0.09808986       0.19857690
Fe       9.03450167      12.67032933       5.79798506       2.78100000       0.05919032       0.01580060      -0.12741238
Fe      15.22473594       7.31100484      14.99699117       2.90000000       0.07149488       0.01257947       0.14063496
Fe      14.55050642      11.91955377       8.17378182       2.34300000      -0.38718934       0.21782727      -0.23059763
Fe      14.78577298      15.68612321      13.31388077       2.67200000      -0.06056055      -0.09578426      -0.00384626
Fe      11.25726650      10.50221415       5.02384670       2.94800000      -0.47763779      -0.22284703       0.41685759
Fe      12.18532635      15.29816935       7.16808777       2.77700000       0.05391236      -0.09513990       0.30249240
Fe      11.55001347       5.68751806      14.01273462       2.86700000      -0.22471387      -0.22283914       0.29337236
Fe      14.81059347       8.22151155      11.10089069       2.34200000      -0.14501425       0.01412073      -0.09116383
Fe      12.40244970      11.82432990      15.14843244       2.58100000       0.07851445      -0.21559657       0.17093434
Fe       8.90324406      14.10042889      12.21747979       2.22600000       0.17642150      -0.07543254      -0.05774622
Fe      11.67761778      14.87604276       9.52630974       2.51500000      -0.05728024      -0.08583461      -0.11376585
Fe      10.57648972      12.67829416      13.54654965       2.22300000      -0.01635055       0.20957334      -0.56722377
Fe       9.61297082       6.76945359       8.19462926       2.81000000      -0.36225968      -0.32246233       0.16232312
Fe      13.05871597      13.55603309      16.61372188       2.71900000       0.12937647       0.24387637       0.34652715
Fe       6.74588217      13.03791553      15.29129735       2.75500000      -0.18244776      -0.08904262       0.62305375
Fe       8.31162240      16.23312964      13.06075039       2.85200000      -0.09147549       0.26291154       0.18949150
Fe      12.54447287       8.97782510      10.75196730       2.12900000      -0.13379441       0.27239792       0.39098945
Fe      12.32697487      12.80119853       7.89564998       2.04700000      -0.07557882       0.22479741       0.09935139
Fe      10.31452072       8.97681599      11.75224613       2.39300000       0.39951299       0.49808683       0.27061246
Fe       5.78819241       9.29704809      13.37078856       2.78000000      -0.39193789       0.08446171       0.07341957
Fe      14.71698012      15.81095121       7.09927421       2.87500000       0.07017447       0.26412135      -0.00939126
Fe      11.23123595      13.99226062      11.64844959       2.44300000       0.67624189      -0.31876130      -0.10566110
Fe       9.86907919      10.38402950       9.73370072       2.03200000       0.19744745      -0.00592349       0.72341668
Fe       8.53507318      10.40993986       6.10343597       2.75200000       0.04884218       0.26186603      -0.26923947
Fe       7.35885599      10.22643909       9.82006339       2.49700000       0.08034761      -0.27831746       0.08569952
Fe       9.81294288      15.93773854       8.25048029       2.85100000       0.09038178       0.19878385       0.18581778
Fe      16.04705736      13.79408905       7.58640294       2.68700000       0.30244745      -0.15735369       0.03631215
Fe      10.97395707      14.56285794      17.84188462       2.89800000      -0.14332769      -0.24872081      -0.22489959
Fe      11.09536027       7.04367998      10.30949250       2.28300000       0.14159738      -0.00127087      -0.33243454
Fe      11.52837748       5.00000000       9.18495901       2.85900000       0.16126679       0.00193246      -0.13540584
Fe      14.33149744      15.54666580      15.71085244       2.88100000       0.19203685       0.06885267      -0.18891630
Fe      15.21939338      13.01176013      12.48636682       2.40900000      -0.57154674      -0.49340426      -0.09836133
Fe       7.10783954      12.63019955      11.01349628       2.41000000       0.28245799      -0.06507451      -0.07071242
Fe       8.71058967       9.10223708       8.11058523       2.29000000      -0.48043977       0.43734225      -0.35961976
Fe      14.86813488      16.88317937      11.17436856       2.87300000       0.22635801       0.19875785       0.15978678
Fe      15.70541200      12.66740803      10.18898935       2.59100000      -0.16274539       0.02755688      -0.18346386
Fe      13.57655071      16.48333868       9.16622068       2.67500000       0.18439326       0.01662548       0.35072708
Fe      13.18837781      12.58879441      10.33187421       1.96600000      -0.07235657       0.63333417      -0.40708832
Fe       7.22245822      15.30880943      10.99497626       2.81700000      -0.32708581       0.28699428       0.10264435
Fe       7.24747240      11.61471783      17.16220573       2.78600000       0.02495302       0.16313534      -0.04917409
Fe      10.99608567       8.75521982       8.73680539       2.15400000       0.01460005      -0.04889314      -0.07381893
Fe       8.28168754       8.41155773      13.12111061       2.37000000      -0.36051818      -0.30562392      -0.04440449
Fe      11.78898461       5.09500711      11.64618841       2.85200000      -0.15078840      -0.29575214       0.03121406
Fe      13.94839064      14.18804102       8.73821327       2.23700000       0.54288754       0.39411756       0.18192031
Fe       6.72436245      12.44531841       6.76277298       2.81000000       0.01745471      -0.08832664      -0.00690504
Fe       5.65762646      11.79719198       8.96288232       2.71900000       0.12228991       0.46003337       0.17959200
Fe      15.04768803       9.65961836       7.13318523       2.60000000      -0.49055288       0.48938976       0.31968469
Fe       9.34433191       5.44285340      10.27710021       2.85000000      -0.05944130       0.00972470      -0.11426570
Fe      12.39561224       7.36362731      12.43276210       2.25400000      -0.74521785       0.46842076      -0.24249036
Fe      10.64126501      15.46331126      13.54351085       2.40000000      -0.12113922       0.36477069       0.25166398
Fe       5.00000000      13.32668683      11.15527504       2.89700000      -0.05880629       0.11452177      -0.05048196
Fe      13.88319546      10.77356603      11.39511340       1.92500000       0.49287170      -0.56628233       0.54093034
Fe      17.56374706      12.60947746      11.87979575       2.76100000       0.16194075       0.02648343       0.29177129
Fe      15.87211893      15.37792604       9.43825972       2.71900000      -0.05242603       0.04337854       0.04547416
Fe       9.83071513      10.43980082      13.75976577       2.46100000      -0.38902774      -0.38751663      -0.54236163
Fe      16.23187467       9.51837061      14.59323667       2.73000000       0.34122841       0.14955585       0.17413077
Fe      12.45059344      16.52855979      11.73143147       2.60700000      -0.38263245      -0.62811554      -0.25379875
Fe       6.87107640       9.13294963      16.97113983       2.85600000      -0.00769238       0.00994765      -0.19880407
Fe      12.00156295      15.83960145      16.02938957       2.53600000      -0.13229910       0.06173704       0.06953029
Fe      12.65994808      10.61359690       8.92295218       2.50400000      -0.24034922      -0.13791772       0.06790634
Fe      17.16215324       8.42173062      10.60031583       2.74100000       0.32324894       0.18525150       0.15911921
Fe      17.73111147      13.54702347       9.50796038       2.86800000       0.11483226      -0.00800645       0.27331621
Fe      16.74795514      14.27181395      13.93461340       2.86900000       0.16972578       0.20803866       0.16141591
Fe      16.11682303      10.38000485      12.07334690       2.39400000      -0.70519891       0.19654085      -0.27958053
Fe      11.01373996      12.20247775      17.30710339       2.38400000      -0.11757379      -0.25555210       0.19735194
Fe      14.28528490       8.74084119      13.28853326       2.30400000       0.07942252       0.27555408      -0.50461638
Fe      14.26918549       7.43576721       6.51468202       2.79000000      -0.24775007      -0.29987399       0.31118338
Fe      13.45248578       6.35415616      10.34659608       2.46100000       0.22158103      -0.10684079      -0.15726662
Fe      10.39755114       8.10546899      18.27934703       2.83700000      -0.00019977      -0.03072803      -0.39632008
Fe       6.85188599       7.75678559      14.92827662       2.80000000       0.23109832      -0.00943018       0.21417494
Fe      16.49461943       7.78192683      12.83463764       2.71800000      -0.00514613      -0.10281729       0.18809208
Fe       7.45098483       6.54458639      12.02562005       2.89200000       0.30006755      -0.22834322       0.01888052
Fe      10.15481243      15.12188752       5.88669813       2.87000000      -0.44207191      -0.09867964      -0.10753377
Fe       9.28880248      11.76543970      15.71012180       2.59700000       0.06807210       0.28791763      -0.17919878
Fe      13.79825326       9.36209796       5.00000000       2.89500000       0.21765969       0.31657025      -0.32174434
Fe      11.45566759      13.09810094       5.63415307       2.73000000      -0.00456743       0.05973332      -0.35681739
Fe      15.61318966      11.83189856       6.02955562       2.88100000      -0.11118829      -0.11144026      -0.33838394
Fe       6.89575850       7.73308935       8.91524976       2.91400000      -0.01664457       0.27405426      -0.09539716
Fe      12.37685478       9.24341953       6.87824684       2.20400000       0.58810067       0.03957447      -0.22177330
Fe      14.25800977       6.21671731      12.92671224       2.79700000       0.63884526      -0.13366325       0.08125316
Fe      17.17772754       9.15715547       8.22315784       2.83000000       0.38039103       0.03175737       0.12037770
Fe      10.86474294      12.53642438       9.67653812       1.85500000      -0.35187035      -0.64907606      -0.18442718
Fe      13.90409657      14.67305958      11.23880134       2.57100000      -0.03104009      -0.30912371      -0.36753306
Fe       9.01926616       8.83589541      15.45358765       2.40100000      -0.35327466       0.45637704       0.89043994
Fe       5.03648715       9.38337510       9.20958129       2.86400000       0.04867352      -0.15377173       0.07401046
Fe       8.07630322      14.43464076       7.22113319       2.72100000      -0.28280306       0.21859358       0.06994538
Fe      12.79446290      14.49765862      13.94214279       2.45600000      -0.33322892      -0.03576035      -0.16983804
Fe      13.89693707       9.52760070      15.60327160       2.46200000      -0.06705338       0.02749984      -0.08711012
Fe      14.06964941       5.67535489       8.18630265       2.85200000      -0.25187519      -0.07348438      -0.00667051
Fe      12.22945052       9.91305804      13.53019416       2.55400000      -0.10972617      -0.09568204      -0.36333812
Fe       8.97210863      14.14650831       9.76467804       2.49100000       0.00107960      -0.19742580      -0.15677504
Fe       9.69133928      16.28109601      15.60670241       2.99600000      -0.03480242      -0.55979240      -0.26239762
Fe       8.59233142      14.32735672      14.60414179       2.29100000       0.50242740       0.12635083       0.18377022
Fe       5.78905195      11.82146043      13.32870537       2.75400000      -0.41779806       0.24324489      -0.32981589
Fe      14.70518211      13.33160043      14.81884081       2.27600000      -0.18177041       0.46782544      -0.46555069
Fe       7.55442947      10.42097813      12.19405451       2.36300000       0.35221707      -0.34838044      -0.00424126
Fe      13.88687122      13.71984544       6.23693511       2.73200000       0.28078164      -0.13089670      -0.10920068
145
Lattice="22.75615068 0.0 0.0 0.0 23.8800616 0.0 0.0 0.0 22.94336013" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="12.864282335692598 -3.4090097190450765 2.777803768029333 -3.4090097190450765 9.883024644679075 0.7590619598140325 2.777803768029333 0.7590619598140325 8.282512119683032" energy=-1075.11870783 stress="-0.0003328313015413588 8.819964551064307e-05 -7.186876184880603e-05 8.819964551064307e-05 -0.0002556986755901113 -1.963883980799129e-05 -7.186876184880603e-05 -1.963883980799129e-05 -0.0002142893957774571" free_energy=-1075.53456749 "energy_our GAP"=-1079.8902200159323 "binding_energy_our GAP"=-3.9667475205960896 "energy_GAP Dragoni"=-501709.2532762193 "binding_energy_GAP Dragoni"=0.7229301008610491 "energy_EAM Mendelev"=-509.3258976799474 "binding_energy_EAM Mendelev"=-3.5125923977927407 energy_Finnis-Sinclair=-526.4312885702032 binding_energy_Finnis-Sinclair=-3.6305606108289874 pbc="T T T"
Fe       7.53682193      10.54874001      15.37188013       2.55900000       0.36628248      -0.14636838       0.04155710
Fe      12.50994800      11.84796660      13.71786354       1.73200000      -0.00014571       0.11538866       0.43713014
Fe       5.85120831       8.73382616       8.11802960       2.91300000       0.03476056       0.46736773       0.42335061
Fe       9.89302866      11.95679390      14.76909188       2.66700000       0.24985031       0.07447971      -0.02224058
Fe      13.63464512       9.90473057      14.05858352       2.11600000       0.24518491      -0.45615252       0.30558921
Fe      11.52330574      15.07728047       6.74546334       2.64700000       0.46061497       0.14024663       0.29626506
Fe      12.13081212      17.40470248       7.40299990       2.88500000       0.18026148       0.23825237      -0.01088885
Fe       5.89963886      12.91196535      11.34696067       2.51100000       0.02490570       0.23847157      -0.17964938
Fe      17.25004463      10.75899134      12.48544217       2.80200000       0.22206312       0.04264801       0.03119311
Fe      11.57723980      17.26611867      11.67353078       2.65700000      -0.36606697      -0.29166423      -0.01281239
Fe       8.89661868      10.56498056      13.11507428       2.39500000       0.16585122      -0.44098866       0.05016903
Fe      13.49674008       8.90162571       7.98512250       2.49300000      -0.09711741       0.04175512       0.18061616
Fe      15.34247120       9.34585145      12.46089849       2.31200000       0.12312021       0.46249423      -0.31735052
Fe      13.57762595       7.00308816       9.86972997       2.31700000      -0.13133750       0.16422236       0.07166143
Fe      10.11504424       7.18761218      15.81952287       2.84500000       0.14772090       0.10787472       0.09320453
Fe      10.49876895      13.37301087       5.00000000       2.85200000       0.09045619       0.08134693      -0.18529579
Fe      14.48590509      16.88856609      11.89974696       2.61500000       0.06991507       0.06451725       0.29028834
Fe       7.08032517       7.10363198      10.25894401       2.76900000       0.06031526      -0.11974554      -0.15783799
Fe       8.63576481      10.84495605      17.43773501       2.88900000       0.08873318       0.10163606      -0.23758157
Fe       9.15781256       8.25231591      13.75215738       2.42400000      -0.52768748      -0.28902032       0.43614703
Fe      12.63098742      15.56204907      15.42338052       2.50500000      -0.29750086      -0.00197368      -0.34808682
Fe      12.16038176      10.65030383      15.94733324       2.22300000       0.26951839       0.32664736      -0.27033940
Fe      13.18177394       5.91530581      12.08940524       2.85200000       0.17865650      -0.19717433       0.16262295
Fe       9.50322303       8.18998866       9.37920176       2.61600000       0.11506037      -0.10760741       0.07098463
Fe       8.44580674      15.67331602      16.17270237       2.67600000       0.12544115       0.02733069       0.32682778
Fe      15.97649940      10.00146624       8.42209743       2.64000000       0.04873775      -0.04453710       0.09381100
Fe      12.73992484       9.78563496       5.59020134       2.75400000      -0.03256337      -0.26312725      -0.31734717
Fe       7.98587564      14.53206947      10.34935013       2.46000000      -0.00011765      -0.20773757      -0.28051344
Fe       7.17059839      12.32569145      13.76685966       2.34800000      -0.11595691      -0.05364647       0.33321840
Fe      10.55791098      16.28909193      14.21772092       2.64500000      -0.07460134       0.37939511       0.12742693
Fe      14.00243498      11.28225575       9.12937477       2.26400000      -0.69305477      -0.19650334       0.38980158
Fe       7.24254605      16.80249771      11.63099738       2.71400000      -0.26057644       0.34063202      -0.45085628
Fe      15.67899544       7.67091163       8.88894622       2.80500000       0.29467752      -0.13072786      -0.28553943
Fe      16.86924014       9.26197257      10.55597610       2.78900000       0.15366885      -0.14728820      -0.02524515
Fe       5.00000000      13.66166346      13.53837269       2.83700000      -0.37002502      -0.15477286      -0.10532665
Fe       5.74382079      12.27156641      15.60436306       2.88400000      -0.11631645      -0.16957749       0.03816223
Fe      12.29694966      11.03448179       7.56630151       2.20700000      -0.66015041      -0.01515363       0.41690985
Fe      11.36999879       7.08860941      10.74799303       2.23100000      -0.09939993      -0.38415905       0.24512745
Fe       6.87404059      10.80905105      11.71832384       2.16800000       0.39360535      -0.09657790      -0.37998746
Fe      10.56231715      10.91936723       5.84164706       2.49700000       0.18950975      -0.18500174      -0.01856533
Fe      14.81098308      15.86349759      14.17172269       2.76400000       0.33547012       0.03205853      -0.11695327
Fe       9.19179761       5.84846878      13.95349336       2.85800000       0.14185421       0.15723224       0.07557987
Fe       9.26934730      15.54318023      12.34109422       2.26500000       0.27304598      -0.25524566      -0.20794277
Fe      13.10989298      12.13781611      17.67798077       2.93900000       0.28524759      -0.22249289       0.12085619
Fe       7.58540264      15.56544018       8.21385173       2.87200000      -0.32199920       0.13882880      -0.00726846
Fe      14.97132361       8.48817583       6.30301125       2.88400000      -0.03606455       0.04775551       0.03302169
Fe      13.79891634      13.71801646      13.99841515       2.13700000      -0.39145096       0.37270709      -0.24444519
Fe      13.22378696      15.33972651      10.67561346       2.11600000      -0.02669384       0.38771182      -0.06385222
Fe       8.74622478      14.15906378      14.20594119       2.25600000       0.13679629       0.57301453       0.31299871
Fe      16.11099745      13.72272891      14.40200509       2.86100000       0.19004001       0.05258103       0.03448236
Fe       9.28661451      17.93658414      12.46656722       2.77000000      -0.00222211       0.25991030       0.12108268
Fe       9.87428852      14.79230125       8.67181529       2.04500000      -0.03775126       0.23160152       0.09848829
Fe       5.66985357      15.25239465      10.75046757       2.89800000      -0.18344299      -0.15176985      -0.14437659
Fe      10.76721500      12.90548478       7.31663264       2.41700000      -0.07345083      -0.26298412       0.14733589
Fe       9.43126853      18.06748443      15.29388048       2.84500000       0.05027556      -0.12915428       0.09346566
Fe       9.43775617      14.14821356      17.94336013       2.87800000       0.14747960       0.15129476       0.30064298
Fe      12.72659175      12.48577705       5.51888944       2.81400000      -0.17351080      -0.02251882      -0.43680113
Fe       6.82963822      13.74610150       6.39275550       2.86500000      -0.28789111       0.02864236       0.14528639
Fe      11.85517000       9.36341701       9.81861981       2.55300000       0.08523872      -0.04242033      -0.15157731
Fe      14.41870464      14.18407408      16.35114009       2.89400000       0.27398544       0.07110562       0.30004491
Fe      14.41565271       9.22978309      10.26728392       2.31900000       0.33325436       0.11294995       0.07378843
Fe      10.85743177      14.54333204      11.09257044       2.32100000       0.29015468      -0.25667121      -0.48088661
Fe      11.75778418      11.79034946       9.81136377       1.78200000       0.48756913      -0.67198940      -0.49944177
Fe       9.04753732      14.77446079       6.33230635       2.72100000       0.07878342      -0.20987748      -0.18963632
Fe      16.09483581      12.36710717       8.23127857       2.51700000       0.04128576      -0.13023902      -0.23521990
Fe      12.15481496      13.92975099       9.11901137       2.00000000      -0.46463008      -0.16640306       0.13088443
Fe      13.09837387      12.99331861      11.53891543       2.47600000      -0.21790856       0.21790320       0.25607406
Fe      11.73028302       6.90474321       8.33806517       2.41300000      -0.01707719       0.15971220       0.12507072
Fe       9.16092537       6.64282490      11.62664160       2.43900000       0.28772203       0.22685344       0.10495648
Fe      14.56445361      13.63358478       9.64840577       2.34900000      -0.18888460       0.15424175      -0.26220936
Fe      15.30871978       7.19410145      11.46101546       2.83100000       0.24743576      -0.08128700       0.28613225
Fe      12.32209056      13.05532581      15.68562447       2.03000000      -0.24361611      -0.18389069      -0.23665494
Fe      11.49189611      16.26329975       9.29708352       2.03400000       0.11522960       0.38724810      -0.03530137
Fe      11.04362676      18.88006160      13.66644524       2.83800000      -0.00571197      -0.29113631      -0.13739532
Fe      14.01940492       6.53827429       7.49071998       2.80200000       0.10735723      -0.01184788      -0.10893066
Fe      10.52548678       8.91097736      11.84167504       1.97300000      -0.05853960      -0.01751357      -0.30864320
Fe      10.56472769      16.33834801      17.02355631       2.76600000       0.19922213       0.11731267      -0.15990219
Fe       9.80130679       7.01955044       6.90849061       2.76300000      -0.10047383      -0.14507795       0.15431100
Fe       7.65346886       7.23902801       8.00116612       2.69700000       0.29253177       0.06571936      -0.13588105
Fe      16.89902187      13.94555812      10.05064290       2.71200000       0.15846826      -0.31034456       0.20941773
Fe      11.23485732       9.85866361      13.74541896       2.02000000       0.28982131      -0.09247577       0.02076104
Fe       8.55817476      12.09047798       5.88372637       2.73600000       0.07905399       0.11501471       0.08259250
Fe      13.41319601      17.63231504       9.82882508       2.88100000      -0.11761268       0.28240079      -0.23717853
Fe      15.39161461      13.10812049       5.96856783       2.81600000       0.20691809      -0.05773107      -0.42608500
Fe      13.61256537      13.16362337       7.49074599       2.20900000       0.10676942       0.46976537       0.19426889
Fe       5.52959443      11.06542152       9.59280941       2.81600000      -0.43259602      -0.21536054       0.07703770
Fe       9.58617874      10.88459461       8.24588456       2.49100000       0.27625200       0.46045302       0.18321701
Fe       9.73367808      16.91103071       7.65211230       2.82400000      -0.06761661       0.24176322      -0.13040821
Fe      12.58967666      15.42430434      12.87859371       2.30600000       0.48863308      -0.26722432      -0.09938496
Fe      17.23671564      13.14145673      12.27229875       2.74600000      -0.02074655       0.24975437      -0.02116830
Fe       6.53026657      14.57397613      15.13444103       2.70500000      -0.31977941       0.19318419      -0.18707213
Fe       7.87169740      16.59986200      14.06432051       2.53600000      -0.22458381      -0.14714589      -0.12702785
Fe      12.20439007       5.00000000       9.86957556       2.91500000      -0.03764500       0.05638453      -0.03440825
Fe       5.64770849       8.91265117      10.99461299       2.88700000      -0.02037999      -0.12087442      -0.12754921
Fe       8.38480352      13.15474762       8.03553632       2.01100000      -0.11556683      -0.05049446      -0.19445558
Fe      11.29109999       6.95657473      13.37397537       2.63400000      -0.29215324       0.07442047       0.04657799
Fe      13.78108062      14.96667401       5.90086062       2.89900000       0.04492906      -0.12415195       0.02449824
Fe       8.07543462       8.75922606      11.58957251       2.20300000       0.12518818      -0.11780423       0.06245036
Fe      12.06852957      14.41909123      17.59456782       2.80600000      -0.12185906      -0.00045286       0.42056149
Fe      15.92310855       9.97648304      14.74678523       2.86400000       0.38536904      -0.13307665       0.06812913
Fe      10.40112897      14.29059381      15.79878966       2.13000000      -0.35895541      -0.11950349       0.44685341
Fe       9.86154960      12.80918320       9.86255232       1.35300000      -0.21578434       0.21029988       0.30312140
Fe       8.50716742       9.33370364       6.92654994       2.71900000      -0.29456161      -0.44369267      -0.19351678
Fe      10.96643864       9.02219381       7.48174049       2.34800000       0.30959942       0.27822562      -0.30535496
Fe      10.84175826       5.02223352      11.90059534       2.85500000       0.09356056      -0.45300856      -0.14993398
Fe       7.53128865       9.59179775       9.35286131       2.27200000      -0.20435632       0.24709868      -0.07072453
Fe       8.77779894      12.85539229      12.08946707       2.40200000       0.18852590      -0.05276251      -0.33359026
Fe      14.16224120       9.38501880      16.34915614       2.93600000      -0.02905966       0.04099734       0.02536927
Fe      10.88691488      11.66163566      12.03344533       2.31200000      -0.39651479       0.12306761       0.06341019
Fe       8.07898938      12.96913135      16.29154204       2.61300000       0.22205917      -0.18046629      -0.18276690
Fe      10.60469139      12.14370608      17.19886572       2.59100000      -0.19138318      -0.10531679      -0.00702289
Fe      12.31099049       7.52591146       6.05204835       2.76400000       0.16133831      -0.29576302      -0.11564531
Fe       9.39316020      10.50994521      10.60268959       2.06600000      -0.31101874       0.68473342       0.13836058
Fe      14.52836587      11.81543600      15.60797587       2.65400000      -0.30697572       0.00367223      -0.26783092
Fe      11.06781330      13.77837860      13.46115216       2.40500000       0.15307312      -0.07591835       0.17627644
Fe      13.01472307      17.56340054      13.71852339       2.64400000       0.06748144       0.22540125       0.64221850
Fe       7.67203489      12.04809710       9.90029612       2.05800000      -0.07295204      -0.47756903      -0.16222034
Fe      15.52086364      15.90975317       9.94059589       2.73400000       0.16381785       0.39737165       0.24591367
Fe      11.15125509       9.52989155      17.65321850       2.94800000      -0.01822231       0.03762190      -0.12391695
Fe      15.09361773      14.26536380      12.00049012       2.41700000      -0.07461247      -0.18428320      -0.05296420
Fe      10.84585143      18.44684527       9.68147417       2.91700000      -0.13268588      -0.13519722      -0.08521097
Fe       9.87137411       9.67513017      15.74354096       2.32200000      -0.36229056      -0.31618251       0.34151067
Fe      10.28561428       8.64892527       5.18310704       2.82600000       0.17847634       0.04215221      -0.05711159
Fe       6.10385052      13.52845125       8.75263376       2.78400000      -0.20414129       0.15304956       0.44597873
Fe       5.57450374      16.18257187      13.38447425       2.86900000      -0.10165454       0.02298714       0.00841935
Fe       6.64746937       9.24042931      13.56800633       2.69200000       0.07393764      -0.09456947       0.23900331
Fe      11.88615478      17.82369085      15.78291937       2.82700000      -0.04182915       0.25959966       0.01927820
Fe      14.61823716      10.94631086       6.67118767       2.49300000      -0.12279533       0.01786510      -0.19089263
Fe      15.76438839      14.71300874       7.75376028       2.79800000       0.22065133       0.11777322      -0.18722111
Fe      12.98297104       8.29795748      12.20814253       2.48100000       0.01062309      -0.08727261      -0.20595879
Fe       9.19157048      16.68157678      10.15837349       2.57000000       0.42009097       0.06449819       0.14930701
Fe      16.70442058      15.77876726      12.38559739       2.91000000       0.13302181      -0.18713494       0.05832327
Fe       7.17240553       6.95442469      12.99457873       2.87100000      -0.23930460       0.14328205       0.05306579
Fe       7.89933300       8.09464622      15.81248746       2.99200000      -0.11881595       0.19915573      -0.73363231
Fe       6.93216292      11.24569294       7.57536479       2.76300000      -0.15647233      -0.07285388      -0.27757222
Fe       9.78633691       5.79660281       9.36750210       2.86900000      -0.42102284      -0.02187810      -0.07960734
Fe      13.14724158      10.63431711      11.72585389       2.37800000      -0.01157625      -0.07190227      -0.07471255
Fe       5.11001972      11.18440142      13.24735024       2.87700000       0.05684210       0.33292889       0.24994324
Fe      14.44056649       7.69390933      14.06317615       2.91300000      -0.10222458      -0.16251997       0.00810476
Fe      13.66854602      15.73168296       8.22744953       2.45200000       0.09672951      -0.36361285      -0.34448917
Fe       7.03086569      14.56575318      12.63341002       2.15200000      -0.12441580       0.08409562       0.24703267
Fe      15.63149840      11.63967803      10.82172237       2.58100000      -0.41509359      -0.12835094       0.17701468
Fe      12.18851473       8.26488577      15.27138428       2.67900000       0.00837877      -0.22963628      -0.04860939
Fe      15.11408600      11.79761326      13.19510012       2.50000000       0.07080961       0.11946825       0.05428661
Fe      17.75615068      11.54434964       9.89772191       2.86800000      -0.01611365      -0.06102044       0.34515654
146
Lattice="22.26925477 0.0 0.0 0.0 23.92744751 0.0 0.0 0.0 23.97314943" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="12.19804571009642 1.0699428094317494 -0.3865972801983001 1.0699428094317494 6.421767626065139 3.2594325009913083 -0.3865972801983001 3.2594325009913083 4.663350622497963" energy=-1082.53210151 stress="-0.00030759994472639356 -2.6980907996532413e-05 9.748881488609474e-06 -2.6980907996532413e-05 -0.00016193867556902003 -8.219359731653376e-05 9.748881488609474e-06 -8.219359731653376e-05 -0.00011759641075396723" free_energy=-1082.9598012 "energy_our GAP"=-1088.0538289838153 "binding_energy_our GAP"=-3.9716522480560377 "energy_GAP Dragoni"=-505167.7610503573 "binding_energy_GAP Dragoni"=0.7335879197653412 "energy_EAM Mendelev"=-511.7629652618868 "binding_energy_EAM Mendelev"=-3.505225789464978 energy_Finnis-Sinclair=-529.3016003340981 binding_energy_Finnis-Sinclair=-3.6253534269458774 pbc="T T T"
Fe      12.63671384      11.73101972      16.94421558       2.38700000      -0.35755561       0.20736268      -0.21136830
Fe       8.71150467      13.45202598      12.64907498       1.99400000      -0.25313115       0.56838609      -0.44028245
Fe       6.51253428      12.10172087       7.27331415       2.81600000       0.06372829      -0.02664755      -0.16426547
Fe      12.57929622       8.67950444      11.43080292       1.85100000       0.38089754       0.01551649       0.28921444
Fe      11.77120906      16.01442845      17.78162858       2.86700000       0.00678575       0.12350219       0.20984970
Fe       5.65731023       7.76524573      11.58708993       2.94500000       0.07257310       0.04921289       0.09914114
Fe      11.66266043      16.89258922      11.92492933       2.06300000      -0.15845007       0.47946517       0.40482401
Fe      14.68690606      13.60966594       7.12504876       2.68800000       0.11742729      -0.12240449      -0.10943486
Fe      11.94244364       6.50991059      10.37552361       2.68900000       0.06330681      -0.02635867       0.02010282
Fe       9.17408623      16.69118098       7.66207398       2.79800000      -0.24420460       0.05015305      -0.32854735
Fe       6.79323775      17.08993335      13.28808524       2.98700000       0.26162595      -0.13754217       0.12154736
Fe      13.74034835      13.57378726      12.25314046       1.02300000      -0.96074157       0.01784314      -0.38412701
Fe       9.34870336       7.48962077      13.78548642       2.22500000       0.72687560       0.33065254      -0.27894044
Fe      13.15154713      10.43896449      18.70673664       2.90700000      -0.22327451       0.04030446       0.10319926
Fe       5.91863864      13.78124479       8.87226572       2.76400000      -0.45508437       0.27860472      -0.48613172
Fe      15.30325198      11.83505667      11.16392666       2.59400000      -0.06593928       0.03590706       0.12705880
Fe       8.27145268      12.81441420       8.67652323       2.41100000       0.13980962      -0.07335815       0.13322826
Fe      10.69031446      16.56849719      14.09877416       1.98800000       0.21238298       0.06143653       0.07701026
Fe      12.30872679      13.60509036       5.45494798       2.79600000       0.33778477       0.39476693      -0.08846207
Fe      10.78296010      13.77436902      17.19196024       2.67600000       0.12186522       0.18526307      -0.18266687
Fe       6.88711573       8.83277145      13.32703950       2.44700000      -0.21983473       0.09079970       0.50850831
Fe      12.30213934       5.00000000      12.25209647       2.84000000      -0.01625619      -0.47759122       0.10891089
Fe      11.23903760       9.40970521      13.19110247       1.72800000      -0.51217387      -0.58873767       0.00776117
Fe       8.35936262      15.66985304      14.19932523       2.39000000       0.04443518      -0.14584116      -0.04979949
Fe      14.65728737      12.84570101      15.90527955       2.27400000       0.35879309       0.07771301       0.37560508
Fe       9.63805226       9.50891881      15.00213534       2.32300000      -0.15078136       0.24875896       0.29223256
Fe       8.27404192      12.16602684      17.39167920       2.66900000      -0.20405601      -0.14924987       0.28450597
Fe      15.59281631      14.82559491      16.90875958       2.74000000       0.24695020       0.19335103       0.02879509
Fe      17.26925477      12.24647684      12.84990178       2.81300000       0.27094270       0.02292577       0.02350762
Fe      10.14734156      14.61922892       8.41227771       2.08100000      -0.30347460       0.51318302      -0.23992350
Fe      10.07276240      11.80675260      15.98220416       2.46100000      -0.03926760      -0.11314899      -0.04312036
Fe      13.04541451      11.12577272      12.66993819       2.74400000       0.07942978      -0.17677059      -0.09711994
Fe      12.54720911      13.86282672       8.11230394       2.59500000      -0.16487105       0.16045232       0.18679050
Fe      11.57748336       7.94705915      15.24505453       2.50000000      -0.14787904      -0.30047331      -0.05563266
Fe      15.79627583      10.21607975      13.28403495       2.32500000      -0.26043201       0.03795249      -0.07790405
Fe       7.56696609      16.73958525      16.15013909       2.80800000       0.02133832       0.24272354      -0.23699784
Fe      11.44007940       8.81629649       9.18729778       2.38700000      -0.05630364       0.88630823       0.87034942
Fe      14.96381756       9.06068929      11.42759853       2.28700000       0.28078650       0.01476747       0.11024741
Fe      13.91187357      15.96251536      11.50030497       2.47000000       0.09454952       0.09846798      -0.11007341
Fe       6.28980078      14.82893471      15.37647060       2.78700000      -0.46327603      -0.17122458      -0.06478776
Fe      10.69513457      15.19743377       6.20353509       2.70800000       0.16660065      -0.25606758      -0.17937968
Fe      13.28764047      14.28331932      17.13636402       2.29700000      -0.01914937      -0.16653698       0.01283185
Fe       7.68908339      15.46226720       9.03831008       2.67400000       0.24226913      -0.32970256       0.23121339
Fe      10.69064969      12.59234541       7.03486957       2.32200000      -0.16733865      -0.05101458      -0.08657520
Fe       7.99654438       7.26020001      11.57098180       2.59100000       0.27823190       0.59879171       0.19622222
Fe      12.19842341      14.89148015      13.11055842       1.87100000       0.18910831       0.03730037       0.29916768
Fe      13.40899339      10.35798433      10.25692201       1.89300000      -0.02153718      -0.45557456      -0.60704939
Fe       7.94070215      17.78516879      10.24184002       2.96400000       0.19928611      -0.15269439      -0.08473681
Fe       9.12214284       9.23951590      10.09799397       2.08600000      -0.74800676      -0.25382259       0.01020392
Fe      14.76778645      13.98517077      10.03215325       2.39500000       0.09170417       0.06982962      -0.24826458
Fe      10.19853997      13.97239436      14.61476314       2.52800000       0.10755912       0.52585978      -0.08129763
Fe      15.53880507       8.88788822      15.46554059       2.80800000       0.32775512      -0.15630857      -0.04401288
Fe      12.79055409      12.59675197      10.46865315       1.41000000      -0.04829299      -0.31185521       0.17468201
Fe       7.83563136      15.79810994      11.56969613       2.15900000      -0.32250367       0.53449790      -0.03360875
Fe       9.81275890      13.29752861       5.00000000       2.88200000      -0.15538575      -0.11871137       0.14101598
Fe      11.35341304      18.80218250      13.51778932       2.77700000      -0.20428559       0.12040944      -0.08867715
Fe       9.43479184       7.39027208      16.22568877       2.90200000       0.00106914       0.24475399       0.06326495
Fe      14.22075714      11.95788675       8.74674141       1.96600000      -0.02196869      -0.30165963      -0.18208893
Fe      12.06720906      15.29109768      15.47552006       2.27600000       0.06201884       0.23520844       0.19219844
Fe      11.20723637       9.89711689       6.74830729       2.88600000       0.04584507      -0.05556377      -0.04625988
Fe       8.43629108      14.39037838      16.58033217       2.60300000      -0.14024329       0.00951985       0.00002831
Fe      12.47172876      17.70244169       9.86669936       2.41400000       0.50111182      -0.45927732      -0.17549375
Fe       8.70756091       9.79175556      17.18215001       2.78000000       0.02817985       0.19051356       0.16433519
Fe       5.00000000      12.92976267      11.58868114       2.83000000      -0.16216481      -0.02168660       0.19797872
Fe       9.92096006      16.20185877      16.32690687       2.37900000      -0.24395815      -0.26053671       0.12133042
Fe      16.57855840      11.31548794      15.27233099       2.69700000       0.11615691      -0.03519286      -0.15685447
Fe      16.81970755      12.71369125      17.15872678       2.88000000      -0.08805252       0.06186357      -0.04578830
Fe       7.59769391      10.80182358      15.10647201       2.47000000      -0.15211732      -0.12524690       0.21703455
Fe      10.46208836      18.49114282       8.69863778       2.83300000      -0.06214158       0.06709983       0.03612304
Fe      13.38009961       9.07649629      16.47737901       2.64100000      -0.05778805      -0.09073271       0.03862150
Fe      13.51823596       9.50857974       7.79399471       2.71000000       0.07237959       0.03013317      -0.00026662
Fe      14.33373553      14.89408954      14.43474668       2.50600000      -0.38364935      -0.41131565      -0.26102517
Fe      14.08833189      10.81528661      14.96318314       1.89000000       0.48624718       0.10716400       0.04198803
Fe      15.91348623      16.35829145      15.10607652       2.76700000       0.26280615       0.27880797      -0.16369825
Fe       8.90078122       9.73963339      12.54050435       2.33200000       0.00064783      -0.12278051      -0.35101549
Fe      11.67800698      16.48213535       8.01113940       2.39900000       0.35993680      -0.20736592       0.16538783
Fe      11.88079809       7.22967212       7.79896265       2.94200000       0.08096844      -0.28048948      -0.33255258
Fe      14.03820451       6.78606062      11.97186195       2.78500000       0.20881155      -0.05031204      -0.05118748
Fe       5.67980646      15.39061946      10.69260176       2.92000000       0.14080458       0.11455748       0.28218075
Fe      13.16391749      11.69181651       6.51660895       2.65700000      -0.18517553      -0.09392888      -0.04500592
Fe      16.68288624      13.87037825      14.83614899       2.80100000       0.30720781      -0.10227215       0.07938064
Fe      14.68433043      12.70840630      18.36652055       2.78000000       0.09894347      -0.11576639       0.13370354
Fe      15.83110567       7.82373998      13.28406241       2.86600000      -0.04947890      -0.44623283       0.15077536
Fe      10.99564838      10.65571235      11.05837402       2.57400000       0.00111877      -0.17480740      -0.36690389
Fe      17.16567838      13.52379285      10.67174301       2.84500000       0.08084758       0.03467763      -0.08631121
Fe       9.95940591      11.56495967      13.55328789       2.42600000      -0.13857958       0.14745453       0.23579519
Fe       7.44069913      10.21736713       8.49958620       2.59600000       0.21905397       0.17667971      -0.02643741
Fe      10.33282002       8.02324345      11.52573171       1.92700000       0.12928262       0.08528354      -0.35174496
Fe      13.29926891      17.10327081      13.99412989       2.64400000       0.00034102      -0.21658365      -0.07135667
Fe       6.16782370      12.48105289      16.34085665       2.85100000      -0.04782564       0.05377004      -0.14895627
Fe       7.46383280       6.43458839      13.88079284       2.95100000      -0.81970172      -0.22083525      -0.16788851
Fe      17.07503423      10.31759387      11.20871639       2.88400000       0.25129307       0.26062530      -0.20305939
Fe       5.39497478      12.50207832      14.09848407       2.67600000      -0.12406223       0.14656477       0.24001127
Fe       8.69947464      11.44150236       6.45712346       2.84200000      -0.16456180      -0.02573355       0.00006931
Fe      14.14481904      15.87035504       8.76761836       2.48200000      -0.11379043      -0.15545455       0.32967446
Fe      15.12974093      10.69495798      17.18630466       2.69600000       0.11441439       0.14809216       0.16051840
Fe       9.96022509       5.68520417      11.97469798       2.85400000      -0.10245024      -0.17010879      -0.20371854
Fe       9.66320206       6.86133767       9.51420126       2.81800000      -0.04737118      -0.24306894      -0.16034334
Fe       6.42582810      14.40949055      13.01337275       2.53700000      -0.12622143      -0.21013883      -0.01176042
Fe      11.97101785      14.92838759      10.33069029       2.68500000      -0.13408485       0.16921232       0.03653675
Fe      13.83742340      16.62146211      16.40276003       2.77600000       0.17853685       0.12478746      -0.00584057
Fe      15.51211596      17.06331683      12.75332754       2.81600000      -0.17342322       0.03253229      -0.30278534
Fe      13.86297546       7.86962786       9.52422468       2.77400000       0.09805849       0.02384609      -0.06158719
Fe       7.17382672      13.51547561      10.81373590       2.13700000      -0.42464526       0.01397459       0.25591749
Fe      16.39519986      14.75351952       8.35531171       2.86300000       0.06344836      -0.01031688       0.28343558
Fe       8.36434506      14.12537898       6.76531658       2.81600000      -0.05276743       0.09613528      -0.16623785
Fe       7.05749845      11.56925185      12.71275529       2.57000000      -0.04725553       0.20988672      -0.02143057
Fe       5.31430471      10.18202166      14.65304109       2.87800000       0.58684432      -0.19054603      -0.15651351
Fe      11.89806581      10.48082120      15.00286177       1.87500000      -0.33490833      -0.21588649      -0.11789654
Fe      12.00823102      11.22340636       8.58993945       1.82600000      -0.16090955       0.13400272       0.01379797
Fe      14.86161406      17.77787385      10.16004360       2.80900000       0.12666291       0.06380188       0.23102024
Fe      12.38813831      12.89132755      14.67876067       2.68100000       0.29504278      -0.07705505      -0.17780689
Fe       6.90388248       9.64759933      10.98013044       2.27000000       0.04912566      -0.08747731      -0.18845279
Fe       9.72739635      10.80877266       8.53175850       1.95500000       0.18870797      -0.45603924      -0.02263287
Fe       6.09717741      11.58796725       9.89567758       2.65100000       0.00354983      -0.22587507       0.10439308
Fe      10.58623914       5.56471059      14.33237130       2.95900000       0.13066378       0.24855296       0.11764024
Fe       8.71099145      11.58795402      10.86803306       2.50500000       0.01189844       0.02221597      -0.26745442
Fe      10.52868607      11.50270374      18.34535213       2.81700000      -0.03960056      -0.10119967      -0.00680659
Fe      15.05047269      12.45644601      13.59907079       1.71300000      -0.33081876       0.22913973       0.24333592
Fe      11.09470143      12.95715950      12.11600049       2.45800000       0.28034651       0.51063994      -0.25087424
Fe      11.07359647       9.51750282      17.09891996       2.63600000       0.13350367      -0.05025788       0.27520892
Fe      16.49617204      12.30443108       8.74495520       2.72600000       0.18803026       0.13827480       0.11168565
Fe       9.95816779      16.65646003      10.07383917       2.40900000      -0.05957861      -0.14132727       0.06662817
Fe      13.62069266       8.80002483      13.74173656       2.43200000      -0.10612832      -0.02516569       0.07472380
Fe      13.30101753      15.57019244       6.45413260       2.79000000      -0.00516288       0.12275627      -0.01823632
Fe      11.86858428       7.04585585      13.03326407       1.95900000      -0.03616105      -0.33621413       0.46889402
Fe       7.30634863       7.87538562       9.33946996       2.87200000      -0.05007487      -0.19894093      -0.24982733
Fe      15.95096044      14.52296887      12.53297194       2.54300000      -0.03788001      -0.08635914       0.05726579
Fe       9.15197593      17.68986316      12.47255369       2.56100000       0.01743441      -0.13726018      -0.01510910
Fe      10.61904605      12.66812886       9.63341154       1.53700000       0.47675960       0.46685636       0.21766737
Fe       9.42826735       8.53288410       7.73477836       2.81200000      -0.28982009      -0.17926411      -0.02276490
Fe      13.66446368       6.65670572      14.63908444       2.99200000       0.07202627       0.38627917      -0.33743783
Fe      13.36472651      18.54213882      12.04143472       2.80400000       0.27818980       0.17892619      -0.04408333
Fe       5.01604390      10.44698984      12.23649747       2.81000000       0.00422845       0.13888662       0.03749008
Fe      16.25081979      15.84410644      10.50358973       2.71000000       0.12679184       0.29732459       0.07313999
Fe      12.35683907      13.03914465      18.97314943       2.84900000      -0.17578229      -0.12937634       0.04735228
Fe      15.43740747      10.94155050       6.97291813       2.85200000       0.04263699       0.09404027      -0.28474681
Fe       7.28762394       8.38033766      15.63695181       2.90600000       0.20945449      -0.05624154      -0.21049782
Fe      10.72529983      18.92744751      11.12250681       2.80800000      -0.06090946       0.32601726      -0.00166090
Fe       7.87106154      13.10834490      14.72574307       2.20700000      -0.05095710      -0.48764785       0.05787991
Fe       9.09901734      18.14696214      14.85494895       2.87400000      -0.04676722       0.09720309      -0.02455595
Fe      11.69085483      17.85322625      15.83010819       2.85600000       0.11547193      -0.05406232       0.37399445
Fe       9.35613824      14.27467013      10.48359782       1.51900000       0.15152230      -0.72746180       0.67912094
Fe      13.68214116      17.86915476       7.76991131       2.94400000      -0.37341465       0.08002085      -0.00336621
Fe      10.04179533      15.31472231      12.34224889       1.51500000       0.21405456      -0.31683987      -0.52892632
Fe      15.60798964       9.96791984       9.21563539       2.72800000       0.04856010      -0.26100941       0.07518162
147
Lattice="23.124602950000003 0.0 0.0 0.0 23.844526749999993 0.0 0.0 0.0 22.75490122" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="6.911765241581126 -1.6052364991910368 -0.862914059304319 -1.6052364991910368 2.9351545013576565 6.0018572772125856 -0.862914059304319 6.0018572772125856 3.8013981785836717" energy=-1090.14504872 stress="-0.0001809749288784529 4.2030877948010064e-05 2.2594200620606137e-05 4.2030877948010064e-05 -7.685292520278923e-05 -0.00015715025842424275 2.2594200620606137e-05 -0.00015715025842424275 -9.95343072228657e-05" free_energy=-1090.555823 "energy_our GAP"=-1095.2881008177994 "binding_energy_our GAP"=-3.970168223211096 "energy_GAP Dragoni"=-508628.30371915665 "binding_energy_GAP Dragoni"=0.7302579135057385 "energy_EAM Mendelev"=-516.9446871520398 "binding_energy_EAM Mendelev"=-3.516630524843808 energy_Finnis-Sinclair=-534.2019225563066 binding_energy_Finnis-Sinclair=-3.6340266840565074 pbc="T T T"
Fe      11.46071492      10.75533478      17.52756090       2.67600000       0.29491708       0.16036815       0.11333663
Fe      11.90489377       7.97051046       9.57060424       2.34500000       0.23763552      -0.44403645       0.22533512
Fe      15.05731896       9.21289306       7.87610321       2.44100000       0.02698319       0.03204594       0.18434588
Fe       8.53466434      14.26886736      12.07124213       2.26100000       0.28162280      -0.40964856       0.20149084
Fe      11.07228298      10.57614158      13.36261607       1.52200000       0.53341964       0.39202762       0.07772059
Fe      10.41468851      15.89863990      10.67365217       2.35800000      -0.13084909       0.06050328       0.67369753
Fe      12.19619161      15.68471502       6.35959710       2.83700000       0.40967448       0.27686230       0.05100129
Fe       9.10894462      12.20117194      10.46092248       2.38100000      -0.13154220      -0.22085053       0.11602275
Fe      13.11480553      18.84452675      10.50176713       2.82400000       0.31710732       0.18192050       0.07491887
Fe      16.46152513       8.01231301      14.76910602       2.85900000       0.17856205       0.17184111      -0.23957910
Fe      12.80453462      11.35775932      15.29124749       2.56500000      -0.06023210      -0.14638494      -0.17805792
Fe      14.79294143      13.35645571       9.04718622       2.22500000       0.31413226       0.04649475      -0.37347960
Fe      12.56350134      13.25775682       5.46426517       2.69400000      -0.03110558      -0.08066809       0.08326156
Fe       9.20988456      18.08711578      11.32594232       2.79600000      -0.20540545       0.07708391       0.18426836
Fe       7.02458610      14.91178326       8.32205380       2.87900000       0.03683238       0.13314786       0.13026254
Fe       8.06170860      13.22332632      14.41986534       2.23400000       0.14355553      -0.27424544       0.27073709
Fe      16.48326642      12.89753318       7.42404071       2.66500000       0.31267776       0.09387366       0.14227865
Fe      12.85982234      14.12195878      10.55380106       2.31200000       0.06826871      -0.02719506      -0.16845035
Fe      18.08471357      11.47536623       8.59528967       2.87700000       0.00589070      -0.16979978      -0.11050047
Fe      10.97284858      18.06012075       9.61716187       2.63500000       0.01304804       0.05529880       0.10514461
Fe      12.89809802      14.07907328      15.06313749       2.45700000      -0.09946879      -0.30130746      -0.28835278
Fe      13.30957659       5.00000000      12.14315413       2.84300000       0.24882077       0.03864779       0.21357161
Fe       7.68835018      15.50592679      14.03499583       2.65200000       0.06236098       0.30944653       0.07709865
Fe       9.71710489       8.22445829      10.56604262       2.42300000      -0.08784389      -0.22033052       0.16492394
Fe      16.72436352      10.54617888      16.28815384       2.85300000      -0.08913431      -0.09272552       0.08088910
Fe      11.78388939      11.69440534       7.38494730       2.12600000      -0.35780384       0.10690416       0.02314435
Fe       6.93527394       9.52817281      15.35696748       2.81700000      -0.11133779      -0.05710233       0.09127982
Fe      14.53489409      12.31810967      13.76804082       2.18500000       0.30480972       0.40582878       0.21448720
Fe      12.83745022      16.47805425      10.47083688       2.34500000       0.25683488       0.02388913       0.31174608
Fe       8.92618461      16.79786556       8.98991400       2.75400000      -0.05836623       0.24327363      -0.00089049
Fe      13.40206308       5.25994221      14.95995900       2.92000000      -0.04333445      -0.09604088      -0.17489338
Fe      10.99235104      10.26317527       9.42178062       2.58300000      -0.27363411      -0.24579030      -0.52079956
Fe      11.90585279       9.00278038      11.72943984       2.29800000      -0.17678901       0.07012566      -0.33000485
Fe      12.30568712      10.81051970       5.32260741       2.74200000       0.31963622      -0.41344268      -0.30266600
Fe      14.46288354       9.80211839       5.58397314       2.73400000      -0.25197344       0.26570308      -0.31283803
Fe       8.63464660       9.84885950       8.91320051       2.44900000       0.07367101       0.38604594       0.16622119
Fe      13.99832751      17.18541660      12.45884207       2.78500000      -0.14309193      -0.22595181      -0.01432521
Fe      16.55748523      14.97692601       8.74937069       2.87300000      -0.25369640       0.26319813      -0.12991150
Fe      17.13215785       8.05038952      12.14305356       2.83500000      -0.36181375      -0.09934256       0.08841596
Fe      13.05524741      17.73578263       8.31568780       2.82500000       0.13454950       0.28306412      -0.35418703
Fe       8.11636516       8.35414552      13.15622221       2.62200000      -0.26621745      -0.38800532       0.06031125
Fe      14.15364554      15.68451017       8.52468773       2.41500000      -0.38581505      -0.13851308       0.22013415
Fe      17.40505131       9.16829885       8.42778272       2.88600000      -0.18524410      -0.04273119       0.06727209
Fe      11.39861297      15.73117972       8.60735993       2.50700000       0.15509279      -0.34223979      -0.06347573
Fe      10.18778854       8.08672205       7.91387917       2.40300000       0.03523942       0.17930834       0.30723735
Fe      11.53213428       8.29508498       5.77197667       2.86900000       0.41528130       0.15083661      -0.05726094
Fe      15.04079263      10.10437562      14.82130220       2.59300000      -0.48002647      -0.22930918      -0.10578647
Fe      16.52612354      10.68647954       6.69228350       2.77900000       0.08498382       0.19837473       0.05634854
Fe      12.94058934       9.09677915      16.52664890       2.23000000       0.07658846      -0.27442775       0.02409656
Fe      11.40794348       5.03545342      13.68310315       2.76400000      -0.01670267      -0.08086766       0.03992000
Fe      14.83769308      12.33123258       5.01692572       2.85300000       0.11070091      -0.13164426      -0.22584502
Fe       6.43972841       9.97293221      12.68481029       2.58500000       0.24352672      -0.61741654       0.17670370
Fe       8.03744196       7.40020298       8.92226946       2.76100000      -0.17657922      -0.23732294      -0.09446395
Fe       6.72505818      13.57370336      10.48130006       2.70000000       0.25619960      -0.31024896      -0.17066502
Fe       9.93087355      12.62867064      17.75490122       2.82100000       0.00474562       0.10389233       0.14231774
Fe      15.70410324      11.06013709       9.28187845       2.61100000       0.05752839      -0.35259021      -0.04585592
Fe       7.88322773      11.08556620       6.54538007       2.78600000      -0.12050114      -0.45045140      -0.15139848
Fe      10.69480599      13.86378803       7.21247729       1.94900000      -0.79253648      -0.13170113      -0.35588162
Fe      13.50571984      10.64591018      12.62059414       1.85200000      -0.21191493       0.15540710       0.23741770
Fe      15.71233735      14.39010297      14.77714213       2.68200000      -0.05028776      -0.13186511       0.22623722
Fe      16.33411600      13.52227501      12.53513586       2.33500000       0.26458513      -0.29696653      -0.31427256
Fe      15.27546651       8.64480133      16.92549277       2.83000000       0.43322227       0.21826415       0.18307541
Fe      14.99219686      12.49130612      16.09709671       2.44800000      -0.14706149      -0.00924906       0.17365891
Fe       9.39548063      16.61711832      15.33655236       2.80700000      -0.14507997       0.08091549       0.09558104
Fe       8.36712330      13.60313018       6.63057218       2.75900000      -0.18483758       0.20558719      -0.13084957
Fe      13.13945109      11.63926214       9.30663914       2.19500000       0.16918262       0.41802444      -0.39168959
Fe      14.16741574      10.83348139      17.47602580       2.79100000       0.15274586       0.02678763       0.10697899
Fe       6.21540386      11.65880710      14.36340840       2.78000000      -0.14733088       0.18436711       0.21817030
Fe      10.14508560      12.21503456       5.52095342       2.75500000      -0.10233170      -0.36382785      -0.03289139
Fe      14.08194670      16.17857679      14.70370785       2.77100000       0.29000160       0.14256805       0.01258264
Fe      12.03864853      15.48085279      12.70169109       2.26100000       0.17884750      -0.25793035       0.01148655
Fe      10.70896618      13.78217754      11.58257965       1.56300000      -0.09887903       0.57682865       0.31173170
Fe       9.02245879      14.33889848       9.21284472       2.53300000      -0.03202445       0.07232984       0.14070526
Fe      17.41912551       9.90287668      13.63899940       2.72600000       0.10441192       0.02174206       0.02418412
Fe      14.37978937      12.44310762      11.27948460       2.35300000      -0.05893769       0.09672358      -0.06217526
Fe       9.32034311       6.11533645      14.01643989       2.81800000      -0.21608674       0.53797940      -0.04713639
Fe       5.00000000       9.76145847      10.61370852       2.84400000      -0.00496098      -0.14624674      -0.05382498
Fe      18.12460295      11.98399686      12.17139719       2.88000000       0.10428292      -0.03165227       0.32768892
Fe      10.15514167      10.06002494       6.68701269       2.38400000       0.12479235      -0.00766584       0.02423344
Fe      10.81851241       8.19073291      17.39099124       2.89300000      -0.09487656       0.16154978       0.24719302
Fe       9.43411607      15.79590327       6.87948415       2.68000000      -0.24316669       0.20353125       0.01163174
Fe      10.46552042      12.28540517      15.52647876       2.69500000       0.00111264      -0.09419368      -0.42298442
Fe      14.18350135       7.44863516      15.16071866       2.24100000       0.24279456       0.26905923      -0.23188476
Fe       6.34531449       9.68621171       8.47776270       2.87900000      -0.01578130      -0.03666341      -0.25821246
Fe      14.88215215       8.61494852      12.71462658       2.52300000      -0.15619636      -0.30243708       0.26706765
Fe      11.14033587      13.06500659       9.41086254       1.80100000      -0.15721688      -0.18491008      -0.38564189
Fe      14.67692932      14.34792904       6.54302341       2.80100000       0.48434704      -0.22844887      -0.16637736
Fe       9.84817911      12.35651551      13.08882339       1.49500000      -0.01019803      -0.19056213      -0.95979043
Fe      14.12288781       7.24168247       8.77973641       2.59900000       0.23850007       0.13255352       0.18194471
Fe      12.58333333      12.86466623      17.21258365       2.71700000      -0.07984111      -0.03018809      -0.08266889
Fe      13.78367710       9.70363181      10.27610229       2.45100000      -0.33887133      -0.56718474       0.11918685
Fe      13.15448598       6.82976187      17.14436989       2.89800000      -0.13771948      -0.04658990       0.06663271
Fe       7.86921063      17.80509167      13.37342855       2.84700000      -0.01257155      -0.15397518      -0.22546994
Fe      12.07498099       6.62652200       7.58975352       2.72100000      -0.27632209      -0.25342133      -0.14345621
Fe      12.80387322       9.14371765      14.13635336       1.85200000      -0.57628458      -0.06141807       0.13079140
Fe      15.92526456      10.78606602      12.04139969       2.54000000       0.11037619       0.27980893      -0.09350455
Fe      12.23889523      12.82356574      13.18818094       2.28400000       0.02874407       0.15602141      -0.19472708
Fe      15.57169278       6.15691142      10.88722731       2.86800000       0.12873178       0.21546726      -0.10163671
Fe      12.84879147      13.77281324       7.86993566       2.05000000       0.48693137       0.02251683       0.65381809
Fe       7.23962247       8.54177777      10.78281652       2.60200000      -0.08694475       0.26144326       0.33207908
Fe       9.71245291      16.30683512      12.88631450       2.32900000       0.07761701       0.12565375      -0.05942099
Fe       7.63877155      16.12893313      11.14213654       2.89100000       0.03015142       0.15445402      -0.28036391
Fe      10.02660255      18.50285908      13.90464702       2.81400000       0.07922440       0.20066668       0.06211801
Fe       9.21288656      10.06546308      17.03595881       2.71200000      -0.54511451       0.23563036      -0.11801626
Fe      16.82868134      12.12742563      14.39704730       2.63200000       0.21330704      -0.48591906       0.20154921
Fe      10.27782559      14.47090490      14.27933461       2.52700000       0.33452274      -0.24937937      -0.22677876
Fe       7.19382145      12.31313584       8.45259705       2.47400000       0.03743539       0.13222663       0.19690048
Fe      12.67514195       9.36348190       7.58204358       2.61300000      -0.32220277       0.23296481       0.25963288
Fe      17.74046458      10.13572584      10.68137217       2.69700000       0.12401644       0.14681996      -0.24466595
Fe      11.15653065      14.88021801      16.52889997       2.83900000       0.07666269      -0.11265360      -0.03387496
Fe      10.83607266       9.67680773      15.40907114       2.17400000      -0.04244825      -0.52519234       0.23594484
Fe      10.14537818       6.12098419       9.39524321       2.80700000       0.00739126      -0.33825245      -0.31590413
Fe       6.19648285      13.92747611      12.83566373       2.81500000      -0.29148957       0.12040663       0.21076022
Fe      15.17258670      15.01918101      10.82430280       2.35900000       0.04154593       0.24501109      -0.13523480
Fe      15.10237023      17.33507884      10.17344072       2.92100000      -0.15009197      -0.13711103      -0.02115320
Fe       8.62236212       6.41135070      11.64015894       2.83400000       0.08271242       0.14406179      -0.22802060
Fe       7.04811442      10.93852128      10.42367048       2.23400000       0.08195102       0.08753856       0.33748423
Fe      11.68212010      11.52037150      11.23061892       2.38900000      -0.08990139       0.19813898       0.35649751
Fe       8.09801183       8.67348539       6.81281613       2.87800000      -0.16258411       0.06863840      -0.06775451
Fe       8.97183682       8.09004245      15.54144339       2.73300000       0.17389860      -0.06491836      -0.10081242
Fe      17.45408040      15.12058947      11.10299988       2.84500000       0.41832937      -0.01693334      -0.03430394
Fe      10.41411209       8.10447928      13.34589853       2.47800000      -0.08466688       0.00613907       0.18240586
Fe      12.72846764       7.04257157      13.30812760       2.20000000       0.15389225      -0.03809080      -0.36861790
Fe       7.90835262      11.89021652      16.32804342       2.77600000       0.02894379      -0.03457220       0.24203195
Fe      14.27575001      14.67118760      16.79661394       2.85000000      -0.07498927       0.34599060       0.33718487
Fe       9.50888375      11.94837760       8.09245706       2.21800000       0.08719200       0.16700009      -0.22026945
Fe      15.13504297       6.25038686      13.23240839       2.71600000       0.10017641      -0.01480093      -0.03686319
Fe      12.54986819       5.55739689       9.80453282       2.77100000       0.10511697      -0.11508961      -0.05869941
Fe       7.64985046      12.00219467      12.43003148       2.20200000      -0.36553274       0.13566753      -0.00225621
Fe      10.45734241      14.56795986       5.00000000       2.84600000      -0.08120162       0.07393288      -0.26106894
Fe      11.55654200      17.89102140      12.12391969       2.59500000       0.00861565      -0.37180533       0.05305368
Fe       8.67668948      10.51476625      14.35354428       2.49700000       0.40560573       0.32108931      -0.30446503
Fe      16.08367193      16.00708023      12.95069693       2.82400000      -0.20554023       0.42786204      -0.06658993
Fe       9.19695379      10.15613194      11.75878412       2.54000000       0.00725500       0.03610761       0.08339896
Fe      13.61177430       7.26611952      11.14059850       2.24600000       0.01421940      -0.26476457      -0.13621979
Fe      15.84481466       8.53038934      10.17507027       2.43900000       0.28412427       0.19694573       0.19572898
Fe      11.45621913       7.03632859      15.41455649       2.68900000       0.05969898       0.14383548      -0.21886272
Fe      14.12787268      14.49090468      12.89058365       2.30900000      -0.40433057       0.24170158      -0.44786461
Fe      16.95072838      12.90474447      10.19368856       2.55600000      -0.25380787      -0.08334532       0.30874110
Fe      14.22406926      11.74701873       7.05653407       2.44900000      -0.19636462      -0.45858888       0.76496620
Fe      11.07746402       6.31914781      11.63706042       2.55600000       0.25697081       0.33738176      -0.15077383
Fe      10.88201644      17.65851615       7.21606524       2.83700000      -0.14897875       0.12536148       0.00055266
Fe       5.23864028      11.90969534      11.86635545       2.76700000      -0.27175691       0.22115416       0.01848624
Fe      13.86685121       7.61182391       6.36900430       2.79600000       0.08482162      -0.20920367      -0.26483191
Fe      11.70555370      16.72510045      14.60707806       2.73600000      -0.32089822       0.07676689       0.00764303
Fe       5.03031534      11.90175350       9.42730754       2.93600000       0.10211630       0.06048743      -0.06714414
Fe       8.85231615      14.34330455      16.32234017       2.74200000      -0.14735322       0.00923116       0.22049543
148
Lattice="23.106563620000003 0.0 0.0 0.0 23.48134707 0.0 0.0 0.0 23.789839120000003" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="9.838908247529298 2.7275396723808343 1.7533982842967375 2.7275396723808343 5.5222301516558785 -0.974206122534821 1.7533982842967375 -0.974206122534821 0.3091983920215192" energy=-1098.60539734 stress="-0.0002580298542825922 -7.153097137491323e-05 -4.5983669367995815e-05 -7.153097137491323e-05 -0.0001448230032742218 2.5548999697399657e-05 -4.5983669367995815e-05 2.5548999697399657e-05 -8.108868792201515e-06" free_energy=-1099.02374562 "energy_our GAP"=-1103.2370864118664 "binding_energy_our GAP"=-3.9735333997835376 "energy_GAP Dragoni"=-512089.287497222 "binding_energy_GAP Dragoni"=0.723992439317044 "energy_EAM Mendelev"=-521.2832913826855 "binding_energy_EAM Mendelev"=-3.522184401234362 energy_Finnis-Sinclair=-538.8545567670617 binding_energy_Finnis-Sinclair=-3.6409091673450114 pbc="T T T"
Fe      16.99197112      12.31036372       9.70736927       2.74800000       0.26075067       0.09916495      -0.07164643
Fe      13.09309586      11.63009874      15.04719700       2.14400000      -0.00507483       0.02843216       0.29403001
Fe      13.07078090       9.57850566       8.71870025       2.19100000       0.11411617      -0.00537089       0.04338145
Fe      11.96381495       5.49654626      11.70097135       2.75100000      -0.21927827      -0.08680606      -0.19567304
Fe       9.08086710      14.95208058      11.40961776       2.53800000       0.24419895      -0.03715503       0.24535206
Fe      16.72594733      12.33502984      12.52127396       2.51800000      -0.06526653       0.06904801      -0.11743840
Fe       7.88783040      10.61124124      14.98480860       2.43900000       0.38553748       0.28484278      -0.21960972
Fe      12.79016776      13.85628255      11.41607137       2.14500000       0.42938222       0.11039124       0.06233612
Fe      13.66212458       7.25517021       8.31781127       2.88000000       0.13816539      -0.17600634       0.17095022
Fe      15.00746397      14.17134418      12.62665397       1.94800000      -0.22945830       0.43389925      -0.16337993
Fe      15.75187889      10.46184618      11.42336284       2.40900000       0.26262259      -0.28350847      -0.22670037
Fe      13.81706918      11.19414471       6.82625898       2.61000000       0.05332140       0.20782610       0.43687700
Fe       6.53565794      11.81682834      13.16123185       2.28100000      -0.34223685       0.11732948       0.43108043
Fe      10.22007483      14.57293582       7.34812347       2.23500000       0.09296671       0.37347679      -0.10051679
Fe       9.01508733       7.16070336       7.99858184       2.92100000      -0.08569101       0.04261531       0.08770362
Fe       9.73915533       8.36512726       9.91499319       2.36400000      -0.56436770       0.32279237      -0.22777139
Fe       8.91522072      12.73112758      13.34374044       2.31200000       0.13561562      -0.04589652      -0.09653518
Fe      16.93847235       9.83596438       9.29644947       2.79800000       0.15899664      -0.31633910       0.09890432
Fe      15.19799951      12.89751604      14.48169520       1.97500000      -0.34604056      -0.20149605       0.55040404
Fe       7.36587844       9.08399069       8.94032559       2.91800000      -0.17388136      -0.15372040       0.42036705
Fe      11.75186036      15.40134475      15.04915593       2.51100000      -0.23799569       0.09649269       0.18815901
Fe      12.97127784       8.51163575      17.83860543       2.82400000       0.26812607      -0.27989613       0.27255470
Fe       7.68810963      16.43296902      10.30546971       2.79000000      -0.19921935       0.37208888      -0.10529522
Fe       9.08761526      14.75984496      14.38351360       2.40000000       0.06507272      -0.27901457      -0.18428690
Fe      14.02082442      11.86095841      12.33085575       2.41900000       0.06449660      -0.18469821       0.40584086
Fe      13.28622008      13.73152128      16.35960291       2.58600000       0.02371553      -0.10206919      -0.01193702
Fe       7.74159189      12.72161962      11.22631499       2.29400000      -0.14785501       0.03510297       0.13790347
Fe      13.84314470      13.34474993       5.70079755       2.91200000      -0.30983667       0.03212287      -0.17028301
Fe       5.00000000      13.56518537      13.72004555       2.90500000      -0.15740275       0.15416534       0.47477406
Fe       9.83621122      16.32827535       9.25563986       2.43400000      -0.00281337      -0.18972212      -0.11705374
Fe       8.50222626      13.79583147       9.15711828       2.55600000       0.22262829      -0.02897055      -0.24889622
Fe       9.29394234       6.49416791      14.48457127       2.75600000      -0.03739641      -0.44331883       0.25504281
Fe      10.43730012       8.54502090      18.14140688       2.83500000      -0.00927913      -0.31958683       0.16374754
Fe      11.03972362      13.11322495      14.67631615       1.69500000       0.50580940       0.15127340       0.42736042
Fe      13.02962883      13.67708353      13.79452481       1.58000000      -0.22525770      -0.17336750      -0.13947468
Fe      14.57445616      15.24440597      14.81228380       2.28500000      -0.27221310       0.68253505       0.57535763
Fe       6.37654610      10.53525235      11.07080206       2.66600000      -0.34134975      -0.37162899      -0.08963362
Fe      14.74780524      15.71300473      10.95637254       2.25700000      -0.31752233      -0.14611447       0.02830591
Fe      17.19005033       9.71731548      13.31754468       2.65300000       0.29541404       0.06511571      -0.14387183
Fe      15.29681252       9.69970091      18.08211292       2.94000000      -0.18917157       0.01363116      -0.02812894
Fe       6.90835581      13.22319121      15.11932596       2.53400000       0.16490407      -0.10002263      -0.71418254
Fe      10.34918315      10.70130765      14.55590638       2.61600000      -0.09544246      -0.02640633      -0.02971349
Fe       8.11123476      14.57682490      16.79164695       2.86700000      -0.07789863       0.18091352       0.30738764
Fe      10.08950926       7.17338086      12.12677981       2.43800000       0.03489401       0.34920093      -0.19667027
Fe      16.59270076       9.70301194      16.01266929       2.77500000       0.40427218      -0.06573378      -0.10033681
Fe      12.14648707       7.80067042      10.25651027       2.42400000      -0.39970619       0.00794379       0.14404862
Fe      11.58605730       5.91026329      14.04416374       2.78000000      -0.00309687      -0.35634341       0.09407282
Fe       5.69751539      10.93865294      15.39787076       2.95500000       0.13391481       0.09392634      -0.17544450
Fe       6.40767499      14.45903062      10.21030664       2.68100000      -0.06107545       0.38268251      -0.05531639
Fe       7.91074174       8.65760660      11.34167273       2.31600000       0.10757952       0.06975082      -0.15593290
Fe      12.67340850       9.82545425      13.78458168       2.30100000       0.21802753      -0.23339796      -0.63807161
Fe       9.26308637       8.49660323      16.00182413       2.41600000       0.07597705       0.24323178      -0.03861812
Fe       9.66381803      17.67947992      11.30510047       2.73100000      -0.25631242      -0.17519872      -0.26074117
Fe       6.94544948      15.71697702      14.89463103       2.87100000      -0.25084150      -0.02551368      -0.00501031
Fe      10.50021525      14.54623672      16.88963907       2.55000000       0.32818204       0.11689081      -0.57813796
Fe      16.01061777      16.79364392      15.72108894       2.92900000      -0.15598015      -0.36988290      -0.49972842
Fe      10.07969026      12.24104303       8.20555805       2.52400000       0.35531534       0.02795359       0.04009675
Fe       9.41323806      10.53408209      17.17736070       2.39700000       0.07306188       0.24737958      -0.12957709
Fe      14.92679599      15.60424040      17.58598695       2.79600000       0.18978074      -0.09281664      -0.31395171
Fe      14.07980380       6.57797809      10.99541572       2.80600000       0.49263630       0.06185663      -0.03675554
Fe       5.18638549      12.75450251      11.44662844       2.82300000       0.05468140       0.12992323       0.00910536
Fe      14.32896898       6.28559510      13.36497353       2.87500000      -0.26808879       0.07988671      -0.13994258
Fe      12.44754180       7.66578742      12.60244402       2.30400000       0.17432370       0.56752521       0.02721939
Fe      17.33269945      11.78776009      14.82302314       2.89400000       0.05367819       0.27149018       0.17662454
Fe      14.11210657      18.00585947      14.04523542       2.83500000       0.05554491      -0.27291290      -0.02113327
Fe      11.29336129       7.97899899       7.98301590       2.56400000      -0.18890121       0.49988521       0.03222566
Fe      10.93799644      14.19716372       9.70088945       2.45800000       0.71276128       0.10695451      -0.15274790
Fe      11.01568590      10.35114894       9.62347801       2.27300000       0.14052975      -0.58563722       0.27392719
Fe       8.56851918      13.38360910       6.40755218       2.74600000      -0.30669188      -0.12264908      -0.20973136
Fe       8.02185091      15.74489993       7.72548649       2.84000000      -0.07757642      -0.32114617       0.09542889
Fe      11.03295490      17.05256260      16.92244936       2.86800000       0.15802812      -0.04760761       0.08720112
Fe       8.55219124      10.74612391      12.34573266       2.23800000       0.29937252      -0.17276995       0.31341647
Fe      14.82202324      11.01497735       9.29939979       2.32700000      -0.11711214      -0.03005062       0.01369746
Fe      11.93341048      16.21723922      10.85783013       2.64200000      -0.09735604      -0.20426375      -0.32898418
Fe       9.22120854      16.75321564      15.43692906       2.66200000       0.15714534       0.08067276       0.12047808
Fe       6.89900515      14.51236986      12.70485255       2.61600000       0.21576102      -0.40858718       0.06845486
Fe      14.86911415       8.59681696      10.00203869       2.44300000       0.17658448      -0.02196068       0.44258340
Fe      11.35732058      12.01031911      16.69636360       2.17400000      -0.49709369       0.26684839      -0.09978603
Fe      13.08419400       8.76684860       6.41942905       2.78800000      -0.03988467      -0.06844824      -0.41006355
Fe      15.20689463       9.21873423       7.55987791       2.78000000       0.28414694      -0.43803087       0.05589134
Fe      15.36986877      11.78575306      16.60722983       2.59400000      -0.20146493      -0.55216466      -0.27627474
Fe      13.41609055      16.90026074      16.13449006       2.67300000       0.13322145      -0.18796101      -0.22754927
Fe      15.88904369      14.89715910       8.94745077       2.78900000       0.40325137       0.34183880       0.22430875
Fe      16.99087540      14.42182006      11.24344242       2.90600000      -0.18790007       0.12787313       0.03251131
Fe       6.54768354      13.85047436       7.71505926       2.81600000      -0.17416457      -0.19058484       0.04001698
Fe      12.66654611      12.07429379       9.63342920       2.55900000      -0.04889481       0.14095558       0.11639529
Fe       9.13753105      12.61871368      15.80285632       2.20900000       0.09965838      -0.08299341       0.33230143
Fe      10.22035516      12.39034815      10.95108972       2.33200000      -0.84053701       0.23516445      -0.48630488
Fe      10.91643453      14.15404660      12.62311574       1.69400000       0.03035720       0.41605254       0.17618898
Fe       8.04252028      16.72150032      12.94934068       2.71000000       0.13634380      -0.07779730       0.12170778
Fe      13.34073269      11.12845675      17.75593065       2.47500000       0.22979036       0.16002037      -0.37570621
Fe      13.03751786       9.96662379      11.20045518       2.62200000       0.09434731      -0.08639910       0.07123586
Fe       7.07002971       8.04123646      15.08901279       2.77400000      -0.06259530      -0.15480634       0.25497040
Fe      15.77168266      16.45068195      13.05038290       2.78200000       0.02852559       0.42518604       0.11154000
Fe       9.55760319      12.79217155      18.24674422       2.83500000      -0.25446388      -0.23325376       0.39866872
Fe      10.65522859       8.87293857       5.79697890       2.87600000      -0.26668767      -0.07301299      -0.00613757
Fe      11.70577756       9.60534455      16.33426786       2.40100000      -0.15380382       0.22404481      -0.56946100
Fe      11.25927039       7.01878093      16.37849073       2.82600000      -0.09234549      -0.22502211       0.33242005
Fe       7.76573945      11.49173224       7.59680595       2.68100000      -0.21920624       0.08690680      -0.00520457
Fe      12.35836584      13.42945347       7.64710617       2.43800000       0.04665541      -0.10284028      -0.09848564
Fe      14.05849661      16.98160947       9.06839672       2.85900000      -0.08860171       0.40895029       0.10907801
Fe       8.24981841       6.41410937      10.47933462       2.85000000      -0.15224664       0.05914805      -0.14330909
Fe      11.59909809      11.75078836      12.62082624       2.48200000       0.35231807      -0.34832373       0.44847727
Fe      15.23995382      10.64468804      14.08613238       2.32500000      -0.10856033      -0.17601663      -0.18522674
Fe       9.38243297       9.63334731       7.79841871       2.42900000       0.22017314       0.06926783      -0.33235788
Fe      11.26005714      10.72242290      18.78983912       2.81300000      -0.09074469      -0.08404125       0.04817787
Fe      12.07964966      15.16316572       5.85919663       2.88800000       0.05514941       0.14846374      -0.17544868
Fe       6.48812598       9.34498579      13.25263027       2.71600000      -0.42209911      -0.01222650      -0.18249607
Fe      15.95231598       7.97073405      14.56063119       2.75100000      -0.31737061      -0.33262383      -0.04402762
Fe      10.99407749       8.28999501      14.34986209       2.16100000      -0.12794432      -0.25420033      -0.48896427
Fe      16.36576564      11.35016655       7.40211579       2.89000000       0.01337682       0.03371102      -0.19163240
Fe      11.99300611      13.14924808      18.66880817       2.73800000       0.03806853       0.10704220       0.08295685
Fe       6.31515426      12.13043842       9.36344947       2.61300000       0.12813719      -0.03289092      -0.43278928
Fe      13.91787922      17.81569420      11.53518337       2.78200000       0.21880012       0.28489016      -0.24987851
Fe      16.21360648      14.07091620      16.26268549       2.72000000      -0.06251950       0.28056446       0.62139435
Fe      16.96328907      14.56876714      14.06197450       2.83000000       0.48319762      -0.02110872      -0.26787885
Fe      10.11475658      16.84362295       6.86860221       2.93900000       0.18040570       0.15595355       0.06366032
Fe       9.47911688      18.48134707      13.77361255       2.85800000       0.29450270       0.29014475      -0.37869142
Fe       8.85445086       8.77329380      13.58770851       2.21000000      -0.01347709       0.10893651       0.11601293
Fe      11.67205629      17.87451016      14.68953480       2.62700000      -0.24975356      -0.00200748       0.08621325
Fe      13.41133166      14.63403536       9.33864757       2.22000000       0.19434901      -0.06621068       0.03146899
Fe      14.44702612      13.32665735      18.34222276       2.83000000       0.06216131      -0.02488998       0.14608880
Fe      12.55306255      15.37944764      17.89290749       2.71600000       0.05129982       0.02652192       0.09399053
Fe      18.10656362      10.79861054      11.27642875       2.86000000       0.06014681      -0.11773161      -0.00069371
Fe       7.37468124      11.97938633      17.20972753       2.82400000      -0.45310557      -0.02921932       0.07861086
Fe      11.26732621      12.79132939       5.70407374       2.75000000      -0.28877035      -0.14648047       0.08544882
Fe      14.99505325      13.12378494      10.47567914       2.31400000      -0.20162504      -0.01514811       0.43529833
Fe       9.56529343      11.12792417       5.84034106       2.83300000       0.00127361      -0.21602417      -0.11173135
Fe      13.23844991       7.53334330      15.12774119       2.52600000       0.21804468       0.45752979      -0.23002380
Fe      11.59525297      18.10026029       9.49914399       2.94300000       0.07848153      -0.17643535       0.42278334
Fe      10.61131533       9.60742637      11.90524349       2.47100000       0.39624159      -0.48300859       0.53124675
Fe       8.62171133      10.88338112       9.85713173       2.49500000      -0.26683771      -0.19136359      -0.12257099
Fe      11.74820628      18.32098105      12.28330160       2.76100000      -0.05576377       0.25525573       0.16222449
Fe      10.50531209       6.05112696       9.77598586       2.83700000       0.19450415      -0.25727772      -0.03315438
Fe      12.14870815      10.59837409       5.00000000       2.84400000       0.08244633       0.12957998      -0.13763607
Fe      10.50742299      16.36813871      13.13110245       2.26200000      -0.17038415       0.24881592      -0.02258242
Fe      14.83835388      13.06352451       7.99952653       2.29400000       0.01946893      -0.16344074       0.03684388
Fe      14.63161271       8.68046916      12.76466824       2.40800000       0.32987492      -0.18854056      -0.19983006
Fe      13.06684717      16.07822829      13.06026287       2.58300000       0.07335269      -0.14022829      -0.23837090
Fe      16.59433052       7.93939130      11.66394185       2.99900000      -0.45397600       0.43376076      -0.01596078
Fe      15.07325990       7.58347526      16.77585458       2.87600000       0.03433202       0.30571551       0.20227170
Fe       9.51306626       5.00000000      12.15553450       2.91200000       0.10106888       0.21835699       0.14760800
Fe      14.19939468      15.30447539       7.13750858       2.77800000       0.06421422       0.21712064      -0.23577450
Fe       7.26774637       9.50732953      17.04528940       2.83900000      -0.36314504       0.08868844       0.03541754
Fe       7.54057662       6.83990226      12.88612719       2.83200000       0.00913076      -0.22223106      -0.12782907
Fe      14.13578916       9.60641881      15.89995817       2.34100000       0.13901049      -0.12393116       0.13127144
Fe      12.04571140      16.13532860       8.08623910       2.45300000      -0.41419336      -0.37828715       0.24813442
Fe      11.55137206      10.64922357       7.28722165       2.29500000       0.09712758       0.17106659      -0.10654368
149
Lattice="23.689545719999995 0.0 0.0 0.0 24.167982960000003 0.0 0.0 0.0 23.610725740000003" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="13.280021064307148 -0.5610913676335766 0.13132892356853326 -0.5610913676335766 4.063178036452416 3.1106182615227262 0.13132892356853326 3.1106182615227262 12.597773566197434" energy=-1105.34988441 stress="-0.0003446010963038015 1.455966820209389e-05 -3.4078327751866295e-06 1.455966820209389e-05 -0.00010543474284105595 -8.071692491395017e-05 -3.4078327751866295e-06 -8.071692491395017e-05 -0.00032689756747198193" free_energy=-1105.75866646 "energy_our GAP"=-1110.6217759389644 "binding_energy_our GAP"=-3.9730661842746793 "energy_GAP Dragoni"=-515549.31754003884 "binding_energy_GAP Dragoni"=0.7242119731608909 "energy_EAM Mendelev"=-524.859832387142 "binding_energy_EAM Mendelev"=-3.5225492106519596 energy_Finnis-Sinclair=-542.8634458483433 binding_energy_Finnis-Sinclair=-3.643378831196935 pbc="T T T"
Fe      11.53154893      12.67159068      14.05860212       1.78200000      -0.18967489      -0.49054836      -0.19875267
Fe       5.49350570      11.97968011      13.57167082       2.79400000      -0.42080749      -0.36967301      -0.15452674
Fe      11.12279489      15.99635995       7.03772487       2.68600000      -0.18492189       0.40364884      -0.14429745
Fe      11.04943929       9.27734526      17.33772135       2.86300000      -0.52855071       0.21914393       0.02067734
Fe      10.65201496      10.00151714       8.28660081       2.46300000       0.02699213      -0.03559438      -0.27480479
Fe       6.73303788       7.85550262      12.35267574       2.88100000       0.37443207       0.31326250      -0.04902792
Fe      13.11843593       5.92758847      12.57283997       2.66200000       0.13955251       0.29077241       0.17292004
Fe      10.14450361      13.45666161       6.22494391       2.79500000       0.00217485      -0.08202601      -0.33425701
Fe      16.37803565       8.84785506      15.30500476       2.73700000       0.38696896       0.19551134       0.12068105
Fe      18.04740892      13.46921597      11.36692763       2.78500000       0.36450686      -0.07907758       0.26508600
Fe      17.84994122      14.28576922       9.07462439       2.93200000       0.01108848      -0.17433885      -0.13172467
Fe      15.85585882      10.51819826      17.00915886       2.69200000       0.27179670      -0.08354216       0.09894354
Fe      11.95098255      11.80946018       7.45998655       2.41300000       0.22805728       0.35792646      -0.10548428
Fe      11.24502663       9.62704497      11.15257613       2.63100000       0.33330351       0.08789954      -0.34067041
Fe       9.06886722      15.05500460       7.82303157       2.72300000      -0.09605409       0.22943952      -0.01676579
Fe      10.10799471      13.52877448      12.15879963       2.49100000      -0.03242202      -0.34117716       0.14034325
Fe       7.62519814      12.69857997      12.85249171       2.12400000       0.07236281       0.18562101      -0.46199723
Fe      17.60705983      11.66404446       9.64381540       2.65100000       0.34525699      -0.17344591       0.17724952
Fe      14.12730148      17.04948035      10.19903296       2.36100000      -0.04654188      -1.02758939       0.09262888
Fe      16.64928992      15.66692943      10.91383039       2.63600000      -0.27204487      -0.14298589      -0.01698090
Fe      13.20530387      15.48708609       8.34091431       2.51000000      -0.12038515      -0.11401941       0.06959947
Fe       9.47502878       5.81342943      11.01785572       2.78400000      -0.36477352       0.11117887      -0.18890024
Fe      11.16297401      17.63743833      13.14073435       2.73500000       0.06729566       0.14868008       0.15512952
Fe      14.45652669       5.83707812      10.47202070       2.79600000       0.22682400      -0.24465297      -0.13094538
Fe      10.39973984      11.53526786      17.79905781       2.80500000      -0.06466085      -0.05069925       0.19257793
Fe      10.78924262       5.00000000      12.90059262       2.89300000       0.07614452      -0.17081774      -0.02309307
Fe      12.93587098       8.36298397      13.09898112       2.18600000      -0.18436565       0.34009590      -0.09723450
Fe      10.07408030      14.20259274      18.20268442       2.89400000      -0.33214303      -0.34331029      -0.03856037
Fe       8.38472723       9.87161131      16.64303685       2.74000000      -0.05079562      -0.15717831       0.38320656
Fe      12.24220322      15.05163329      17.81451045       2.73100000       0.12540760       0.19272642      -0.02840571
Fe      13.94449156      13.13625745       8.53467217       2.59600000      -0.10147232      -0.04651121      -0.09043993
Fe      12.28090011       8.67956076      15.50344143       2.39700000      -0.07357528       0.44383658       0.31226374
Fe       8.41891811      12.39005459      16.60459406       2.71900000       0.08091914      -0.01723526       0.55447361
Fe      12.87018191      14.14515684      15.56882622       2.42300000      -0.32934736      -0.19960870       0.12624555
Fe      12.61459481      12.71394580      17.95919957       2.67800000      -0.26237477       0.14574562       0.03663941
Fe      15.02782799       8.22580742       9.36985578       2.63400000      -0.31003567       0.28627072       0.17373138
Fe      10.36718904       5.81033257       8.48268343       2.95100000      -0.10068716       0.33098534       0.03807917
Fe      18.00288765      10.98136097      15.79999672       2.85500000       0.27382695      -0.05642449       0.19235703
Fe      14.40136069       8.20481318      16.67997552       2.86200000       0.01977112      -0.04723445       0.24005120
Fe      12.90172602       7.74574479      10.72598193       2.13200000       0.30311361      -0.06087789       0.08506719
Fe      14.17525035      14.71478116      10.53382758       2.13200000       0.16404191      -0.13704172       0.58421949
Fe      12.81857220      11.36068529       9.67441144       2.20200000      -0.52607447      -0.00501339      -0.06522395
Fe      16.15314414      12.51686050       7.86603797       2.83900000       0.07559327       0.30685928      -0.54133689
Fe       7.52774344      16.69444136      12.36001584       2.86300000      -0.05988120       0.29849317       0.04574791
Fe      12.96312289      16.30391414      14.23235822       2.42400000       0.45027370       0.00483696       0.14285172
Fe       9.18558491      16.89913123      14.26990629       2.78800000      -0.12333979       0.19696537       0.09677390
Fe      11.85020146       5.49796821      10.46118085       2.71800000      -0.18119375      -0.27762545      -0.12689469
Fe      13.41718572      10.29570180      17.59506241       2.76200000       0.01240463       0.07583315       0.34107557
Fe       7.61601051      14.57584215      11.28068610       2.29800000       0.15901816      -0.18064334      -0.08279077
Fe       9.56098620      14.16933533       9.96103036       2.20000000      -0.17872517       0.13955903      -0.26745276
Fe       5.91011561      12.72285575      11.17097775       2.73000000       0.01093777      -0.08156457      -0.22685439
Fe       8.41295366      16.35271251       9.79503916       2.74700000      -0.02263790       0.18950685      -0.10480638
Fe       9.01937412      12.33047833       8.09273583       2.54100000       0.45582016      -0.30653972       0.25186127
Fe       9.64245169      10.95977070      12.57830706       2.65100000       0.10202022       0.21001941      -0.04346831
Fe      14.39681010      12.34375092      16.19005785       2.31500000       0.14186695      -0.28528577       0.24091265
Fe      11.09039086      16.06662125       9.56392491       2.46400000       0.10588348       0.03548862      -0.00818579
Fe       7.28308525      13.74911249       9.03991616       2.82400000      -0.33890038       0.10733178      -0.14256308
Fe       9.91032460      16.01100755      11.80809557       2.46400000      -0.33797136      -0.25432720      -0.11021424
Fe      10.72044866      13.36632673      16.25077663       2.15700000       0.10726738       0.25739383      -0.39527174
Fe      10.59077325       8.86900053      13.54562659       2.10200000       0.26242102      -0.09619040       0.13385461
Fe      14.45723111      10.53693574       7.63195824       2.45600000      -0.07748531       0.11343477       0.20136604
Fe      11.65925149       6.68405922      14.48687764       2.80200000      -0.28743429      -0.47534982      -0.25910497
Fe      13.92355063      10.02770046      11.43187112       2.49500000      -0.45168892      -0.03933851       0.27831733
Fe      16.48285896      15.63348836      16.27831185       2.90900000      -0.05841450       0.04931026      -0.31910965
Fe      11.11985556      16.15570743      15.99465066       2.80600000      -0.13184375      -0.02698369       0.35644565
Fe      17.01878172      15.88700561      13.37642534       2.80200000       0.23766498       0.26261240       0.06605882
Fe      14.94976095      12.09183193      18.61072574       2.87000000       0.08033915      -0.08327208      -0.05757591
Fe      13.61368392      18.07094877      12.48931329       2.78800000      -0.18632449       0.35773379       0.06986953
Fe      15.98373698      13.72227306      12.66415748       2.58000000      -0.25421760       0.00826752       0.04783719
Fe       9.78253758       7.97449436      15.60990302       2.75900000      -0.06921948       0.03686851       0.48523953
Fe       9.98602838      10.98399118       6.16824435       2.80100000      -0.05931750      -0.44427259      -0.00637993
Fe      11.81695796      18.11153801      10.66049642       2.70900000      -0.07481268       0.07347413      -0.00185224
Fe      14.20353274      10.06002186      15.24462555       2.31900000       0.33121962      -0.23664634      -0.13096888
Fe       9.13179558       6.76596002      13.54416356       2.81900000       0.05120261      -0.03377597      -0.13267930
Fe       9.37945879      18.19585806      11.21605018       2.88400000       0.26291996      -0.32562666      -0.17236251
Fe      10.67666667       7.78299582       9.61586986       2.52900000      -0.13909132       0.10512049       0.04564544
Fe       9.99256555      17.79827279       8.60573561       2.84500000      -0.00847908       0.23769085      -0.06239865
Fe      14.13936209      12.52729771      11.36694919       2.09000000       0.00788517       0.10422344      -0.35840992
Fe      11.61074700       7.84514836       7.17514699       2.75400000      -0.12512612      -0.23823517      -0.04744785
Fe      16.90695710       7.60281761      13.04657768       2.75000000       0.14170959       0.07476039       0.30587297
Fe      14.14090833       8.22180834       7.06314251       2.87900000       0.04534768      -0.17382104      -0.20454693
Fe      10.55452909      11.87642834       9.93195462       2.37200000       0.08012554      -0.14432278       0.36134068
Fe      13.11743091      14.09764200      12.98611560       2.35500000       0.11459051      -0.13232365      -0.40331490
Fe      18.28086239      12.18124582      13.39392818       2.67700000       0.28216667       0.13040860       0.15292332
Fe       8.40826668      12.20565064      10.70806743       2.27000000      -0.13376398       0.06476495      -0.10950518
Fe      17.48894938      13.99031502      14.73215465       2.66400000       0.16953039      -0.19495757       0.26035733
Fe      14.00902113      12.04939080      13.76158970       2.35900000       0.11560305       0.08181851       0.01492138
Fe       6.71530035      11.32289525       9.36990766       2.70700000      -0.28731863      -0.21163357       0.00846223
Fe      14.54990667       7.30830831      14.36824050       2.70400000       0.16561197       0.05660873       0.32086376
Fe      12.50087174      14.06893190       6.23522186       2.57000000       0.32305803       0.10361086       0.20169483
Fe       6.98630528       8.29784894      15.48680637       2.89800000       0.08062987       0.38685699      -0.08502453
Fe       5.00000000      10.52089640      11.44335137       2.88200000      -0.28321715      -0.18951007       0.02257921
Fe      18.68954572      10.72666089      11.50365041       2.83100000       0.37248252       0.17141332      -0.02749183
Fe      16.58564272      13.01371586      16.78836131       2.75800000       0.25461386       0.06191789      -0.11056521
Fe       6.85120530      13.49084242      15.09100764       2.72900000       0.02506896      -0.18297881       0.21310422
Fe       8.83574585      14.88043774      15.92939052       2.73900000       0.27933827       0.12527390       0.05461141
Fe      15.38724409       9.68329839      13.28885148       2.40900000      -0.44008899      -0.28010675      -0.42230935
Fe      13.02882771       6.60764755       8.64969266       2.69300000      -0.27630192       0.05109484      -0.49889061
Fe       8.44499274      14.81819167      13.49924474       2.18900000      -0.14927835       0.18766167       0.42965353
Fe      10.87091890      15.04783288      14.02893719       2.46600000      -0.08168272      -0.36106518      -0.30709974
Fe       6.85754508      15.95594105      14.84149717       2.90000000      -0.05791134       0.22072677       0.02825722
Fe      15.10523485      14.45027437      14.81483545       2.58800000      -0.23450981      -0.00946070      -0.09902341
Fe      11.99701219      13.90739457      10.54861221       2.37300000       0.09456990      -0.22168093       0.12708217
Fe      14.64515762      14.26076497      17.60505706       2.69100000       0.01334502       0.11102724      -0.25332037
Fe      15.51331329       5.63995390      12.74544161       2.87400000       0.22121880      -0.13789456      -0.16318990
Fe      14.04810508      12.23907976       6.08096626       2.79500000       0.27787983      -0.13101281      -0.23005642
Fe      12.50217234      17.87734744       8.25058619       2.81400000      -0.04558425      -0.18163136       0.05944817
Fe      13.23534263      16.44682800       6.04214010       2.87000000      -0.01230999       0.08783522       0.15522739
Fe      16.69864528       6.88366549      10.63641345       2.91800000       0.08648355      -0.15516925      -0.01458423
Fe       7.98063034      10.27793891       7.48475876       2.82400000      -0.00790866      -0.14725727       0.17767630
Fe      14.72566232      15.85570421      12.52244395       2.30100000      -0.08616672       0.09391147       0.21036996
Fe      12.24007789      11.43667230      15.94672459       2.25000000       0.06661865      -0.19125334      -0.01942413
Fe      11.87627876      11.99634552       5.00000000       2.82600000      -0.14897968       0.22209956       0.08056320
Fe       7.19528031      10.42719123      11.99310824       2.46200000       0.41937760      -0.07944737      -0.06990929
Fe      12.34144042      15.99225982      11.80268339       2.43200000       0.02331734       0.17265495       0.00382715
Fe      15.72980604      15.31241887       8.72540392       2.40500000      -0.09745955      -0.07593626      -0.02048748
Fe       8.34032895       9.08188826      13.83259081       2.19000000      -0.41102936      -0.47855013       0.41898082
Fe      16.77938289       9.30493363      10.99688242       2.60800000      -0.10460006       0.16044415       0.25577188
Fe      10.11477518      10.62331490      15.31097918       2.55500000       0.08728444       0.02429837      -0.40058801
Fe      14.83865583      14.61782210       6.68990645       2.81400000       0.17659748      -0.01198897      -0.30705501
Fe      12.48143583       9.93936085       6.19206455       2.79500000       0.09344033      -0.20400479       0.12860037
Fe      15.26208977      11.00921390       9.79100916       2.25500000      -0.22239459      -0.15049299      -0.41457110
Fe      16.72146724       9.68906130       8.46666450       2.91500000      -0.09501288      -0.06087894      -0.18191781
Fe      15.29526223      17.15435394      14.42396179       2.80500000      -0.01465568       0.05081745       0.20670197
Fe      14.76382403      17.26582133       7.69670736       2.76500000       0.19638355       0.25899164      -0.12878842
Fe       8.92645258       8.35969220      11.54227040       2.47200000      -0.14430886      -0.24589324       0.27967692
Fe      15.98506808      13.31986432      10.16264037       2.16200000       0.21632283      -0.21765362      -0.18206443
Fe       9.24389768       8.19880687       7.59888384       2.75500000      -0.15036990      -0.03733210      -0.07981608
Fe      14.89779601       7.79225226      11.87171953       2.11600000       0.33287017      -0.31425324       0.08815067
Fe       5.74215014       9.55387626      13.81737330       2.78500000      -0.29714442       0.05390946      -0.00306074
Fe       8.80376642       9.88656409       9.75306123       2.55000000      -0.03334268       0.24091218      -0.07350926
Fe      12.24856747      10.43359078      13.73511393       1.90600000      -0.09182422       0.48916580      -0.80854122
Fe       5.94941740      11.00908931      16.07404898       2.93900000      -0.02429188      -0.04580818       0.17229480
Fe      16.34874087      11.48335489      11.98833039       2.48400000      -0.02355712      -0.25794760      -0.29739826
Fe      15.88102829      17.86530001      11.90146666       2.83200000       0.30105079       0.17630301      -0.03373867
Fe      16.36923006      17.63727379       9.48326433       2.86400000      -0.18721621       0.16749087       0.14004223
Fe       6.58905354       8.95370120      10.19259063       2.75500000      -0.12383842       0.17610971       0.04404382
Fe      11.96152373      11.87843591      11.90452310       2.13000000       0.33330780      -0.05668366       0.33851065
Fe      11.25773838      13.87545960       8.30605651       2.34700000      -0.06837399      -0.17611398       0.16793523
Fe      11.05233137       7.20847975      12.03477895       2.13000000       0.02019414      -0.33517527       0.22822904
Fe       5.93146975      14.53594008      13.06289474       2.88700000      -0.08432565       0.34053167      -0.14577985
Fe      17.75824688       9.81549682      13.52424265       2.62400000       0.08452799       0.12317975      -0.08151477
Fe      16.25564909      11.71433869      14.62504830       2.43700000      -0.71497070       0.22433250      -0.16034178
Fe       8.22964274       7.24621927       9.52478479       2.74900000       0.20902017      -0.02743655      -0.13641988
Fe      14.01426005      16.19670937      16.38679096       2.75500000      -0.13725740       0.35979804       0.18186006
Fe       9.28508283      12.80519554      14.39070951       2.14300000       0.10766790       0.33448458       0.64670264
Fe      14.20054783      19.16798296       9.84875707       2.94500000      -0.01966554       0.29699449      -0.02584985
Fe       7.56435623      11.07285991      14.63752771       2.16900000       0.46702732      -0.05753726      -0.46817172
Fe      12.81764459       9.15946330       8.87582087       2.36600000       0.02151617       0.57953663      -0.06427331
150
Lattice="22.758173650000003 0.0 0.0 0.0 23.94138495 0.0 0.0 0.0 22.95520978" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="11.216730230213733 3.7587455226073114 2.031699689327669 3.7587455226073114 11.202363751897964 0.25329121842816815 2.031699689327669 0.25329121842816815 14.087489220927612" energy=-1113.53869773 stress="-0.0002917477848145118 -9.776518266867973e-05 -5.2844623308586485e-05 -9.776518266867973e-05 -0.0002913741119046543 -6.588118852170934e-06 -5.2844623308586485e-05 -6.588118852170934e-06 -0.000366416387793043" free_energy=-1113.98133836 "energy_our GAP"=-1118.9603251143492 "binding_energy_our GAP"=-3.9789642626278496 "energy_GAP Dragoni"=-519010.33431291924 "binding_energy_GAP Dragoni"=0.7178503794634707 "energy_EAM Mendelev"=-528.2373254034462 "binding_energy_EAM Mendelev"=-3.521582169356308 energy_Finnis-Sinclair=-545.9446473251852 binding_energy_Finnis-Sinclair=-3.639630982167901 pbc="T T T"
Fe      16.07211246      14.44889981      15.81252079       2.90400000       0.18534967      -0.10400521       0.28267995
Fe      10.72876316      12.01017785      15.04137020       2.07300000      -0.03248154      -0.24521357      -0.35078944
Fe      13.09533571      12.52996182      11.72649764       2.01900000      -0.17147560       0.24716521       0.19191955
Fe      15.32184113      14.84330074       9.72107594       2.19600000       0.19575161       0.08970415      -0.00075813
Fe      10.20039483      18.25527635      11.57522246       2.74500000      -0.02535097       0.07593903       0.38829149
Fe      13.05967584       5.26012251      12.04984267       2.87000000      -0.16826086      -0.35658141      -0.01990529
Fe      10.79252204      14.11452797      10.90341818       2.35300000      -0.14309241      -0.18120094      -0.19572784
Fe       5.26253586      12.08427283      13.31383833       2.84300000      -0.36544305      -0.05525414       0.01953423
Fe      11.05363197      11.33283828       5.02200979       2.89000000      -0.50867539       0.28221376      -0.27021774
Fe      13.86059258      10.22315331       8.72397405       2.51700000      -0.07591373       0.13974722       0.11444767
Fe      10.16859499       9.51813344       6.54148111       2.66900000      -0.20390583      -0.10527046      -0.04477330
Fe      13.74208427      10.70463524      17.40556836       2.92400000       0.00806361      -0.15223876       0.09807125
Fe       9.45860602      13.98691280       6.05059630       2.96300000       0.13761211       0.19419194       0.20181728
Fe      12.29391066       8.48540703       7.12655063       2.67400000       0.00548728       0.11888640      -0.06611824
Fe       7.66737103      12.36541819      13.76116790       2.29200000       0.18845629       0.42861434       0.01580737
Fe       9.63190771      17.89386215      14.34330820       2.78300000      -0.21758053       0.31900149       0.08010134
Fe      15.89545737      13.81637083       7.59463823       2.60600000      -0.16374303       0.24598719       0.00329910
Fe       9.65932096      16.17374511      10.42214110       2.42400000       0.10008143      -0.14234770       0.35132972
Fe      16.76337992      17.08569276      12.70584201       2.84000000       0.22625504      -0.10941715      -0.10221282
Fe      12.97386166      10.41999246      15.31267144       2.41100000       0.06275096       0.38560888      -0.34740170
Fe       6.61409085      10.12753517      14.11692621       2.41500000       0.41776822      -0.19049464       0.46157180
Fe      15.52772102      10.08910814      15.10332316       2.73000000       0.34046106       0.11851252       0.09470893
Fe       8.49976045      17.87110305       9.47695009       2.87500000       0.15406398       0.10761308       0.02987849
Fe      16.24267519       9.14671564       9.00522445       2.64900000       0.08749910       0.04786102      -0.13609582
Fe      17.30376567      14.94056395      11.13134639       2.72700000       0.00089931       0.30430325       0.36958975
Fe       9.54747517      12.06264584       9.36720660       2.13300000      -0.00624381       0.59303000       0.51672242
Fe       8.60611513       6.51298026      13.47370198       2.78700000      -0.18158659      -0.33639637       0.01416600
Fe      13.80127539      17.03101176       9.83544642       2.58700000      -0.12837222      -0.20952187       0.05281933
Fe      13.40796336      14.69336771       8.04696053       2.46700000       0.56448771      -0.00535357       0.04305641
Fe      10.10847781       8.39184923      13.13991715       2.19300000       0.28542405       0.20446401      -0.53278030
Fe       5.69689645       7.62167417      10.99463670       2.84100000      -0.19927538      -0.00484777       0.06270554
Fe      13.17746461      16.27635880      13.84404344       2.09700000      -0.32599011       0.17772286       0.47265782
Fe       9.64087456      15.72879720      16.16253191       2.77800000       0.00493293       0.28334101       0.39075294
Fe       7.58179579       8.52474999      12.13278516       2.49900000       0.12169296       0.22574621       0.32850119
Fe      12.30378971       6.28583390      15.60338669       2.86500000       0.17029909       0.01844533       0.23747997
Fe       8.31425376      10.18311058       8.25535883       2.49100000       0.10734810       0.11528393      -0.40500659
Fe       8.76076121      12.46891093      11.63699089       1.94100000       0.49634225      -0.28800084      -0.33467695
Fe      16.60274287      12.51654617      14.17498165       2.69300000       0.17227183      -0.43295061       0.10107565
Fe      14.29130066      13.84628155      17.69017601       2.91700000       0.06058582      -0.33096341       0.27619821
Fe       7.98861775      16.11888618      14.50256829       2.66400000      -0.36970133      -0.02918164      -0.09179718
Fe      13.94589980       6.64798304      13.88484566       2.61400000       0.02515230      -0.35073963      -0.16897504
Fe      15.15325826       6.63677766      11.84383831       2.63600000      -0.17002723      -0.02339261       0.56366727
Fe      11.86744080      18.27996774      13.34680254       2.63200000       0.13053583       0.08441262       0.13425158
Fe      15.50948991      13.25042388      11.74206774       2.48600000       0.17634990       0.37843810      -0.19567251
Fe      13.20716629      14.54932099      10.55975481       1.88400000       0.06476860      -0.22408099      -0.25268193
Fe      16.79399988      10.31600930      12.99188962       2.71700000       0.08854471      -0.02382038      -0.09255425
Fe      14.50044439       8.52910121      10.56713282       2.29500000       0.48021493       0.14588111      -0.30747871
Fe      11.95235395      10.44815941      13.07598828       2.54300000      -0.20251639       0.18034954       0.41485621
Fe       5.00000000      11.71120006      10.90310707       2.88100000      -0.44130326       0.14966801      -0.27880483
Fe       6.21591906       7.71242268      13.78199154       2.94900000       0.10358202      -0.15276756      -0.17806704
Fe      11.36886812      14.44794324      15.06426701       2.25900000       0.32162391      -0.18648187      -0.33817391
Fe      13.81339082       6.20476557       9.90962690       2.60800000      -0.01549643      -0.07671914      -0.03074172
Fe       8.05992937      15.42737246       8.15866893       2.77100000      -0.07590210       0.60059731      -0.23314926
Fe      11.10500841      10.29040608       8.82220284       2.43600000       0.16090999      -0.19318165       0.52806235
Fe       7.67522458       7.84702349       9.51231557       2.56000000       0.04995775       0.14297876      -0.05626391
Fe       6.12536206      15.86349363      12.60939760       2.85200000       0.12095196       0.10576723       0.15915751
Fe      10.39257452      15.97162447      13.28290631       2.63500000       0.16341319      -0.24552913      -0.27801118
Fe      12.41710637      12.67861384      16.75143933       2.43400000       0.25857425       0.10452668      -0.06351171
Fe       8.30469478       8.62910199      14.78917316       2.36300000      -0.49623800       0.43371244      -0.06326538
Fe      12.56581286       7.71640540      11.90648844       2.53500000       0.14189886       0.06693620      -0.07628710
Fe       5.11209082       9.61220760      12.29942559       2.83800000      -0.34375011      -0.25209751       0.00187904
Fe      12.12077019      16.60936664      11.55376094       2.46300000       0.12299212      -0.34570561       0.02168245
Fe       8.42670621      14.09350614      10.02642562       2.21400000      -0.15844460      -0.01215110      -0.25777152
Fe       8.56977390      11.27995092      15.78135761       2.36000000       0.08620655      -0.29078613      -1.03081052
Fe       8.43361208       7.92322662       7.14722105       2.86400000       0.06061260      -0.13231252      -0.04953187
Fe      17.75817365      12.49543897      11.97939950       2.81400000      -0.17755443      -0.14528051      -0.00451730
Fe       9.28335083       9.03822110      17.06353748       2.81000000      -0.15683460      -0.19854074       0.15089526
Fe       8.83608563       9.91080461      10.54751897       2.41700000      -0.05814315       0.58514031       0.11955526
Fe      11.80769405      15.03009190      17.30847675       2.88100000      -0.11450136       0.29735836       0.54160439
Fe       9.23006516       5.93638665       9.18392884       2.96600000       0.03378087      -0.10638338       0.18221500
Fe       7.55773527       6.09136042      11.35217606       2.80300000      -0.24201667      -0.15663144      -0.11115567
Fe      13.61903321      11.83873873       5.00000000       2.86300000      -0.02664629       0.10436707       0.00664476
Fe      14.73980724      12.31922549      15.80079658       2.48800000      -0.17807415       0.29701045       0.00130260
Fe      14.39750596       7.80248372       8.09660505       2.74900000       0.20267875      -0.28583605      -0.10264298
Fe      10.24060082      14.20814416       8.26648048       2.51400000      -0.15131491       0.14217312      -0.21668884
Fe       6.43711536      14.21595115      14.32020254       2.69600000      -0.19291094      -0.03601448      -0.04221653
Fe      16.24357489       7.80981839      13.85923581       2.91800000      -0.07988704       0.35674371       0.31363574
Fe      12.44001237       8.24931473       9.50809761       2.25400000      -0.14351838       0.21959494      -0.01465737
Fe      11.65123033      16.96045179      15.50015017       2.69700000       0.10263104       0.06939902       0.07626060
Fe      10.00004795      11.87776443       7.14193354       2.22100000       0.38611795      -0.02569576      -0.64370149
Fe      13.08233850      10.38458406      10.95488272       2.14400000       0.27598966      -0.48968809      -0.36437683
Fe      14.82946354      15.71889059      12.03349380       2.44900000       0.04080358      -0.65038559      -0.14427840
Fe      15.40558250      16.45824890      14.61235741       2.63900000      -0.10158867       0.26676521      -0.21499618
Fe       6.09704303      11.28880771       7.81858798       2.89200000       0.06061431      -0.05588263      -0.14511745
Fe      14.12668935       8.28732922      15.74161928       2.75900000       0.41689326      -0.31230513       0.05861283
Fe       6.39304394      13.62983581      11.67623424       2.59600000       0.27618835       0.07742447       0.07225054
Fe      12.45534973      14.50433692      12.77473431       1.45800000       0.21071516      -0.25009281       0.13854916
Fe      14.11847687      14.30828086       5.80309954       2.96900000       0.04997007      -0.22244416      -0.03133915
Fe      10.95330813       9.31446916      11.07862976       1.94100000      -0.00139247      -0.58024122       0.04904417
Fe      17.40569997      15.39698260       8.73695402       2.90500000      -0.10507702      -0.09092235      -0.03266856
Fe      14.68689099      13.99151196      13.79759395       2.25800000      -0.57406652      -0.25585181      -0.14636245
Fe       7.59438744      13.60858073      16.45688253       2.86500000       0.29588194      -0.03443969       0.02582879
Fe      12.76498223      18.94138495      11.14879414       2.86800000      -0.23988993       0.35274961      -0.21900386
Fe      10.60281464      13.05990102      12.97065195       1.88500000      -0.07842143      -0.15341024       0.25032314
Fe       6.94683653       9.68716285      16.51133591       2.87600000       0.07380943      -0.02817332       0.18806369
Fe      13.62333261      14.75632527      15.75264832       2.14200000      -0.04812954      -0.09087420      -0.54113509
Fe      12.15979157       6.27089715       8.09634523       2.91900000      -0.35351936      -0.03465289       0.02766790
Fe      10.90448071      10.80342946      17.19161040       2.68700000       0.21344727       0.26345601       0.08682673
Fe       7.15001363      12.02762711       9.78725020       2.23500000      -0.01337702      -0.37586257      -0.06684370
Fe      16.92289826      14.81853252      13.49832855       2.63900000       0.29145293      -0.19618454      -0.26678765
Fe      13.85399393      18.42912144      14.71506797       2.88500000      -0.04086694       0.11086103       0.27381219
Fe       9.55010936       7.33488907      11.14118996       2.34600000       0.39755656       0.12180624      -0.10068728
Fe      15.51717210      10.83001965      10.93756188       2.47800000      -0.31090503      -0.24218272      -0.10931255
Fe       8.07075745      10.93304418       6.04550264       3.00000000       0.02444329      -0.21968842       0.25584090
Fe       7.11124573      16.04893103      10.42703224       2.61000000      -0.12924586      -0.22382177       0.10987188
Fe       9.24241887      10.58931010      13.12925318       2.62300000       0.00824728      -0.00539141       0.10506899
Fe       6.09087361      14.16271441       9.25157936       2.94000000      -0.11479172      -0.36380494      -0.05738518
Fe      11.41306121       6.08588836      10.37601239       2.51800000      -0.16525021      -0.09186749       0.14996921
Fe      13.86495551      16.85214439      16.52716715       2.88200000       0.02853940       0.04514436       0.23811947
Fe      14.47635615      12.55393364       9.57293017       2.37100000      -0.22010565       0.60253802       0.05705284
Fe      12.32999436      10.78708123       6.82385037       2.22000000      -0.07642252       0.05649248      -0.14830099
Fe       8.42354411      14.74651394      12.44480103       2.54400000      -0.04391159       0.03663416      -0.17298935
Fe      12.26836169       8.27439715      14.23803749       2.27900000      -0.21638624      -0.08816031       0.12992331
Fe      10.50640119       9.71564946      15.05608291       2.21200000      -0.06455455      -0.10688006       0.19375223
Fe      14.46428600      17.91746547      12.43351384       2.63700000      -0.11653312       0.31230576      -0.28316579
Fe       7.02419962      10.95255754      11.93414948       2.15900000      -0.20609447       0.18407271      -0.09706168
Fe      16.14821355       6.82117515       9.63785999       2.87200000       0.17401148       0.08728800      -0.13400070
Fe      11.87455284       8.52923269      16.67988263       2.74800000      -0.01852844      -0.03088785       0.52132553
Fe      11.18648805       6.18008751      13.31567600       2.63100000      -0.01004865       0.09169929      -0.28762476
Fe       7.87736916      12.97990641       7.67037791       2.62500000       0.14437750      -0.07556028       0.03039838
Fe      10.17593955       8.09615918       8.70944020       2.48700000      -0.32272777      -0.26071710       0.00157924
Fe       9.99411444      13.24213297      17.01546316       2.72700000      -0.05691825      -0.15073309       0.09973486
Fe      16.71101794       8.48303932      11.46776566       2.67400000      -0.01154416       0.17806511       0.10386880
Fe      11.67859559      15.54429657       6.56979702       2.73600000      -0.24850727      -0.17231849      -0.39436873
Fe      17.71070253      10.53479030      10.39419560       2.78900000       0.47408639       0.16542980      -0.21342950
Fe      10.13623715       7.24919222      15.39374628       2.65200000       0.11455379      -0.21652294       0.10341889
Fe       6.10887929      11.89369430      15.70606493       2.84100000      -0.04458459       0.26906830      -0.11971073
Fe      12.77513132      12.60794117      14.27298095       1.98500000       0.12398166       0.53965842      -0.21814262
Fe       6.34405733       8.89383014       7.71461400       2.84800000      -0.23770735       0.03043854      -0.08890177
Fe      14.41971370       9.06815641      13.05666489       2.60100000      -0.12530095      -0.09186455      -0.18437566
Fe      12.09976801      12.56753029       9.00769833       2.69800000      -0.22524173      -0.10770151       0.04038313
Fe       8.18157917      17.20674917      12.32412777       2.68200000       0.18937385       0.12309969      -0.17405511
Fe      14.57213421      11.40993379      13.26644519       2.39300000      -0.14152849       0.23880568       0.40375563
Fe      15.22422278      16.37724136       7.87369222       2.90000000       0.08539678      -0.16298666      -0.04441397
Fe      16.13921493      17.02681628      10.34799860       2.83500000       0.39595775       0.32634799      -0.15411752
Fe      14.75891338      10.01654280       6.57202341       2.85500000      -0.08250263      -0.07895864      -0.23825177
Fe      11.87454540      13.20750050       6.32598560       2.51200000       0.18212001       0.26659885       0.20866498
Fe       8.54852534      11.27256536      17.95520978       2.87500000      -0.21779407       0.14020516       0.70940986
Fe      13.96429483      12.37883623       7.31754150       2.24600000       0.24326865      -0.24059088      -0.29007434
Fe       9.73753136       5.00000000      11.75037075       2.90400000      -0.13666511      -0.28242129      -0.08662374
Fe       6.22065140       9.75719075       9.96041858       2.54300000       0.27519735      -0.40008539       0.05455236
Fe       9.11803416      13.93658746      14.70624567       2.30700000      -0.45720841       0.07282569      -0.00761372
Fe      16.97343010      12.87769912       9.68333884       2.66800000       0.23423776       0.33523704       0.23548539
Fe      12.79600709      17.30468003       7.61947464       2.83900000       0.15176109      -0.01424427       0.24630363
Fe      10.01232223      16.78253075       7.84217929       2.73300000       0.19022384       0.21399361       0.01291593
Fe      16.08159810      11.35311151       8.11342757       2.54900000       0.31350042      -0.38884395       0.15440184
Fe      11.32727879      18.10328673       9.46600032       2.68400000      -0.24006923      -0.11535970      -0.05342404
Fe      11.72682344      15.75568963       9.24069822       2.13500000      -0.21738770       0.04851999      -0.05883754
Fe      10.98569774      11.60766565      11.12683798       2.10800000      -0.40743296      -0.14321725       0.15871538
Fe      15.85016552      12.18360253       5.78550457       2.87500000      -0.19758326       0.09364141      -0.03497292
151
Lattice="22.51088311 0.0 0.0 0.0 23.85796234 0.0 0.0 0.0 24.225217140000005" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="7.2858140125932085 0.06106515402036717 2.470811213203471 0.06106515402036717 2.4828496553246304 2.8942612914722585 2.470811213203471 2.8942612914722585 4.592350879061437" energy=-1120.15071377 stress="-0.000186858549871058 -1.566131952884879e-06 -6.336865029855766e-05 -1.566131952884879e-06 -6.367739903048772e-05 -7.422883248703064e-05 -6.336865029855766e-05 -7.422883248703064e-05 -0.00011777956783926627" free_energy=-1120.59446072 "energy_our GAP"=-1125.7301924858184 "binding_energy_our GAP"=-3.9743955995199487 "energy_GAP Dragoni"=-522469.64035754005 "binding_energy_GAP Dragoni"=0.7229023715076437 "energy_EAM Mendelev"=-530.626546458744 "binding_energy_EAM Mendelev"=-3.5140830891307546 energy_Finnis-Sinclair=-547.8626309938153 binding_energy_Finnis-Sinclair=-3.6282293443299025 pbc="T T T"
Fe       7.13430753      12.62780062       8.02797042       2.28000000       0.28017990      -0.12343369       0.04150885
Fe      10.41738118      14.14213773      18.32316098       2.79400000       0.23638464       0.16348612       0.04263210
Fe      12.06653283      16.57757330       7.35940240       2.79700000       0.01306031       0.02887485      -0.25646286
Fe       8.48281926      10.81349139       7.59309935       2.14100000      -0.28992725      -0.58801466      -0.33261500
Fe       9.79906404      15.68278712       6.98416068       2.76200000      -0.28604089       0.03355409       0.02220128
Fe      12.30602552      13.66223294      10.55852398       2.60800000       0.06025719       0.38035736       0.21739202
Fe      10.76241460      10.81050618       7.62182359       2.00000000       0.20148553      -0.28051271      -0.33871635
Fe       9.00636033      15.54357045      16.81312788       2.74500000      -0.05203246       0.58035161      -0.05691479
Fe      15.69997990      14.34270334       7.70951916       2.88500000      -0.21383355      -0.00082884      -0.13328574
Fe      10.01125988      11.61509378      18.06960267       2.68800000       0.23564847       0.20772658      -0.19933706
Fe       5.00000000      13.70109777      11.27928099       2.93100000       0.09658669       0.30125941      -0.26498478
Fe       7.74330521      14.46824020       6.62461926       2.83600000       0.05508242       0.00241900      -0.13149795
Fe      14.02628082      17.82592866      13.11780791       2.84500000       0.05466813      -0.05511310       0.04879375
Fe       9.30889759      12.63797053      13.82061575       2.38800000      -0.17255085       0.16164381       0.10361797
Fe      13.93351402      12.02488103      15.28166399       2.44000000      -0.81008049      -0.25040323      -0.20166978
Fe       9.91976664       6.89271185      16.81620312       2.90500000      -0.35938898      -0.13010113      -0.35771227
Fe      13.54389964       7.96655374       7.26995922       2.67100000       0.25561070       0.13461713      -0.26521417
Fe       6.16367141      12.55021411      16.52256940       2.77800000      -0.39905949       0.23111094      -0.16510560
Fe      10.98822363       8.93434236      17.48651909       2.70800000       0.44577451      -0.22124851      -0.10573839
Fe       5.97404912      14.49733502       8.86827417       2.91100000      -0.25050077       0.14737137       0.20560206
Fe       8.10112671      13.45533920      17.63874134       2.68900000      -0.02295038       0.18206858       0.26788124
Fe      17.45154050      11.08497566      13.99915966       2.84300000       0.20207794      -0.16936374      -0.07170318
Fe       7.68023872      14.04455655      15.07298148       2.43900000       0.68467356      -0.48549583      -0.22053546
Fe       9.71786237       8.73464386       6.68736195       2.43600000      -0.30334872      -0.03759325       0.16396259
Fe      13.74594823       5.10580743      10.55682908       2.87100000       0.04854234      -0.43574275       0.11681853
Fe      10.04991853      13.44284648      16.03393653       2.25300000      -0.05788305      -0.32930326       0.01040517
Fe      17.19521416      14.67662298      11.16869539       2.82300000       0.20804100      -0.02788949       0.01966522
Fe      13.35094258      11.39988845      10.96154557       1.98000000       0.63515870       0.23317851      -0.25260793
Fe       8.01376130       8.00996389      10.48054724       2.23000000      -0.21836755      -0.04146997       0.18948123
Fe      17.05055993      13.41234254      13.22804222       2.74300000       0.22950626       0.39127320       0.26920763
Fe      10.53383086      17.13328008       9.11637234       2.59800000       0.00380041      -0.11659466      -0.00594208
Fe       8.46258746      11.65520724      11.91823003       2.24700000      -0.25601772      -0.30705996       0.19514746
Fe       8.02295668       7.51295952      15.28981578       2.79900000      -0.25405175       0.11612109       0.37145369
Fe      14.54361902      17.37863571      10.79841766       2.82800000      -0.07543529       0.25003994      -0.00683902
Fe      13.17218643       8.38437545      13.66865773       2.15300000       0.08645770       0.03146563       0.17970905
Fe       9.94864219      18.54831881      10.93350010       2.87000000      -0.22040810       0.03704887       0.28906801
Fe       5.33352528      11.81292376       9.42344116       2.79800000      -0.52405918       0.03139304      -0.04372511
Fe      14.88286768      10.15574992      16.69087657       2.80900000      -0.09289642      -0.08090618       0.11291583
Fe       9.71439273      13.49384903       5.00000000       2.88900000      -0.20231166       0.03142176      -0.15752921
Fe      11.02599784      11.84714331      11.87596187       2.57200000      -0.10026475      -0.22878811       0.13916790
Fe       8.48852410       9.96683442      14.27686966       2.50800000       0.09939580       0.21733873       0.13348363
Fe      13.12835772      10.73801346      13.35728943       1.68200000      -0.53937018       0.06507620       0.08097797
Fe      15.89942710      11.62939143       7.77992903       2.75400000      -0.06165203      -0.22707092      -0.29047975
Fe      14.54308660       9.45254923      11.95235355       2.12000000      -0.03670817      -0.02205373       0.04743725
Fe      11.52336387      10.64239498       9.81613792       2.10700000      -0.11108642      -0.53758828       0.31743075
Fe      17.51088311      10.26889064       9.43553944       2.89800000      -0.07246491      -0.06157948      -0.08870774
Fe       9.77108642       6.03868044      14.16617933       2.94300000       0.15245350       0.04086325       0.48511873
Fe       9.63603151       9.71369494      11.43002326       2.32100000       0.30870616       0.12964367       0.03492758
Fe      12.11965303       9.34048371      11.67811259       2.14700000      -0.23793725      -0.01729676      -0.06558259
Fe       9.47421286       9.34610525       9.12420651       2.17600000       0.34491285       0.36369138       0.18521101
Fe       6.35708265       8.76505803      14.11386179       2.75300000      -0.15916052      -0.10385736      -0.19525318
Fe       9.09902697       6.06998857      11.36622160       2.79900000       0.18296479      -0.02209690       0.06436998
Fe      10.80404182       7.65597646      10.55213885       2.55600000      -0.20032761       0.08657043      -0.03148495
Fe       8.33311163      11.72824538      15.94252707       2.28400000       0.13881297      -0.08687317       0.28337079
Fe      12.18305299      13.03218260      16.83796888       2.34900000      -0.11650892      -0.40434661       0.09703901
Fe      13.28953606       8.23557069      17.44935570       2.85400000       0.30330134       0.25213374       0.03747608
Fe      14.32741505      12.40807276      17.77326880       2.86000000       0.10882890       0.03170416       0.29924151
Fe      15.94915858       8.27017891      10.40765928       2.76100000       0.09093940       0.02139514      -0.04516127
Fe       7.96655702      16.64715630      14.86235650       2.78600000      -0.16187865       0.33383394      -0.01261331
Fe      13.23315798      12.95650269      12.78189617       1.84900000      -0.21241769       0.04789971       0.49620621
Fe      15.07079426      15.17811587       9.97405497       2.52000000      -0.11974482      -0.08110642      -0.19007957
Fe       5.31715189      13.52136878      14.44373052       2.84700000      -0.14146561      -0.08230707       0.23618638
Fe      14.30237869      10.41406072       6.00373331       2.83300000       0.26609917      -0.15398510      -0.04162845
Fe      12.03067350       9.45845028       6.06486372       2.73800000       0.12808924      -0.23366775      -0.34951237
Fe       6.98122737      13.44865504      12.71346753       2.30700000       0.31635443       0.04502739      -0.37945040
Fe      13.97603445      12.77194548       6.67833788       2.69400000       0.10180536       0.08111125      -0.05046468
Fe      10.34129259      17.42904863      15.48685943       2.84800000      -0.07676296       0.30880435       0.13071763
Fe       8.44654283      14.61926067       8.95205895       2.41400000      -0.15030115       0.29611225      -0.55746488
Fe      13.33937240       6.04727562      13.59152742       2.91100000      -0.04344271       0.17120171      -0.22121491
Fe       8.79555436       7.93598554      13.00350639       2.40900000      -0.21793025      -0.15098953      -0.18446769
Fe       7.21623482      12.98797745      10.35320680       2.28300000       0.07527806       0.18362883      -0.17934342
Fe      14.01688582      16.28932235      14.99574949       2.86700000       0.27625412      -0.03663097      -0.38955193
Fe      14.37890259      16.82986268       8.25568657       2.87300000       0.36669468      -0.04698818       0.03983260
Fe       9.55959731       6.86454636       8.54908360       2.37800000       0.07641228       0.75295466      -0.23870790
Fe       9.73491519      10.95125948       5.39592401       2.78900000      -0.03131537       0.13850639      -0.09661213
Fe       7.39347027       8.48220555       8.09852652       2.49400000       0.15724852       0.04081029       0.12339154
Fe      12.16872193      17.91830588      11.48968424       2.50700000      -0.12408464      -0.44703422       0.20158514
Fe      12.57347224      10.76419991      17.72333617       2.61100000       0.05334087       0.06959883      -0.36923341
Fe      11.73539989      15.63096439      16.48991226       2.73300000      -0.20024379      -0.35369233       0.04095816
Fe      13.39341210      10.65898790       8.07906915       2.54500000      -0.18178919      -0.01721869       0.19878520
Fe       8.17103267       6.95650125       6.54928553       2.93600000       0.18394087      -0.26355319       0.05851799
Fe      12.29534383       6.36347987       9.10369254       2.57700000       0.05432568       0.14516408       0.02242481
Fe       6.33783847      15.18274007      16.40989375       2.93600000      -0.00998270       0.05917983      -0.02592718
Fe       7.59510344      12.04291334       5.73225609       2.85100000       0.03184890       0.14248900      -0.28683594
Fe      10.26360271       8.45408529      15.08541440       2.29600000       0.44366431      -0.13390713       0.12817481
Fe      10.92005890      15.87375374      11.55845090       2.36100000      -0.26889320       0.30367358      -0.45342422
Fe       7.41610924      10.55878705       9.81371153       2.42300000       0.45359455       0.02108438      -0.06380760
Fe      14.31889842      12.81421887       9.20716696       2.40100000      -0.23197119       0.01853013      -0.20738882
Fe      10.36463897       5.00000000       9.60358476       2.87300000       0.14690466      -0.08801233       0.25492039
Fe      10.01122650      15.25156342      14.63304611       2.26300000       0.35424787       0.13119035      -0.44395319
Fe      13.41279385      15.40185348      12.26970060       2.54800000      -0.21227732      -0.19518648      -0.11804845
Fe       6.10935556      10.45455298       7.45776933       2.83000000      -0.37679152      -0.03418487       0.13326286
Fe      15.63195274      15.89934989      12.59320460       2.72700000       0.33538450       0.01271289       0.08278544
Fe       6.72674848       7.11593293      12.30865446       2.95200000       0.21299631       0.14032364      -0.28820250
Fe      11.61244522      12.22740016      14.50841193       1.92000000       0.09684572      -0.43072967      -0.76953510
Fe      11.59226434       8.65157999       8.38163885       2.20500000      -0.12243903      -0.19762269      -0.11599483
Fe      11.95738996      12.67770178       8.27571356       2.38900000       0.30719128      -0.09581900       0.29463672
Fe       9.63846228      13.01487628       7.18845460       2.47300000      -0.03945176       0.10899780       0.47326684
Fe      12.69024157      16.05585213       9.90752664       2.38000000      -0.01643090       0.14463250      -0.09151649
Fe      15.43468342       9.20821236       8.10540543       2.74800000       0.36357392      -0.09603378       0.27005646
Fe       9.68961399      17.51502597      13.06718392       2.58700000       0.21224484      -0.48614899      -0.05776138
Fe      10.77818509      10.10756222      13.55919810       2.29700000       0.29977431      -0.08460770      -0.06232491
Fe       6.17470445      15.61704759      13.60681317       2.78100000      -0.45695901       0.06412702       0.04024958
Fe      15.36294588      11.61011628      12.90961579       2.45800000      -0.32104021       0.09392550       0.26916283
Fe       7.64769662      11.14047966      18.20753727       2.84900000      -0.42724075      -0.02408031       0.00410580
Fe      16.91782588       9.59011942      12.20095741       2.76400000      -0.05859379       0.04998170      -0.13644289
Fe       7.60719963       9.48012033       5.77903832       2.87600000      -0.14365643      -0.07380540      -0.16267700
Fe      16.73974949      13.10794480       9.44703989       2.60900000       0.09003580      -0.27619422       0.13647021
Fe      11.89840712      11.90242764       5.85940643       2.62300000       0.24665560       0.07301326      -0.11715184
Fe      12.87720988      14.68228362      18.41067155       2.86100000       0.07735442      -0.17876843       0.46613599
Fe       9.36643693      13.87641237      11.15238875       2.48600000       0.02519069       0.32562679       0.56492849
Fe      12.00462424      12.51433482      19.22521714       2.84900000       0.15314593       0.09408544       0.27852566
Fe       5.75148617       9.00648688       9.97676668       2.94500000       0.31017168       0.10343518       0.21599569
Fe      14.28930062      14.38659872      16.48813608       2.70500000       0.13953594       0.07681401      -0.21046761
Fe      11.97422124      16.56476741      13.82985678       2.32400000      -0.48510979       0.29945244       0.13770229
Fe      12.75013278       9.68457904      15.57730343       2.52200000      -0.32353959       0.00451878       0.00724133
Fe      15.36935712       9.70206116      14.39155377       2.61600000      -0.24129917       0.38789482      -0.08428950
Fe      12.67472936      18.31561028       9.09093690       2.86200000       0.06171639       0.18772004       0.19626435
Fe      11.11006895      14.03843107      12.83915660       2.00300000      -0.01205909       0.31353180       0.42608535
Fe      14.56109770       7.68794495      15.45584516       2.84100000      -0.12830332      -0.12067445       0.20893259
Fe      13.56971658       8.82489515       9.72851717       2.46200000      -0.07924893       0.59387752      -0.09053600
Fe      10.53154104      10.82407376      15.93078041       2.23100000       0.09487544       0.01157659      -0.31121622
Fe      14.93990967      14.07926406      14.08144882       2.47500000       0.28230527      -0.20592460      -0.19547616
Fe       7.33776151      17.37303220      12.32673319       2.91200000       0.02458705       0.33495911       0.11298294
Fe       8.75860997       9.36025056      16.87828778       2.65900000      -0.51225676       0.11731309      -0.01561822
Fe       9.59568660      12.15192632       9.58144832       2.62000000      -0.34724761      -0.31698063      -0.49938863
Fe      17.37707816      11.87088148      11.41474839       2.69700000       0.14356019       0.24439975       0.06405286
Fe      15.47445815      10.81356347      10.16046671       2.38700000      -0.26534662       0.29610446      -0.01513523
Fe      11.62929505      18.85796234      13.64082446       2.91200000       0.03137253       0.02649425      -0.05573900
Fe      11.36469149       6.89448175       6.81533186       2.93500000      -0.26597097      -0.14170194      -0.21107608
Fe      12.09387790       7.05198507      15.61687519       2.74500000      -0.17297627       0.15031922      -0.00751063
Fe      11.15878989       7.40727927      13.00341729       2.42000000       0.33786761      -0.26955440      -0.39795770
Fe       7.84221787      16.89224296       8.73357940       2.95200000      -0.03527429      -0.43820212      -0.63507170
Fe      14.70545959       6.74597792       9.00462575       2.82800000       0.00543429      -0.00040195       0.02363248
Fe      15.14923034      13.41160602      11.44888857       2.39700000      -0.01428685      -0.11049064       0.22736912
Fe      12.59335741      14.33159424      14.72150853       2.24300000       0.00285999       0.07447152      -0.05678962
Fe       8.84504576      16.46093459      10.64086959       2.08900000       0.01422388       0.02322950       1.03398437
Fe      13.32020105      14.67987444       8.03490442       2.25300000       0.13896829      -0.07763117       0.30750304
Fe      11.66096014      14.25230617       6.33830620       2.64200000       0.03752511       0.24069914      -0.00359361
Fe       8.46432296      15.29255691      12.87972578       2.38000000       0.89264215      -0.20250496      -0.21591503
Fe       6.54955281      10.13413836      16.10874179       2.79100000       0.15616422      -0.45823677       0.23231500
Fe       6.63305746      11.51244430      14.07820116       2.56500000       0.33383916       0.21115380       0.11000694
Fe      16.09059472      12.30946534      15.54980582       2.79600000       0.49756581       0.06837591      -0.02003570
Fe       6.78765596      15.34079425      10.99017664       2.55500000       0.12272222      -0.10545657       0.07489482
Fe      13.52758121       7.18912681      11.40769707       2.41200000      -0.23693585      -0.25031743       0.40630187
Fe       7.18581126       9.63937111      12.12627729       2.33300000      -0.59511469      -0.25495010       0.02617473
Fe      10.87857464      14.69721408       8.88959002       2.51800000      -0.35669565       0.24327097       0.15689204
Fe      15.43710239       7.53454354      13.00124731       2.87700000       0.29770690      -0.17102509       0.05294005
Fe       7.42331118       6.20053558       9.21891327       2.97900000      -0.07032837      -0.05767185      -0.07729332
Fe      11.62670648       5.48019009      11.62493026       2.78200000      -0.03559343      -0.01113130      -0.14501348
Fe       5.81635592      11.49662497      11.75838684       2.67000000      -0.37413590      -0.44528229       0.15499157
152
Lattice="23.29100029 0.0 0.0 0.0 23.49658485 0.0 0.0 0.0 23.93951021" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="6.254310178360424 0.9342524003779827 -1.4242970633440801 0.9342524003779827 3.7489659634169357 -2.746899065622876 -1.4242970633440801 -2.746899065622876 3.28403873337135" energy=-1129.24867225 stress="-0.00016091389466865952 -2.403689424750842e-05 3.664499858366677e-05 -2.403689424750842e-05 -9.645519600881198e-05 7.067353781723589e-05 3.664499858366677e-05 7.067353781723589e-05 -8.449332504452933e-05" free_energy=-1129.68025219 "energy_our GAP"=-1134.2436393898713 "binding_energy_our GAP"=-3.981357968377833 "energy_GAP Dragoni"=-525931.9634330472 "binding_energy_GAP Dragoni"=0.7080390025621455 "energy_EAM Mendelev"=-536.2310809086702 "binding_energy_EAM Mendelev"=-3.527836058609672 energy_Finnis-Sinclair=-554.3991179846178 binding_energy_Finnis-Sinclair=-3.6473626183198538 pbc="T T T"
Fe      10.59886281      17.83020287      13.13752299       2.75700000      -0.41371659       0.45520982      -0.01561125
Fe      10.24505152      13.61244792      10.13899068       1.61400000       0.99518088       0.47122921      -0.40893074
Fe      14.45033432      16.19091523      15.68069716       2.75000000       0.18756234       0.09012369      -0.05279167
Fe      10.94393407      13.98584744       5.02835422       2.84800000      -0.12624087      -0.12127771       0.00625332
Fe       7.88622416       9.17235298      16.69020935       2.86300000       0.31829680      -0.00865857      -0.03419564
Fe      16.73756932      14.33541957      15.92608648       2.80800000       0.32633011       0.16265490       0.12678320
Fe      14.41847340      10.49273711      11.68309819       2.52300000       0.15941701      -0.01623150      -0.15648704
Fe      14.37103521      13.55522940       8.37862991       2.38800000       0.05286948      -0.46814194       0.26623894
Fe      11.91027443      14.42965831      11.57935456       2.15800000      -0.13599659      -0.13890198       0.19908285
Fe       9.71702885       8.96453854       8.84610416       2.51200000      -0.21688798      -0.22765454      -0.12908801
Fe       7.47458023      16.38162119       9.72106915       2.76300000      -0.15625326       0.49579648       0.26354016
Fe      10.67505002       7.21285617      12.66986982       2.40600000      -0.52160915      -0.18286266       0.23222489
Fe      10.97494831      12.05557436      11.87563746       2.25600000      -0.39399761       0.04807435      -0.27148730
Fe       9.86130927      16.13188757      11.32657609       2.56600000      -0.26114494      -0.32756888       0.23715412
Fe      11.64711750      16.15335537       9.76390932       2.36800000      -0.14828252       0.21198458      -0.65862114
Fe      11.18727193      15.56784797       6.97287592       2.63500000      -0.19229558       0.02006665      -0.00893118
Fe      15.21175612       6.50251136      10.38439885       2.83500000       0.34388475      -0.22068288      -0.24064399
Fe      13.73101354      15.36262830      13.31335217       2.50700000      -0.31152766      -0.04264885      -0.24265380
Fe      16.13911474       8.70777141      10.45178144       2.45700000      -0.00609421       0.52450908      -0.02309788
Fe       7.76001139      13.88710341      14.22855821       2.40600000       0.14343895      -0.11590030       0.37600457
Fe      10.77087845      12.68890549      16.58486471       2.32600000      -0.09446322      -0.31699980      -0.42382747
Fe       8.95957973      10.64017059       7.01658463       2.46300000       0.20882221       0.30023218      -0.17944030
Fe      11.76279856      11.19112819      18.07257292       2.61500000       0.02411982      -0.08416201      -0.32813212
Fe       7.72687020       9.80464269      14.38369927       2.37500000      -0.21056850      -0.16701088       0.27923056
Fe      12.23006697       9.05799029       8.46137008       2.41900000       0.47253080       0.31288981      -0.29582150
Fe      16.30729597       9.76189767      13.02000601       2.44900000      -0.49001805       0.21420376      -0.19492621
Fe      13.06671184       6.58041170       9.03407757       2.75000000      -0.24771064      -0.21538415      -0.40071695
Fe      12.54158461      11.83132285       5.44770128       2.75200000       0.14734167      -0.07028719      -0.29623806
Fe       8.25209240       8.45597893      12.46065644       2.35800000       0.20245740      -0.24454614       0.25215627
Fe      10.44627696      12.02453134      14.29541330       1.16800000       0.02198650      -0.26627309       0.08910296
Fe      12.58812376      16.97948747      11.97041971       2.44800000       0.05723970      -0.06794690      -0.06616989
Fe      18.18565295       9.14589737      14.04587628       2.91900000      -0.09964669      -0.06150896       0.09754634
Fe      18.29100029       9.22031289      11.55248584       2.88300000       0.01244514       0.00549177       0.04035897
Fe      12.46683774      16.32860892      17.48435053       2.88300000       0.13805337       0.10298321      -0.17029797
Fe      15.79566134       7.45881708      14.44296195       2.79300000       0.25069691      -0.21524370      -0.12079059
Fe      15.94950933      12.18868302      12.71204092       2.24700000       0.21440320       0.02337154      -0.23793399
Fe       9.10635859       6.93224239      10.66199019       2.49600000      -0.16523584       0.37143842      -0.20089738
Fe       8.73009589      11.56273681      13.02637410       1.71200000      -0.31347277      -0.53110858      -0.11281841
Fe      13.72820334       8.54564210      10.30208542       2.19000000       0.08301825      -0.02456490      -0.00627858
Fe      14.71844988       7.98142239      12.35875479       2.17300000       0.17249089      -0.05790099       0.19987859
Fe      10.35941171      15.02231646      17.55309079       2.64000000      -0.05845046       0.22039684      -0.17982018
Fe      16.09225444      14.81453546       9.61153019       2.91400000       0.09590833      -0.01384220      -0.23523640
Fe      10.25504261       7.59750591      16.89254908       2.75100000      -0.35903261      -0.49586891      -0.10439292
Fe       8.85007414      12.02209335      10.75486670       1.39500000      -0.36358641       0.17177477       0.36961735
Fe      15.14689663      12.67508415      10.47099674       2.30400000       0.00426370       0.18074115       0.13613561
Fe      11.38256285       7.91007707      10.42345292       2.23100000      -0.20103679       0.09846188      -0.03682692
Fe      13.85480640      15.04508283      10.41276028       2.48700000       0.08761850      -0.53335406       0.13374662
Fe       8.30598459      17.76868518      11.95680060       2.88800000      -0.07266756      -0.01529323      -0.04058627
Fe      12.42802715      13.86215147      18.19156683       2.62800000      -0.07736472      -0.05501918       0.05941951
Fe      10.63142276       5.95436513      14.73859739       2.72300000      -0.25010430      -0.11876353       0.55031097
Fe      13.95831338       9.15950042      14.28757685       2.25100000       0.17986169       0.18642222      -0.13259860
Fe       6.96379833      14.62158750       8.08409507       2.89500000       0.26606411      -0.21931861      -0.02962174
Fe      12.38521301      14.88665560      15.74078486       2.40000000       0.16958353      -0.12046249      -0.26275475
Fe      14.55826199      10.66426324       8.99576145       2.63200000      -0.19721009       0.08483697       0.48533309
Fe      12.33849970       7.58945734       6.68376349       2.91600000       0.12931227       0.12692422       0.15648563
Fe      14.82588021      11.93582850       6.69233139       2.83000000      -0.00080424      -0.11824611      -0.11857406
Fe      17.52294226      13.82494675      13.61294748       2.80900000       0.14324578       0.10070617       0.00225357
Fe      11.29627784      18.49658485      10.74721671       2.86100000      -0.02313292      -0.13644074       0.04854506
Fe      12.21407493      13.26620787      14.04414330       1.76500000       0.05787024       0.25177492       0.19873855
Fe       7.12453994      10.50483953      11.61381569       2.23800000       0.62965853       0.77642154      -0.22542192
Fe      13.53420543      17.65763431       9.82416428       2.82400000      -0.23312398      -0.13085319      -0.18445757
Fe      14.01043098      12.07616969      18.54466479       2.87600000       0.35549948       0.03288595       0.03980062
Fe      10.29077888      12.98017274      18.93951021       2.85800000      -0.13585339       0.16607682       0.11345559
Fe      12.45114101       8.67531122      12.45895226       2.20400000       0.14578525       0.38839979       0.10791615
Fe      13.45692790      15.92870783       8.08025036       2.84300000       0.20682030       0.12104005      -0.21453005
Fe      12.78195153      12.45694501      10.25154282       2.17500000       0.39137536       0.22985156      -0.02684214
Fe      13.79347359       9.74837065       6.68463684       2.76000000      -0.19046446       0.04408148      -0.09907555
Fe      12.19037748       8.94165627      17.22302576       2.61000000      -0.12544676      -0.56226523       0.04205133
Fe       6.19972103      13.56792923      15.88049980       2.86400000       0.07857426       0.16522748      -0.31273937
Fe      12.48631921      17.24698681      14.67902245       2.67200000       0.18498275       0.04622163       0.08676470
Fe       8.44293714      11.83193615      15.47689078       2.31500000      -0.25903175       0.15004310       0.53399046
Fe       5.00000000      11.69891872      11.85068373       2.94300000       0.06055097       0.22787353      -0.17140083
Fe      10.55045847      12.89764005       7.00934560       2.52400000       0.00416493      -0.13676599       0.04555987
Fe       7.31542192       8.48316645      10.14413478       2.43700000       0.41995470      -0.16460742       0.05185743
Fe      11.22897427      15.56290813      13.48050447       2.26800000      -0.14894675      -0.07182518       0.77567151
Fe       7.23528687      15.54220873      12.20387011       2.47600000       0.49897259      -0.09851627       0.06404045
Fe      11.20193640      17.72276183       8.03990650       2.87900000       0.19819293      -0.24141473       0.48347149
Fe      11.67008337       8.22680177      14.87303456       2.48200000      -0.40063813       0.24631897       0.34587871
Fe       8.09434322      12.55879337       5.94489461       2.77400000      -0.05069076       0.10382540       0.06522654
Fe      12.50228273      10.96013614      13.04005970       2.17900000       0.09217990      -0.31740555       0.24916531
Fe      10.42428261      16.66881567      15.72402439       2.72400000       0.42326783       0.44374421      -0.10341365
Fe      12.31356561       6.36833525      16.38541716       2.81300000      -0.00964040       0.12114835       0.07823673
Fe      14.60087276      14.34421389      17.22763001       2.73900000      -0.14596808       0.28709686       0.05362722
Fe      10.09168879      11.60554975       5.00000000       2.84200000       0.17500122       0.02081014      -0.07593552
Fe       9.80213697       8.21389413       6.59779730       2.89100000      -0.08813340       0.10914151       0.25413972
Fe      17.51064201      13.25047872      10.98949002       2.81900000       0.31924746       0.07528499      -0.13664314
Fe       8.89823954      17.07403945       7.39850365       2.87700000      -0.22526336      -0.24336498      -0.30473674
Fe      15.74625058      14.50248163      12.07772115       2.30700000      -0.13943753      -0.02488882       0.19257101
Fe       5.66060353       9.14989580      12.51337110       2.78600000      -0.50513485      -0.55871990       0.21588077
Fe       8.38703714      13.64326420      17.06629259       2.65900000       0.05277081      -0.38499022       0.18746297
Fe      10.04261697       9.96524941      16.07067988       2.50300000       0.08671521       0.05019600      -0.16868349
Fe      12.99356605      13.90503739       6.39976911       2.70400000       0.09261904       0.38442158      -0.09657259
Fe      14.47108834      17.73506057      13.45263627       2.86100000       0.04629819      -0.08391848       0.15905400
Fe       5.64130563      10.05748133       9.70064255       2.90200000      -0.27691793       0.31230310      -0.16056218
Fe       9.76995354       9.64442355      11.17171369       2.50000000      -0.01306235       0.51176139      -0.11537786
Fe       5.53799463      14.42261164      10.93299065       2.89100000      -0.06933195      -0.06321286      -0.28048390
Fe       6.43174862      11.12344103      16.47962152       2.79600000       0.38666815       0.18167476       0.06605088
Fe      10.27403546       9.67937580      13.55428188       2.45100000      -0.03428761       0.42566087      -0.03260432
Fe      12.66780175      11.76454094       7.84842942       2.46800000      -0.04710342      -0.42574575       0.40490367
Fe      16.11185236      15.93424441      13.91246841       2.78300000       0.12382049       0.44390602       0.13124073
Fe       8.60808936       6.08138846      12.97807724       2.84500000       0.04877847      -0.23146689       0.21400106
Fe       8.15288529      15.78606314      16.19514968       2.82400000      -0.37057138      -0.02342569      -0.06810327
Fe      16.85493468      10.93435498      10.59513064       2.48900000      -0.26133657      -0.10640670       0.24958802
Fe       8.88089608      11.35677577      17.81927997       2.71900000       0.00716917      -0.21159395      -0.01016887
Fe       6.68042834       7.54172450      14.07031382       2.83800000       0.09534323      -0.44337719       0.14394343
Fe      12.24135912      10.64325094      15.37551492       2.33900000      -0.67230028       0.27437514       0.29052237
Fe      13.73747929      13.05016610      12.42100735       1.98600000       0.15445537      -0.31964292      -0.63744658
Fe      10.72443595       6.73266337       8.41452068       2.65700000      -0.03281401       0.03427801      -0.23716050
Fe      17.08022503      11.74474442      14.76561246       2.64700000      -0.03248802      -0.03813992       0.24149240
Fe       9.95985461      14.36313862      15.17187546       2.36400000      -0.17643015      -0.44870492      -0.60115172
Fe       6.61668837       6.81211369      11.70817977       2.92500000       0.16983439      -0.03563950       0.07279317
Fe       5.46728955       9.48952912      14.97683474       2.85500000      -0.05255748       0.17078851       0.09532048
Fe      16.64471553       9.86876022       8.35309246       2.87400000      -0.03144039       0.07502614      -0.34872656
Fe       8.03670286      10.61414242       9.28778080       2.03700000      -0.00774465      -0.19386487      -0.01639367
Fe      15.14904170      16.71910544      11.41475580       2.72700000       0.29143497       0.18994605       0.27906525
Fe      10.55617217      11.35962465       9.03029559       2.54400000      -0.15634055       0.12066956       0.14883545
Fe       7.07739036      12.94712155      12.09306398       2.09200000      -0.09017809       0.28139236       0.05696493
Fe      10.12223019       9.42341289      18.48270084       2.85900000      -0.21964142       0.10079845       0.18252416
Fe       8.48288234      12.86004437       8.35379888       2.42100000       0.01816806       0.07884801      -0.05340694
Fe      13.22322137       6.57184986      14.06293804       2.63500000      -0.14697991       0.34065396      -0.34354994
Fe      14.51689524      11.42353234      14.47778503       2.41300000      -0.16305372       0.06116847      -0.38257162
Fe      13.02282014       6.41035040      11.50620097       2.34300000      -0.07210347      -0.04601916       0.26946522
Fe       5.40495535      13.93512887      13.39202964       2.80100000      -0.29194332       0.31099238       0.07636595
Fe      18.21764643      11.45090469      12.61640761       2.80500000       0.34426096      -0.13175421       0.16005823
Fe       8.86209686      14.74564401       6.44394706       2.74800000       0.18800074       0.26884780       0.06790470
Fe       8.86960024      16.24163481      13.85091165       2.52200000      -0.08473271      -0.20998064      -0.14605022
Fe      15.63819337      12.18595038      16.61741942       2.64900000       0.30271998      -0.06459857       0.09633838
Fe      14.14124331       7.85464811      16.19440692       2.69700000       0.04761514       0.00409115       0.22150943
Fe      14.97372120      13.78022938      14.65145314       2.53100000      -0.57086124      -0.29560841      -0.34685308
Fe      14.12115744      10.31572983      16.85520947       2.50000000      -0.03361467       0.14639490       0.01209695
Fe      15.00589892       5.64452863      12.70331056       2.89900000       0.29447632      -0.19886678       0.06011559
Fe       6.53807855      11.44889314       7.55508806       2.86100000      -0.21826488      -0.09805776      -0.05298559
Fe       6.34465484      12.41302036       9.78590438       2.59500000       0.47431674      -0.17676467       0.07147031
Fe       6.48139765      15.91378830      14.42008224       2.83300000      -0.31570128      -0.06442190       0.34992169
Fe      16.06578505       9.66028989      15.50703420       2.68000000       0.20612962      -0.10506814       0.25734188
Fe      11.00479438       5.53991857      10.54401495       2.77500000       0.10631164      -0.49351815       0.10418017
Fe       8.28917640       6.97484279       8.43243967       2.84200000      -0.05519066       0.03879052      -0.21625885
Fe      13.21016168      12.60635692      16.27268405       2.34400000       0.21674171      -0.14859546       0.01244691
Fe      11.25686756      10.16890829       6.61127964       2.44900000      -0.27296970      -0.02595442       0.08621201
Fe       9.53360561      15.32987345       8.75915974       2.35700000       0.14747809       0.01785649      -0.54678521
Fe       9.36614724      17.83154773       9.66146337       2.65500000       0.00081118      -0.00706856      -0.06754680
Fe      12.13126290      10.30674019      10.57005831       2.27800000      -0.25823107      -0.37799600      -0.20540345
Fe      11.72034820       5.00000000      12.87153671       2.87100000       0.09399888      -0.15239386      -0.01487457
Fe      16.53578412      12.36168410       8.52959071       2.85600000       0.26213947       0.11792196       0.23529444
Fe       9.06053122       7.77184847      14.80572257       2.51000000       0.37477108       0.44678682      -0.41421802
Fe      12.00995707      14.01015161       8.66832365       2.27400000      -0.50522550       0.15974435       0.28236634
Fe       7.27146109       9.08331021       7.68026051       2.78300000      -0.25522733      -0.47386836      -0.12703238
Fe      16.99894831       7.29304683      12.34658589       2.85600000       0.19954209      -0.02728499      -0.09322061
Fe       9.51437919      13.96844093      12.54771809       2.65500000      -0.16095031      -0.03439762       0.21084697
Fe      14.80490638       8.16754501       8.24775810       2.74200000      -0.07112528      -0.03942611      -0.17850403
Fe       7.98277712      14.25067529      10.33163347       2.08800000      -0.10220335       0.42085861       0.16491197
Fe       6.17647361      11.63780314      14.01813456       2.60900000       0.20531909      -0.20546828      -0.03292323
153
Lattice="23.892648929999996 0.0 0.0 0.0 23.76976676 0.0 0.0 0.0 22.665835370000003" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="11.765418247854303 2.35225412126785 2.7782231369662154 2.35225412126785 10.124969027713918 0.19675254101720016 2.7782231369662154 0.19675254101720016 14.764714832307794" energy=-1136.23638989 stress="-0.00028986615081682263 -5.795279296588273e-05 -6.84474474139075e-05 -5.795279296588273e-05 -0.00024945018845702534 -4.847418130544225e-06 -6.84474474139075e-05 -4.847418130544225e-06 -0.00036376021372037736" free_energy=-1136.68602893 "energy_our GAP"=-1141.8001510032152 "binding_energy_our GAP"=-3.9819748468538565 "energy_GAP Dragoni"=-529391.020000356 "binding_energy_GAP Dragoni"=0.7147196528071618 "energy_EAM Mendelev"=-538.1692692434935 "binding_energy_EAM Mendelev"=-3.5174462042058403 energy_Finnis-Sinclair=-556.0888532359152 binding_energy_Finnis-Sinclair=-3.6345676682085957 pbc="T T T"
Fe      10.07564574      14.12176804      14.01419270       2.24300000      -0.37876156       0.07934733      -0.07923237
Fe       8.43749125      12.22916874      13.82928457       2.23500000      -0.11077587       0.41743751       0.85082630
Fe      11.04076086       7.00980669      11.75365015       2.46300000       0.03040019       0.31250681      -0.16042601
Fe      14.39129196      18.75637506       9.30063583       2.79300000      -0.11012112      -0.12964081       0.08421457
Fe      14.79824985       8.82754671      11.64727158       2.25000000       0.43643115       0.19212205      -0.21482575
Fe      10.81331543       7.41144693       5.73600549       2.89500000       0.08965827       0.26659955      -0.35483635
Fe      13.30494949      12.69748032       8.81980932       2.63200000       0.06002991       0.25536828       0.09602526
Fe      16.24847443      16.89945434      13.42724389       2.86600000       0.46400343       0.07531130       0.11845497
Fe      16.86576185       8.83237019       8.32419250       2.87500000      -0.04877078       0.30004952      -0.09011998
Fe      15.81088530      11.03019107      12.48524559       2.34700000       0.11512058       0.27509915      -0.25910182
Fe      13.62532758      17.76463768      13.51445432       2.79700000       0.09419618       0.38664932       0.26406719
Fe       8.61369529      11.36134978       9.87183710       2.41600000       0.29568708      -0.48792438       0.06752541
Fe      11.65004034      11.21978002      16.39177634       2.51700000      -0.14966734       0.27139121      -0.12743389
Fe      12.00702046      11.67577393       5.00000000       2.76100000       0.13567042      -0.36203022      -0.51676862
Fe      11.13205511       8.80468385      16.52771024       2.90400000      -0.15698069      -0.15684868       0.04094659
Fe      15.58517101      17.41142188       7.60733333       2.75000000      -0.28348731      -0.01094331      -0.04490130
Fe      10.79486506      12.61613643       9.49077305       2.10500000      -0.18250909       0.03792310       0.13825072
Fe      17.64848333      12.94818526      15.59814727       2.93900000       0.06209883       0.06509285       0.06925758
Fe      14.74302064      13.14484258      12.86626600       2.05400000      -0.15848909       0.47005672      -0.02196368
Fe       9.47614701      15.37087112       6.91134275       2.79600000      -0.26576835       0.22468511      -0.22739193
Fe      17.31664788      12.57313001      10.30532264       2.26500000      -0.13966276      -0.45526871       0.78492555
Fe       9.86739642       6.37655567       9.34191516       2.53200000      -0.16103045       0.24043616       0.31519180
Fe       9.01132812      17.31884614       8.76360081       2.93100000      -0.09485885      -0.03117327      -0.21076868
Fe      16.37395358      14.75157260      11.69280337       2.63500000      -0.14819702      -0.46860689      -0.04787998
Fe      11.24596504      10.91655363      10.89013465       2.05600000       0.31762378       0.34544918      -0.02428871
Fe       5.00000000      12.12928236      10.73237286       2.84600000      -0.24773123       0.16579540       0.05432916
Fe      12.13238915       7.48955864       9.36603568       2.02500000      -0.43768822      -0.27731094       0.07387601
Fe      11.24526758      13.29922535      17.66583537       2.90600000       0.00680498      -0.01828025       0.32666945
Fe      13.11650240      13.43766212       6.16639250       2.50700000       0.03899730      -0.44286294       0.08805573
Fe      17.22742621      12.87434501      13.13519702       2.48700000       0.44661605       0.09261604      -0.05255790
Fe       8.03946765      14.34019294      15.21556842       2.93700000      -0.11235893       0.16964285       0.00737577
Fe      13.99053167      10.37345633      16.39652854       2.71800000       0.41027779      -0.32590698       0.41066283
Fe      13.06781917       7.88746900      13.15996032       2.27400000       0.24099895      -0.08528477       0.12382439
Fe      14.42834485      16.41900695      15.40604261       2.82400000       0.34108890       0.00043330       0.10050262
Fe      17.90298727      14.82035453       9.52283471       2.60000000      -0.11041413       0.27356374       0.01740897
Fe      15.68808936      11.19494053       8.54537492       2.51600000       0.09185706       0.02120689      -0.05779916
Fe      11.52835034       5.99918839       7.56334925       2.81400000      -0.15462188      -0.46152828      -0.01179295
Fe      16.72126166       8.07614150      14.79815769       2.81100000      -0.00583157      -0.25786576      -0.10824112
Fe      13.81590352      15.16263846       7.99252206       2.58000000      -0.13806157      -0.29777456       0.29388511
Fe       5.56127010      10.10140357      11.92790026       2.87600000      -0.27892177      -0.35075946       0.39252340
Fe      11.13579492       9.40316227      12.76124605       1.90900000       0.21779511       0.11637483      -0.26010759
Fe       8.41643061       6.99342811      11.15200800       2.53000000      -0.04100260       0.10712918      -0.16216017
Fe      15.02120833       9.52290067      14.11851066       2.44600000      -0.52267629      -0.18931835       0.31949975
Fe      13.24155466      17.48188013       7.14102700       2.80900000       0.27210405       0.14175932      -0.11025150
Fe       6.01628635      12.53439808      13.52315631       3.03800000       0.56754328      -0.02865966      -0.33255519
Fe      16.33245995      10.01111287      16.13619493       2.71200000       0.20319716      -0.05343824       0.28559529
Fe      15.34404593      12.97317255       6.81261232       2.59200000      -0.27960286       0.00532714       0.15466817
Fe      15.32856810       9.34588179       6.46699452       2.68400000      -0.03675256      -0.19052408       0.26554313
Fe      10.01217067      15.59527281      12.08082361       2.59900000       0.02984816      -0.11561528      -0.28498540
Fe      12.30431674       5.57641627      12.98600112       2.99800000      -0.17822640       0.14415834      -0.07867267
Fe      15.74567318      16.11348777       9.58448149       2.34500000      -0.02024426       0.35982249      -0.10094482
Fe      17.81158430      16.94150686       8.44174060       2.83800000       0.04031221       0.09032964       0.14680665
Fe      10.99988758       7.61383101      14.42875009       2.64600000       0.03012866      -0.12981792       0.17462183
Fe       7.65822685      11.03360411      15.78316207       2.90500000      -0.29607294      -0.15612647       0.02916371
Fe      12.65103573      18.61379708      11.32626019       2.83900000       0.38418770       0.13974535      -0.15156820
Fe      12.07044134       9.97428705       8.75268756       2.44400000      -0.20978345      -0.32260114       0.01259892
Fe       9.81719497       5.00000000      11.33740998       2.84300000      -0.18418534      -0.32427829       0.02615027
Fe       7.94103521      16.22201727      10.69564972       2.69400000       0.21805727      -0.00891406      -0.01784911
Fe       9.75522875      10.49493078       8.11469458       2.18700000       0.28002143       0.10903853       0.38358299
Fe      14.46380726      11.50744844       5.03705213       2.86600000       0.24869713       0.10706690       0.08861345
Fe      12.02057056      15.58284413       5.97644160       2.79300000       0.05398599       0.29225349      -0.24290608
Fe       7.79044023       9.44706151      11.23676371       2.28600000      -0.04655749       0.25571945       0.06223644
Fe      11.92782894      18.76976676       8.91436070       2.90500000      -0.08051342       0.02594407       0.06876200
Fe       9.36993171      11.38098281       5.85058181       2.73700000       0.02282273       0.37529749      -0.32757992
Fe      18.20994134      15.26153753      13.31996073       2.85700000      -0.04380327       0.24039709       0.21874335
Fe      13.98124692       7.85319006      15.41270166       2.97200000       0.01339694       0.18447653      -0.26465021
Fe       8.45969602       8.36858549      15.41747984       3.00800000       0.31545755       0.30095953      -0.13330357
Fe      12.26829893      14.11498615      12.97593635       2.30300000      -0.04979512       0.16888217       0.22950554
Fe      16.12295604       7.39414077      10.33878620       2.91400000      -0.27139494      -0.04077334      -0.29292380
Fe       8.99823547      17.95216835      12.06380854       2.86600000      -0.21693878       0.14705851       0.14088513
Fe      13.75003111       5.99479715       8.68901723       2.73800000       0.57091217      -0.18384220      -0.01430082
Fe      13.61317900      12.69632363      16.93115768       2.58500000      -0.08413715      -0.12592935       0.08119557
Fe      12.69126087      12.67161202      11.40708239       2.27600000       0.09062721      -0.96369919      -0.93901261
Fe       7.17766476      11.95942734      11.63091140       2.37100000      -0.02589121      -0.12497765       0.17356324
Fe      14.99654508      12.42163694      10.72557112       0.78000000       0.38820059      -0.49204207       0.55147964
Fe      17.54007701      10.58332483      14.14403517       2.77400000      -0.10083969      -0.25028133       0.31285362
Fe      15.24290041       6.98831073      13.13706888       2.88900000       0.36740137       0.04162936       0.18544002
Fe      13.88374222      10.64041635      10.11070784       1.69100000       0.02898344       0.16699588       0.33741444
Fe      10.38061580      15.18375447      16.25355394       2.83600000      -0.58495627      -0.06821160       0.39737852
Fe      10.47081697       8.26172152       7.93802680       2.23400000       0.45270233      -0.18220863      -0.17644519
Fe       9.79986859      10.12797304      14.80615700       2.49900000       0.12462345      -0.04080255      -0.28579849
Fe      17.12823031      11.00614756       6.74142372       2.83200000       0.01240396      -0.15064413      -0.28189295
Fe       8.21375333       8.64800018       8.92668140       2.43600000       0.19651355       0.06108301       0.09424809
Fe      13.33161238      10.54734291      12.54888752       2.26500000      -0.40060865       0.16624101      -0.14115328
Fe      14.43138129       8.59845380       9.03102291       2.57600000       0.37366548       0.12765825       0.14675192
Fe      11.32890159      16.56530639       8.14149978       2.38300000       0.01307953      -0.12173294       0.17340042
Fe      11.23270845       9.74758580       6.18423597       2.41800000       0.16435558      -0.11604256       0.20141861
Fe       6.12801846      14.25629036      11.11948054       2.91900000      -0.15539611       0.19275804      -0.06148931
Fe      13.39005518      11.84177455      14.50430926       2.24000000      -0.08317801       0.07354701      -0.41751265
Fe      14.53939512      15.53959206       5.82749747       2.84900000      -0.09474500       0.06203942      -0.00557518
Fe       7.59585529      13.17284576       6.26115756       2.90000000      -0.46154082       0.05711378      -0.27166537
Fe       6.69289569      12.67963901       9.00842861       2.68800000      -0.25653657       0.02739287      -0.23778654
Fe      18.38160738      11.08407132      11.84019356       2.89600000      -0.13291673      -0.14658881      -0.08098262
Fe       9.51530964      10.47938126      17.18433908       2.85800000      -0.19139627      -0.14662455       0.31529417
Fe      13.63479295      10.80756726       7.15081055       2.55200000      -0.32045747       0.13466641      -0.20415611
Fe      11.16544424      11.82489355      13.65820329       2.55600000      -0.15322116      -0.21784173      -0.19426860
Fe      17.05941141       8.78320476      12.52698691       2.76400000       0.10157854       0.10674693      -0.02878680
Fe      13.74991058       6.59581806      11.10453958       2.70500000      -0.19515827       0.41709270      -0.15098117
Fe      17.61760408      13.05496522       7.91941173       2.72200000       0.25457841      -0.22597251      -0.52230750
Fe       6.72151723       7.83437055      12.69328446       2.90400000      -0.09612501      -0.02332116       0.29189172
Fe       9.59089611      12.58979674      15.95660387       2.53700000       0.38509070       0.06351708      -0.06040387
Fe       9.79208574      15.15594328       9.37681179       2.30900000       0.07441200      -0.15388637      -0.00842795
Fe      15.62257610      12.12581128      15.11509392       2.38700000      -0.03717077      -0.05713698      -0.43194884
Fe       7.91321568      14.35111267      12.76355601       2.36100000      -0.12476166      -0.26960613       0.03239668
Fe       9.09828687       8.37148599      13.07314609       2.27200000      -0.47905756      -0.24994247      -0.20966818
Fe      13.31750793       9.35262994       5.06383032       2.85800000      -0.15022406       0.09793142      -0.24049811
Fe      11.93463230      14.74108849      10.17452986       2.34000000      -0.44423768       0.09678172       0.20296096
Fe      13.22038983      16.80196502       9.70770855       2.40200000      -0.05836225       0.38497833      -0.28779196
Fe      14.36793471      15.51687564      13.07242920       2.23900000      -0.12121269       0.21917193       0.25614678
Fe      15.59393441      13.78117765       9.08934986       1.97200000       0.47766575      -0.06679434      -0.06112988
Fe       9.34341957      10.84238169      12.28499824       2.05500000       0.13539004      -0.82423589      -0.29930013
Fe      12.99553764       7.99226928       7.02281674       2.63000000      -0.16647290       0.49204062       0.15365904
Fe      15.88374237      11.97978246      17.42779788       2.82800000       0.03205248       0.21668839       0.16827719
Fe      16.59094719      10.02271419      10.45007248       2.40700000      -0.23721916      -0.34962804      -0.45870223
Fe      12.84720871      15.12933164      16.85937756       2.86400000       0.02621314       0.18736371       0.30542174
Fe      12.41330729       9.66198125      14.70414691       2.26400000      -0.00936098      -0.19836971       0.59008064
Fe      17.71153707      16.58599151      11.22263868       2.79100000      -0.00607539       0.23426308      -0.04886110
Fe       6.49546811       8.39668957       7.55463963       2.94700000      -0.10317935       0.01267081      -0.00802753
Fe       6.25079807      10.32940390       9.55353221       2.67900000       0.13930160       0.36542205      -0.31048544
Fe       8.30802290      13.80451122      10.41386675       2.25500000       0.15723418      -0.34341061      -0.29493236
Fe      12.00204898      15.98316808      14.54251360       2.71400000       0.12297798      -0.17770870      -0.37913040
Fe       7.41462489       6.35128732       9.07595938       2.85400000      -0.31910114      -0.02195916      -0.19754533
Fe       8.85078914       6.75226722       7.11543738       2.80900000      -0.34589563      -0.30339707       0.04616170
Fe      12.54822610       8.86396762      10.96884498       1.49900000       0.43080743       0.49558674       0.30435023
Fe      10.67727783      17.33102108      10.50153536       2.48400000       0.29389114      -0.21480142      -0.28576409
Fe      14.11504973      14.70264945      10.75790533       2.11000000      -0.10301271       0.15817997       0.22488040
Fe      11.08016975      17.86750048      13.19652345       2.76900000      -0.13949221       0.03313589      -0.09826869
Fe      16.23413796      14.67038426      14.52950303       2.47600000       0.18580430      -0.22986046      -0.51937464
Fe       9.36649373      16.40255009      14.29356736       2.72100000      -0.19111474       0.17720818      -0.06336406
Fe       7.49576811      10.85100322       7.47477917       2.62900000      -0.10895545       0.13937944       0.16357618
Fe      11.92266329       5.21340673      10.16580224       2.84900000       0.07147091      -0.33397551       0.07309983
Fe      11.80927194      13.46891774      15.38380675       2.06100000      -0.14444063      -0.05277336       0.09799860
Fe       9.46962153       6.06530601      13.43546935       2.89800000      -0.02983260      -0.15443599       0.02440456
Fe       7.56385551      14.94132284       8.37194836       2.83600000      -0.21275880       0.31710921      -0.17478631
Fe      18.28807903      10.91851070       8.91707066       2.89900000      -0.17280896      -0.20094552       0.18404025
Fe       6.14053000       8.04057394      10.29113770       2.77900000      -0.31745824      -0.46257040      -0.05328349
Fe      15.27529129       7.12829763       7.29970862       2.86000000       0.39344517       0.10059450      -0.08635687
Fe      15.41241224      14.31583158      16.77628142       2.85900000       0.41843369       0.14666774       0.19299054
Fe      18.89264893      13.85241164      11.56851934       2.89100000      -0.34781082      -0.02052235      -0.03338020
Fe      16.46670874      15.15170355       7.31741218       2.65400000       0.11029195       0.15377625       0.03062094
Fe      13.93465885      14.11974687      14.92953921       2.08400000       0.25470695       0.26839790      -0.13567678
Fe       7.35986181      10.06120790      13.61823029       2.56500000      -0.22848826       0.17564176       0.04404599
Fe      11.47220138      14.19893868       7.84010572       2.20400000      -0.25361204       0.00464418      -0.00944433
Fe       9.03270970      13.02019566       7.85178538       2.37500000       0.85022292      -0.21993837       1.03820375
Fe       7.33089154      16.52237488      13.00078104       2.85400000      -0.15813709       0.04823417       0.16768859
Fe      14.95689201      17.32344692      11.46405765       2.55100000      -0.14916274      -0.19719822      -0.23943703
Fe      10.45871980      13.54848172       5.71964946       2.73700000      -0.05581841       0.08794024      -0.40501622
Fe      11.43013776      11.91497910       7.29561027       2.22400000      -0.06102570       0.16152027      -0.12800045
Fe      16.64593325      18.36700391       9.93694847       2.80700000       0.07538107       0.05944678       0.08161069
Fe       8.72828427       9.01010644       6.34861041       2.78700000      -0.07729650      -0.03527803      -0.28337538
Fe      12.41362198      16.29217690      11.96819742       2.30900000       0.25919013       0.29771325       0.12221083
Fe      10.09207251      13.11780882      11.75846054       2.40400000       0.26943363      -0.08027500       0.04695536
Fe      10.07964467       8.90703545      10.41088701       2.56600000       0.16476184      -0.10200362       0.05739801
154
Lattice="23.31305778 0.0 0.0 0.0 23.425641349999996 0.0 0.0 0.0 24.20928711" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="17.43719381453872 1.9873642476121327 1.8519056206712803 1.9873642476121327 12.991168672159763 1.1274451175923954 1.8519056206712803 1.1274451175923954 11.503140579114678" energy=-1143.21072156 stress="-0.001318875686093147 -0.00015031583713894623 -0.00014007031876919022 -0.00015031583713894623 -0.0009825971241634536 -8.527518640971046e-05 -0.00014007031876919022 -8.527518640971046e-05 -0.0008700489645791741" free_energy=-1143.66156746 "energy_our GAP"=-1149.1723747422966 "binding_energy_our GAP"=-3.981387039412902 "energy_GAP Dragoni"=-532851.6579558457 "binding_energy_GAP Dragoni"=0.711044786939965 "energy_EAM Mendelev"=-541.5312456122194 "binding_energy_EAM Mendelev"=-3.5164366598196066 energy_Finnis-Sinclair=-559.8234881644794 binding_energy_Finnis-Sinclair=-3.6352174556135024 pbc="T T T"
Fe      10.03527614      12.93576425      14.30892529       1.77800000       0.33601562       0.79268096      -0.22570831
Fe      10.94037064       9.38466634      14.08496614       1.21800000       0.97515154      -0.31247965      -0.25677373
Fe      15.15460611      15.76959409      13.84354217       2.34300000       0.40868629       0.02135031      -0.02814177
Fe       8.72089014      11.96995481      17.72984135       2.93500000       0.10511897      -0.37964403      -0.35699962
Fe      14.42911961       8.99584824       8.60285975       2.71400000      -0.18636286       0.06930098       0.20422170
Fe       9.02930115       6.89489358      16.25028593       2.91300000      -0.08588606      -0.26065668       0.13377780
Fe       8.96691634      10.88335432      13.42572571       2.74700000      -0.17063456      -0.03808772       0.15222782
Fe      15.97879404      13.24246517      10.58653533       2.38800000       0.41697481      -0.11079612       0.36407235
Fe      12.28182613      11.39671015       5.60716553       2.86400000      -0.00096442       0.03559869      -0.27248058
Fe      16.02669678      13.43584525      13.63500628       2.34100000      -0.94335027       0.46264478       0.60768017
Fe      10.24699531      17.88575036      12.12159877       2.81200000       0.13759118       0.17652512       0.02016742
Fe       9.05268601      12.49361792       8.40664397       2.48000000       0.41276146      -0.03430231       0.16582613
Fe      10.53008134      14.69474109      18.60152603       2.94100000      -0.29877653       0.55666371       0.14350187
Fe      15.72342304      12.51550169      16.01060528       2.11000000       0.16166374       0.37726001       0.13448821
Fe      12.96674908      14.12110804       8.40571578       2.05700000      -0.29411446      -0.35669567      -0.38330243
Fe      10.43494401       8.01318030      10.33695816       2.46100000       0.12818949      -0.09490754       0.33993888
Fe      14.92828435      14.14401644      17.76359370       2.47200000      -0.09727798       0.00355083      -0.12086447
Fe      15.37478815      11.20560259       9.27430191       2.27600000       0.79805456      -0.18344929       0.07333413
Fe      13.41437448      10.54068099      18.47655527       2.67300000       0.02602766      -0.41121529       0.32222987
Fe      16.13117355      14.79985078      15.75664332       2.24500000       0.41271168       0.21784894       0.13098887
Fe      13.33941017      12.89417156      19.20928711       2.91500000       0.17672733       0.25496776       0.22741642
Fe      11.96037636       9.58404315       9.05704874       2.18200000      -0.10078509      -0.15104667       0.26797674
Fe       8.56531022       9.52429769      11.24899245       2.10500000      -0.24834705       0.09158125      -0.36470373
Fe       7.57906809      16.79418808      14.78520379       2.90100000       0.33391054       0.07226575       0.28752083
Fe      13.18502411       9.70529263      12.64480843       2.09100000       0.11710569      -0.02103312      -0.01217637
Fe      13.36675732       6.20784435      14.23535230       2.68300000      -0.10431164      -0.30821349      -0.12781864
Fe       7.80027101       7.26512952      11.32800672       2.73800000       0.18396685      -0.44906173      -0.07694009
Fe      13.16438693       8.01111088      10.54491690       2.36400000       0.39644946       0.01462576       0.14046893
Fe      13.85768812      16.11682605      18.59859283       2.89800000       0.02896762       0.21205228       0.04924872
Fe      11.30216155      12.85369252       7.28263921       2.28700000      -0.38002663       0.04711101      -0.36526315
Fe      14.00588317      16.21478951      16.12120008       2.46800000      -0.13801262      -0.52584357      -0.26685521
Fe       6.75581991      15.01180621      11.39241093       2.80300000      -0.09459295       0.27835153      -0.14519914
Fe       8.18717638      15.02505342       8.85560713       2.71100000      -0.42339435      -0.03320970       0.16579265
Fe      14.48938223      15.26820501      10.05724526       2.53300000       0.04177582       0.06798749       0.03879915
Fe      16.29866645      17.01325086      10.24082380       2.82600000      -0.11962897       0.09854638      -0.05369765
Fe      14.01897229      17.67259295       9.62758005       2.84600000       0.16715711       0.16326568      -0.23517456
Fe      12.92983705      12.03552997      12.05733352       1.63800000      -0.48005141       0.39187436      -0.35336484
Fe       6.18126681       9.03018813      10.83714309       2.84300000      -0.41308642       0.19479273      -0.19627335
Fe      14.05165859      11.70011039      14.32966006       2.53000000      -0.16785941       0.00648583       0.34461971
Fe       6.28896567      11.67747818      14.03798754       2.69500000       0.26567029       0.10903927       0.19508213
Fe      12.46617483      14.39832989      17.48727592       2.26300000       0.62416973      -0.04313187      -0.09766661
Fe      13.74192993      12.81411138      10.03010714       1.95700000       0.34893202      -0.33889522       1.07518793
Fe      12.20682126      13.74864713      13.57164307       2.00900000       0.06653624      -0.38208361      -0.49454375
Fe      10.58020674      14.44032832       8.86593869       2.36200000       0.02472123      -0.07832830       0.13651336
Fe      11.18915430      13.62242579       5.00000000       2.90000000      -0.07036414      -0.16122220       0.08294494
Fe      16.18595061      16.25667666      17.68600342       2.88800000      -0.03302196       0.20066853       0.10942692
Fe      10.48891910      15.19181330      12.70680817       2.49100000       0.25393032      -0.36262559       0.31173604
Fe      17.85747401      12.67481713      12.69798873       2.64800000       0.54324901      -0.36603180      -0.72639293
Fe      15.54782816       9.33129055      11.19587606       2.40400000      -0.23793103      -0.23218684      -0.13169085
Fe      18.07796378      13.16201285      15.35330958       2.85100000       0.09241064       0.10788681      -0.21206565
Fe      15.59147207      11.65035550      18.35395871       2.81200000       0.08339770       0.01626915       0.10563335
Fe      11.94105287       7.45398704      12.52399465       2.45300000       0.05617373       0.26072697       0.12537668
Fe      17.47540563      11.09843427      10.72895106       2.70400000       0.12031694       0.09960264       0.10863525
Fe      14.93510318      10.13203847      16.20958964       2.47800000      -0.49684825       0.39686121      -0.66913449
Fe       6.96061417      12.44035129       7.64677182       2.92500000      -0.21549137       0.09621572      -0.26304813
Fe       7.93659808      12.75670638      15.37945924       2.50500000       0.02821666      -0.06401117       0.10207132
Fe       9.90682959      16.66957187       8.04566171       2.93800000      -0.32308289      -0.02595704      -0.05746276
Fe       6.84322290       8.06205930      15.41594578       2.87200000      -0.06103824      -0.48422626       0.36727781
Fe       8.16089837      17.03142728      10.21820991       2.85000000      -0.69516019       0.05160984       0.15080525
Fe      14.54237211      18.03590708      14.33860660       2.73000000      -0.05645842       0.18521580       0.07986527
Fe      10.94146286       8.42696333      16.33829129       2.35200000      -0.04078313      -0.33010082      -0.10857247
Fe       7.00650592      13.12570146      10.03909822       2.48000000       0.03578704      -0.34713136       0.04940634
Fe      11.35337428      12.09260537       9.69956443       2.63900000       0.20850543       0.11671367       0.00865048
Fe      11.87486523      16.77350207      17.43745127       2.76700000      -0.12402153       0.02931623       0.28219945
Fe      10.75046410      10.58025509       7.27734657       2.26600000      -0.02830702       0.38334866      -0.26045121
Fe      12.46936989      16.63355986      11.24552834       2.32000000      -0.05329314       0.58075965       0.33484654
Fe      11.06733005      10.12174337      11.52806428       2.68100000      -0.14754464      -0.13515986      -0.03457845
Fe      14.53624777      15.88999182       7.76007758       2.94100000       0.20415034      -0.09710195       0.44265816
Fe       7.44801584      10.39744584      15.68066828       2.66300000      -0.13779012       0.36917415      -0.02935293
Fe      16.66495608       7.64643736      13.05761261       2.79800000       0.15915660      -0.03019628       0.26577786
Fe       9.38328405       6.22892391       9.39577758       2.88000000      -0.05903971      -0.00871313      -0.18616997
Fe      12.04090619      14.35469401      10.91842916       2.51600000      -0.14672519      -0.36700903      -0.32488550
Fe       9.95426327      11.01308856      15.93426831       2.56600000      -0.22144914      -0.18763837       0.23718249
Fe      16.75474936      14.94609682       9.08092636       2.77800000       0.03769246       0.22671125      -0.28326590
Fe      11.07377355       9.84686408      18.21148343       2.80200000      -0.28175015      -0.07328506       0.29913754
Fe      13.67020358      12.25680764      16.91126629       1.90200000      -0.27251727       0.12856380       0.15340098
Fe      10.64469229      12.56526009      12.07713454       1.64600000      -0.25115037       0.46478683       0.33528357
Fe      13.50076637      10.44591677      10.45851396       1.83400000      -0.16460711       0.58986317       0.05987554
Fe      11.32146616      18.26007852       9.86258952       2.93500000       0.04126440      -0.35891983      -0.02958573
Fe      13.29842419       8.45629552      17.28380243       2.74000000       0.43519087      -0.03092609      -0.03521686
Fe      12.23460763      16.26701112       8.87442477       2.30800000      -0.09754159       0.26598749      -0.01341357
Fe       9.64810430       8.17435738      12.67846709       1.84200000      -0.29063141       0.40777952       0.16021645
Fe      14.48384352      18.17138412      17.00613111       2.93300000       0.00582027       0.12587797       0.10569820
Fe       9.20952134      14.11410330      10.81000303       2.25400000       0.20086397       0.19824550      -0.22933595
Fe      17.56313383       9.93626992      12.81831954       2.59700000       0.12356551      -0.02815774      -0.07330672
Fe       8.06840568       8.33253504       9.11461019       2.75900000      -0.13578897      -0.30161799      -0.08167151
Fe       6.63454702      14.60361839      14.06995614       2.80400000      -0.15413073      -0.03859133      -0.05816766
Fe      12.53257835      18.42564135      12.91488240       2.85700000      -0.18234665       0.21300981       0.03897130
Fe      13.89525059      14.07924009      15.16040344       2.32200000       0.05046867      -0.39045825      -0.31392140
Fe      10.21557793      17.13308660      14.32468820       2.65700000      -0.12438753       0.17316881       0.05038490
Fe      14.43301126       7.58750758      12.65272705       2.20300000      -0.16319419      -0.16110100       0.44873529
Fe       5.51670572      13.02649856      12.23437071       2.79800000      -0.19180514       0.48003853      -0.18203428
Fe      17.77520199       8.35389712      11.07198722       2.79100000      -0.03768772      -0.04476098      -0.36367461
Fe       8.18719737       6.66004497      13.78251177       2.86300000      -0.39964069      -0.00936049       0.34657557
Fe      11.40721952      15.26951451      15.46141857       2.48500000      -0.01771235      -0.13393248      -0.26526794
Fe       7.05917968       9.07908049      13.24846773       2.69300000       0.16983297       0.06645803       0.00284573
Fe      17.76352495      15.20974820      13.95708760       2.78100000       0.05986049       0.24252114      -0.02836642
Fe       9.54100038      16.42922010      16.60145472       2.84100000       0.11478993       0.00968485       0.04655898
Fe       8.95012347      11.82123431      10.79277110       1.66800000       0.97618712      -0.12362002       0.61804107
Fe      17.06864243       9.03841029      15.30848196       2.82500000       0.28405113      -0.02760109       0.14598707
Fe      17.38777371      11.00062729      16.87689588       2.85200000      -0.00704654      -0.15365828       0.12813374
Fe      15.39882415      11.56300526      12.15830247       2.54100000      -0.33073457      -0.47277246       0.02124569
Fe      11.55243306      15.25983480       6.70836563       2.78100000       0.54312433       0.27801020      -0.21854071
Fe      10.69108598       6.67035178      14.47229900       2.61700000       0.15952992       0.53495618      -0.14420009
Fe      11.29943766      12.19139693      18.03075844       2.62400000       0.10229530      -0.28379142      -0.08756472
Fe      13.04016983       8.60400543      14.79662307       2.48100000       0.34665184      -0.62404799      -0.27664970
Fe      12.31395199      17.88558989      15.36282649       2.73500000      -0.20536487       0.23832146       0.13500530
Fe       9.78630691       5.95732445      11.93101527       2.63100000       0.13096370      -0.09140791      -0.06500933
Fe      13.69538961       5.61827998      11.68811890       2.81200000       0.05554391       0.15983692       0.01801413
Fe       9.68490420      10.21073879       9.32163688       2.17100000      -0.01563121      -0.31240908      -0.09249209
Fe      12.68288952      16.16761003      13.63754971       2.53300000       0.62611010      -0.17868381      -0.08712849
Fe      12.33850437      10.44886418      16.18266601       2.36200000       0.06628146       0.24528390      -0.12199500
Fe      17.40381845      12.43829288       8.70181401       2.88500000       0.00051351      -0.03304271      -0.19543633
Fe      13.46904313      13.38025503       6.16334074       2.87900000       0.13389402       0.15497656      -0.08972843
Fe      18.28960974      15.61034119      16.29850575       2.90500000      -0.04520346      -0.19463388       0.23157638
Fe       9.26122644      14.35430327       6.73819316       2.86300000       0.15134380       0.24738987      -0.31866137
Fe      15.25755028       9.57548107      13.73756360       2.36500000       0.09861481      -0.10894626       0.21195609
Fe      16.52482596      17.14957568      15.44219397       2.75900000      -0.05381599       0.16458923       0.05432680
Fe      17.28869298      13.63504636      17.59028135       2.87400000       0.20550242       0.04999641       0.21951936
Fe      12.31232241       7.28009452       8.44889789       2.79000000      -0.10399035      -0.07399305      -0.18739671
Fe      15.85061512       9.15206541      17.94960261       2.90900000       0.07535875      -0.11431109       0.11027578
Fe      10.18765285      16.22623575      10.44281423       2.05800000       0.49589884      -0.01976102      -0.13678000
Fe      13.22728299      11.44227747       7.95809793       2.47700000      -0.02457637       0.02127341       0.17389738
Fe       8.98960787      14.98191065      14.61774234       2.20100000      -0.20372909      -0.30024843       0.13150412
Fe       7.26578606      10.67710958       9.32648285       2.47200000      -0.14141502       0.29728011       0.20718606
Fe      11.70135081       5.00000000      12.96890130       2.85100000       0.22966070      -0.03956339      -0.31514040
Fe       8.95169477       8.77204037      14.86021966       1.97900000       0.13381328      -0.00412182       0.23434444
Fe      15.20680662      13.33291907       8.00655548       2.64400000      -0.06521099       0.15483184       0.23101694
Fe       5.00000000      10.31283687      12.53706137       2.85100000      -0.27794273      -0.10645838      -0.18028609
Fe       8.81803868       9.22459659      17.25551993       2.83100000      -0.30776153       0.24073743       0.41812858
Fe      12.29458560       6.48021522      16.29094688       2.85800000       0.04784840       0.03706782       0.15021863
Fe       7.05021348      11.22340514      11.84446102       2.06700000      -0.55924617       0.06040319      -0.18356055
Fe      11.69815808      11.31609104      13.88197611       0.14300000      -0.30549846       0.35010514      -0.41895075
Fe      15.52272979       7.16854420      10.34914826       2.91800000      -0.03755587       0.32530963       0.24615575
Fe      12.72055993       9.18434173       6.83349036       2.84700000       0.17326204      -0.09870548      -0.05028034
Fe       8.42231701      16.25577243      12.54811291       2.51200000      -0.23132609      -0.24203327      -0.09017481
Fe      16.80149250       9.32125055       9.10984096       2.83400000       0.22207253      -0.11300738      -0.31796195
Fe       8.34495333      10.21035016       7.24523707       2.87800000      -0.15121707       0.00260623      -0.30236688
Fe      15.09740100       7.66139322      15.47489927       2.85800000      -0.12290889      -0.16885472      -0.19513804
Fe      18.31305778      13.74808726      10.57724768       2.86900000      -0.03358666       0.00367394      -0.13446561
Fe       7.71970458      14.88570388      16.63406826       2.92000000      -0.17076877      -0.22052860      -0.16760176
Fe      16.79686393      17.32940543      12.99783528       2.85600000       0.24102776       0.21875122      -0.02974940
Fe      14.17095314      14.16840535      12.29915356       2.55100000      -0.09168089       0.24354883      -0.36511280
Fe      15.14501186      10.91923443       6.88235269       2.96300000      -0.04360173      -0.06290156       0.11010720
Fe       9.88389233      13.72874237      16.66570447       2.12800000      -0.56742630       0.06877651       0.06005466
Fe       9.48461309      12.09366843       5.89592253       2.85200000      -0.26412192      -0.18993708      -0.12862112
Fe      11.85922241      12.77025601      15.71768937       1.54400000       0.06711149      -0.07294624      -0.18761573
Fe       8.10268217      13.34049679      12.76750279       2.53400000       0.20997226      -0.08273360       0.04874148
Fe       5.21598102      11.48135706      10.31266753       2.87600000      -0.13733108      -0.11609100       0.01237767
Fe      11.73834770       5.95607703      10.44310571       2.66600000      -0.27115860      -0.36946701       0.14646769
Fe      16.79649255      11.29103708      14.47537745       2.16600000      -0.23775206      -0.26067918      -0.08762093
Fe      16.60740104      15.19917293      11.78098911       2.56700000      -0.25068903       0.10815419      -0.03797756
Fe      10.19448404       8.28594495       7.85386993       2.76700000      -0.15460870      -0.38950740      -0.44200181
Fe      14.62275274      17.15554359      11.98467419       2.48300000       0.17729242      -0.47534821       0.05364937
155
Lattice="24.4415506 0.0 0.0 0.0 24.24966423 0.0 0.0 0.0 23.355692750000003" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="9.112948949759993 2.942723694739873 2.4895962248567285 2.942723694739873 12.851981375935537 2.2964200078732286 2.4895962248567285 2.2964200078732286 15.215240061977338" energy=-1150.45369033 stress="-0.0002225370632496 -7.18609412378713e-05 -6.079562561046703e-05 -7.18609412378713e-05 -0.00031384376321065343 -5.607828677161534e-05 -6.079562561046703e-05 -5.607828677161534e-05 -0.00037155424206774195" free_energy=-1150.93911287 "energy_our GAP"=-1156.9457914539921 "binding_energy_our GAP"=-3.9833951583428906 "energy_GAP Dragoni"=-536311.5892540708 "binding_energy_GAP Dragoni"=0.7119764178232799 "energy_EAM Mendelev"=-545.8462932793311 "binding_energy_EAM Mendelev"=-3.5215889888989103 energy_Finnis-Sinclair=-563.6512598639961 binding_energy_Finnis-Sinclair=-3.6364597410580393 pbc="T T T"
Fe      14.17397478      14.93851182      13.79557688       2.53500000      -0.07545470      -0.00712785       0.00227725
Fe      12.57217647       8.73255864       8.61897503       2.26700000      -0.04414076       0.20733343      -0.36622532
Fe      10.57067574      17.50891376      14.85780244       2.91300000       0.15488618      -0.20851856      -0.19510245
Fe      14.65228684      12.34269669       8.04773870       2.52900000      -0.14144391       0.06026428       0.06086343
Fe       7.01081187      15.36688719      10.22351855       2.80600000      -0.11915828       0.63222534      -0.29723223
Fe       8.45194037      14.22462397       8.61216211       2.42000000       0.23404314       0.02079738      -0.04022753
Fe       9.02740993      14.11689371       6.27620395       2.86600000      -0.19411410      -0.25334683      -0.33426322
Fe      14.68346964       9.14943005      14.49126607       2.70200000      -0.17485234       0.04527878      -0.34378579
Fe      16.45637936      15.82987769       9.57923198       2.66100000      -0.01778655       0.04233516       0.02179051
Fe      11.64999316      15.40748244      14.24057643       2.30800000      -0.04834392       0.21284933       0.45405661
Fe      14.07200261      12.10897201      14.83181430       2.27400000      -0.31706299       0.19193987      -0.49633986
Fe       7.56172096       7.69481935      12.03674885       2.75700000      -0.17136120      -0.07299207      -0.16858818
Fe       6.30621087       8.77725143      13.88021812       2.84500000       0.11105132      -0.13512117      -0.08488047
Fe      14.80834280       7.21271339      12.69221361       2.11900000       0.26473414      -0.53794727       0.08859220
Fe      12.28094841      19.24966423       9.84746416       2.88900000      -0.09790263       0.14569532       0.00492301
Fe      11.97974963      11.98326148      16.12481733       2.30300000      -0.63375048      -0.05311289      -0.06845338
Fe      12.17786588       8.09848350      17.85366178       2.90400000      -0.14043161       0.23719543       0.01321714
Fe      12.76665177       9.87479502      10.68491915       1.84400000       0.24044782       0.13229725       0.51455594
Fe      12.14319932      15.38935764       9.50935601       2.03500000       0.44082542      -0.02922912      -0.27535384
Fe      12.99980678       5.59074568      12.66369636       2.76800000       0.03125995      -0.10353304      -0.19413127
Fe       8.57084003       7.22413683      14.31018017       2.78200000      -0.29331235      -0.08303245       0.26437529
Fe       7.95843645       9.03494510      15.68704935       2.63400000      -0.16058061       0.34573913       0.54948706
Fe      14.34012956      14.97774511       8.61188610       2.13700000       0.63347977      -0.19034072       0.07426524
Fe      10.61842804      10.49815075       9.54352715       2.34200000       0.48250412       0.13815798       0.21958784
Fe      12.50911183       8.14101878      12.92004057       2.66000000      -0.02880303       0.47455137       0.09204072
Fe       9.91354417       7.81177184      12.52905420       2.17000000      -0.91005324       0.05300870      -0.50173896
Fe      16.00567147       7.64385051      10.29214646       2.67400000      -0.12082283      -0.00876052      -0.13120575
Fe      16.85178818      11.67945973       9.08219942       2.46100000      -0.33586720       0.28726535       0.08707344
Fe      11.65886772      13.53730997      17.95470166       2.82500000       0.10926067       0.19165950       0.04250708
Fe      11.14629245       6.47715616      14.17665133       2.74000000       0.00850314      -0.04286723       0.04195575
Fe      10.69910225      13.38533631       9.94012306       2.57600000       0.16047685      -0.19280064      -0.23368977
Fe       7.72944346      12.22027885       7.25117358       2.84800000       0.01069964       0.10409936      -0.16135289
Fe       8.44509091      13.64231667      11.05277679       2.15900000      -0.15116434      -0.02341777      -0.15804324
Fe      14.67876473      11.49371297      10.65458670       2.29200000      -0.22800402      -0.18116923      -0.25724872
Fe      10.90238806      15.64203089      16.53886024       2.72800000       0.10568523       0.40449239       0.14026825
Fe      14.69940693       9.21167884      11.76446900       1.51800000      -0.35626455       0.15402575      -0.14283465
Fe       6.89813325      11.12986467      15.12450403       2.44400000      -0.19449614      -0.37703902      -0.12380460
Fe      18.34504601       8.32007244      10.87518208       2.90000000       0.18087213      -0.26200287      -0.21507189
Fe      16.57121879      15.48947777      14.41849974       2.83000000       0.00983629       0.17815723       0.13466955
Fe      11.35018035      18.91155602      12.39681707       2.90100000       0.14913719       0.03723206      -0.04970822
Fe       9.80406541      15.73119246      10.42432310       2.63700000      -0.03125147      -0.22257055      -0.08409471
Fe       9.97410523      11.71599872       5.54733148       2.93200000       0.17069885       0.01918104       0.24685108
Fe      13.29318424      13.47253445      10.19932979       2.13000000       0.04170024      -0.29803832      -0.34393003
Fe      18.05619308      10.95680902      16.59840701       2.91400000       0.07763475      -0.15686213      -0.01082504
Fe      18.51396924      10.22342479      12.40885525       2.60100000       0.27326322      -0.02225812       0.08457863
Fe       5.75304714      11.06264638      13.08800796       2.62600000      -0.05007179       0.28997345       0.15578587
Fe      13.82629194      18.60106151      11.55733240       2.71400000       0.21194338       0.02201104       0.04426540
Fe      14.36639452      13.09838000      12.28201455       2.10900000       0.13780979       0.15769704       0.03911792
Fe      14.31716278      15.85974664      11.09761260       2.68100000      -0.27601755      -0.13323564       0.04806904
Fe      12.34491567      11.10151596      18.35569275       2.92500000      -0.14711132      -0.20784329       0.11970584
Fe       5.00000000      11.79816163      10.89839673       2.89500000      -0.11069516      -0.24139187      -0.13010866
Fe      14.86949799       9.59359551       9.13120767       2.52700000      -0.08343767       0.32248112       0.32608787
Fe      11.04765032       9.82818663      16.73629459       2.27300000       0.49828189       0.17361416       0.02477880
Fe      12.17135469      10.38916315      14.48072548       1.60800000       0.17638470      -0.00340642       0.03851024
Fe      14.08470473      12.46326361      17.28668383       2.66100000      -0.00766629       0.08876545       0.46510207
Fe      16.01179073      11.36900617      15.74983948       2.28900000       0.37165070       0.10214070       0.01833781
Fe       6.22005100       9.48556932      11.23855003       2.75900000      -0.14023837      -0.33872893       0.08286759
Fe      13.65533358      16.48268703      15.47969208       2.97400000      -0.07310154      -0.06752160      -0.04641305
Fe       9.53617182      11.54961827      11.62909265       1.49100000       0.59976693       1.12740908      -0.14011534
Fe      12.08110205       6.07149107      16.41153523       2.87500000       0.09733339       0.16465169       0.30995151
Fe       6.67166324      10.69774548       9.15121642       2.71400000      -0.18666901      -0.29256252      -0.07511729
Fe      15.33972144      17.11369211      12.91510197       2.74500000       0.09267236       0.00469371       0.17951940
Fe      10.34800767      11.80218760      13.73099973       1.47600000       0.65511472      -0.54404683       0.07386457
Fe      17.61617987       9.57100807      14.65487472       2.66300000      -0.30296611      -0.28548640       0.72485010
Fe      16.27802137      10.60760977       7.03185856       2.79400000       0.04376314       0.03230712      -0.34779374
Fe       6.15441214      13.61643688      12.18361274       2.72600000      -0.24547731       0.14637607      -0.04561033
Fe       9.85073886      11.87412247      17.71895947       2.66100000       0.01729646       0.26624318      -0.04038814
Fe      16.63947825      10.06014848      10.85466702       2.09400000       0.26165732      -0.01431266      -0.09622742
Fe      15.74255273      17.93491140      10.38583584       2.85600000       0.31605956      -0.28845699       0.00914106
Fe      13.76542170      10.20337510       7.08571742       2.36000000      -0.16133805       0.01496348      -0.38333919
Fe      14.88665123       5.53281604      10.92854185       2.92000000      -0.02593593      -0.29716751       0.03929509
Fe       8.69430092       9.44725581      10.54230779       2.54800000       0.28144065       0.24135295       0.60135880
Fe      10.22141029      16.76167054      12.59511382       2.47400000      -0.03140220       0.04807555       0.02551323
Fe      14.86252597       9.37045364       5.12198046       2.84900000       0.01117202       0.18394368       0.15403690
Fe      13.56452731      10.81279957      12.84859448       1.72800000      -0.67611043       0.27107530      -0.22140314
Fe      16.34438904      13.86358629       7.61185431       2.93700000       0.12580365       0.14911757       0.08938237
Fe      18.16416540      11.84954786      14.10024498       2.53700000       0.10126497       0.20670669       0.38293801
Fe       6.50357788      13.06467777       9.56021795       2.65800000      -0.16011637       0.19293012      -0.08265496
Fe       9.31125569      14.23165429      17.77569597       2.81900000      -0.28283330       0.09211392       0.33629902
Fe      14.28282964       6.89693970       8.61301660       2.80100000      -0.05952191      -0.14170328       0.08026758
Fe      14.75212069      11.83393602       5.56996009       2.85800000       0.01999265       0.00846017      -0.23340974
Fe      11.16601090      10.15192658       7.12702526       2.53500000       0.09773184      -0.21102018      -0.63797807
Fe       8.22512274      17.35183675      13.87573151       2.89300000       0.22244812      -0.16062284       0.26117909
Fe      12.41572511       8.26434676      15.40272100       2.28300000      -0.31321182      -0.34253694       0.12438305
Fe       8.12467260      17.35463119      11.25156576       2.80100000      -0.19932576       0.27775134      -0.23272633
Fe      15.40321125      16.61251473       7.47601153       2.90900000       0.00642166      -0.04005634      -0.31732609
Fe      10.19204727       9.05922414      14.51103903       2.34300000       0.52152477      -0.21441437      -0.04779109
Fe      16.83744286       8.48832824      12.74503615       2.24200000      -0.30795686      -0.09199656      -0.11073409
Fe       8.64341802      16.66749956       8.54625888       2.96000000       0.01570181       0.22407447       0.72947161
Fe       8.45414377      16.01553154      16.35881616       2.85900000       0.08649805       0.06960920      -0.08829302
Fe      15.69136757      10.80483365      17.94859063       2.88200000       0.05005737      -0.15587217       0.28163023
Fe      10.18820066      13.97085992      12.60433932       2.25900000      -0.10786252      -0.10146780       0.09631733
Fe       8.06430439      12.80829581      13.61777628       2.70400000       0.48648741      -0.17755995      -0.08151653
Fe       7.85333472      15.38159508      12.46846492       2.29800000       0.55353802      -0.03289466       0.02592262
Fe      11.03639613       6.09612384      11.43998531       2.70700000       0.32792574      -0.42255543       0.35673570
Fe      16.08898118      13.10938192      13.94042312       2.20600000      -0.18294736       0.29197367      -0.06961461
Fe      16.00327175      10.82274373      13.20266611       2.41300000      -0.34720959       0.06031973      -0.22147685
Fe      10.95515618       9.92796197      12.32912786       1.88600000      -0.08163013       0.21776112      -0.55789885
Fe      17.34684597       9.15416625       8.73556524       2.81000000       0.17493143       0.18781851      -0.03047305
Fe       9.07573939       6.96537404      10.18248740       2.77600000       0.11149610      -0.17636991       0.01897322
Fe       7.50998529      11.21527761      17.34092593       2.81200000       0.05330065       0.00302168       0.45391414
Fe       9.25873754      15.24725382      14.38375252       2.28000000      -0.72458247       0.21511678       0.42730671
Fe      18.10737305      13.86127600      10.37459509       2.88200000      -0.08916631       0.16745260       0.01445497
Fe      13.75520344      10.01311546      16.64851001       2.62100000      -0.03926932       0.14763323       0.13034422
Fe      10.22001325      13.50573119      15.54267641       2.53600000       0.52338298      -0.34446085      -0.07587874
Fe       7.82409600      13.32969391      16.06872256       2.69200000      -0.04424059       0.10288692       0.00080777
Fe      17.05067029      12.33166586      11.70992442       2.40200000      -0.17642147      -0.12609542       0.00032601
Fe      13.73441132      17.40917248       9.09571698       2.61000000       0.12813339      -0.16166139       0.22705302
Fe      16.18771229       7.19286430      14.73955721       2.83600000       0.09370356      -0.36636293       0.25843100
Fe      10.07493103      18.37786734      10.42331255       2.75600000      -0.31861394       0.06293457      -0.11342069
Fe      12.74639251      16.08231627       7.11595982       2.79500000       0.09190528       0.15476411      -0.46801899
Fe      12.70201837       8.06002168       6.40619520       2.98000000       0.39040748       0.13490256      -0.05948423
Fe       9.25335090      11.14120588      15.57744082       2.24200000      -0.07911397       0.05960407      -0.27354745
Fe      12.60024701      10.06769012       5.00000000       2.85400000      -0.38254062       0.03602666      -0.04255407
Fe      10.12500341       8.15525834       8.31065281       2.73500000      -0.54184790       0.38710192      -0.27235632
Fe      10.48047641      15.19544297       7.81810170       2.34800000      -0.17289362      -0.12732336       0.22068152
Fe      11.69837872       6.46704133       9.10741178       2.84700000       0.02752385      -0.21099521      -0.18524373
Fe      15.69211023      13.59417565      10.00551414       2.16500000       0.15398058       0.34201631       0.37036129
Fe      12.19845649      14.86785218      11.94578725       2.31100000       0.19819841      -0.10299188      -0.07441321
Fe      12.44566668      12.15618534       6.20757707       2.41000000       0.23121963      -0.60493209      -0.00883106
Fe      12.28268682      13.18673706      13.77209206       2.25700000      -0.04530827      -0.88888916       0.14486846
Fe      10.10277583       7.53852035      16.36771135       2.81500000      -0.06262161      -0.20612019      -0.04568560
Fe      19.44155060      12.45742044      11.98957986       2.82600000       0.21100778       0.21519734      -0.08638862
Fe      16.93739997       6.20410701      12.13666373       2.86600000       0.40790530      -0.18529320      -0.07302616
Fe      14.29112287       7.59496864      16.77175056       2.77300000       0.25342190      -0.27386866      -0.02804886
Fe      16.17724232      14.70583355      12.07007581       2.20000000       0.05424497       0.22121464       0.12737892
Fe       7.34180195      11.56164320      11.46025185       2.09000000      -0.56701523      -0.31381946      -0.63131642
Fe      18.20415455      14.15836916      13.24012908       2.77200000       0.35075182       0.04770462      -0.34189576
Fe       8.24981305       9.94511159      13.21005030       2.67900000       0.33957720       0.19090903      -0.14273337
Fe      13.80382512       6.43323278      14.75569118       2.49700000      -0.17830084       0.10288325      -0.40401749
Fe      11.22830241      17.38517526       8.54521741       2.72500000      -0.36702204       0.36516166       0.18352175
Fe      16.21667784       8.96232169      16.49779575       2.73100000       0.25769279       0.16358937       0.19559093
Fe      12.46836236      13.66917990       7.93051844       2.17700000      -0.52320823       0.24679780       0.32043977
Fe      12.06976615      17.07754643      10.94290222       2.21300000      -0.38597673       0.53404902       0.37544235
Fe      15.48151933       8.33059778       7.15911998       2.74800000      -0.32633734      -0.31522667       0.23797760
Fe       6.84561857      15.10720634      14.61487749       2.80400000      -0.16869865      -0.04870738      -0.17081716
Fe       5.66045017      13.05128091      14.50572989       2.84300000       0.00095335       0.23239154       0.20742328
Fe       8.71679267      11.92993280       9.42076197       2.13500000      -0.15542797      -0.25881787       0.23704142
Fe      12.57520805      11.44694250       8.84129762       2.32200000       0.06802038       0.04172023       0.26436428
Fe      15.30136788      14.07172538      16.00225151       2.69200000       0.01592769       0.22050595       0.02469330
Fe      12.86683428      14.24138097      16.02659632       2.35700000       0.09992022      -0.00756328      -0.53602497
Fe       7.34147823       8.30943871       9.12977056       2.82700000      -0.19068014      -0.18206056      -0.18794603
Fe      17.58977227      13.36970934      15.83971423       2.86900000       0.26821925       0.18122611      -0.09697408
Fe      13.32169484       7.37718786      10.69378993       2.43400000       0.30344573      -0.35358167      -0.13971082
Fe       9.07817650       9.49949816      17.81404815       2.83200000      -0.17929982      -0.37621665       0.16180866
Fe      11.44549625      14.25454281       5.82901592       2.85900000       0.11283372      -0.02346473      -0.51420661
Fe      11.92520189      12.07176685      11.53892883       2.39700000       0.30791328       0.09146719       0.05320175
Fe      14.17827322      14.24929700       6.25586454       2.87800000      -0.16667532      -0.13205075      -0.09825416
Fe      12.86355549      17.19956855      13.27561496       2.50200000      -0.10769929      -0.54031579      -0.16055800
Fe      10.29801596      12.53246564       7.62403995       2.42200000       0.05513203      -0.25255136       0.44273114
Fe      15.35616249       5.00000000      13.45163473       2.89800000      -0.05322012       0.17355206      -0.01839060
Fe      17.43843610      16.50402401      11.75088304       2.83800000      -0.05340077       0.20687738       0.06420078
Fe       8.76432443      10.11720307       7.84921337       2.68300000       0.23844015      -0.15042562      -0.21218694
Fe      18.78734468      10.95290245      10.12734680       2.84200000       0.21563600      -0.03377033       0.00838689
Fe      11.06065504       8.31339242      10.52084028       2.11500000      -0.37110986       0.03198459       0.42412485
156
Lattice="23.367686159999998 0.0 0.0 0.0 24.0136116 0.0 0.0 0.0 23.613110580000004" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="16.13091601182687 -3.6581110626689357 5.599539188753095 -3.6581110626689357 16.00601661454394 3.8763018287574016 5.599539188753095 3.8763018287574016 9.230407303141877" energy=-1159.19852768 stress="-0.00039958077760511536 9.061549027441658e-05 -0.0001387068298930954 9.061549027441658e-05 -0.0003964868802559424 -9.602031886046604e-05 -0.0001387068298930954 -9.602031886046604e-05 -0.00022864748195931237" free_energy=-1159.67248112 "energy_our GAP"=-1164.6781908447274 "binding_energy_our GAP"=-3.985114600613774 "energy_GAP Dragoni"=-539771.9813792795 "binding_energy_GAP Dragoni"=0.7099420855947756 "energy_EAM Mendelev"=-550.5587743947272 "binding_energy_EAM Mendelev"=-3.5292229127867123 energy_Finnis-Sinclair=-569.6179156492839 binding_energy_Finnis-Sinclair=-3.651396895187717 pbc="T T T"
Fe       7.97233764      15.98500420       7.62591047       2.89700000       0.01441314       0.04189357      -0.02461825
Fe      10.42645849      12.20778180       7.90406649       2.47800000       0.07829426      -0.31020425      -0.14948321
Fe       7.34276513       7.46266224      14.27142399       2.85800000      -0.16421048      -0.18300448       0.06298199
Fe      10.95992774      15.07406102      13.24612830       2.05800000       0.22536993      -0.84571074      -1.23556986
Fe       6.84343291      13.49812860      11.66945107       2.20500000      -0.13259536      -0.96542726      -0.30675586
Fe      12.23496896       8.39660002       7.52103387       2.62600000       0.13973424      -0.22239510      -0.03521629
Fe       6.72543726      17.18053888      12.70567390       2.71100000      -0.36110306       0.22456168      -0.05603088
Fe      14.53690149       7.56924973      10.97564748       2.63100000      -0.04155849       0.32560012      -0.16753237
Fe       7.06769738      14.92023715      13.80151578       2.43400000       0.93805809      -0.22239879      -0.53937498
Fe      17.21474478      13.51877710      12.28061329       2.73700000      -0.10276598       0.16721813      -0.01061426
Fe      10.71675753      10.12264144      12.22090030       1.58400000      -0.09973916       0.44628744       0.62203299
Fe      16.78671593      16.05113198      11.47852155       2.72800000       0.28388489       0.20851714      -0.34107192
Fe      13.78652417      14.82172113       8.66306925       2.46600000      -0.05671020      -0.46746411       0.23503802
Fe      16.14415264      16.10799247       9.14017772       2.73000000       0.15402931      -0.01059774      -0.26735684
Fe      14.10827839      11.05438550      13.42653891       1.72700000      -0.06031295      -0.10895441      -0.22036557
Fe      14.00631377      16.06585204      16.99205615       2.83100000       0.03829969       0.03647757       0.33910300
Fe      12.82513939      18.37047729      10.17782658       2.68100000       0.26496417       0.21363166       0.09989869
Fe       8.55396212       9.15022604      15.60693391       2.63700000       0.13126792       0.15998296      -0.11992317
Fe       8.90727460      13.77153169      12.87624252       2.24700000       0.06948984      -0.16782722      -0.07682937
Fe      15.24632743       9.03665436      12.93515563       2.19100000       0.24404834      -0.11347093      -0.05037994
Fe       9.83816778      11.48408081      16.20402613       2.43500000       0.19840259      -0.10168687       0.30895596
Fe       6.53963586      12.11842040       9.79511102       2.76400000      -0.29903779      -0.29915016      -0.35475118
Fe       8.16437519      15.55208134      11.36044977       2.43700000      -0.20735446      -0.14340031      -0.19445844
Fe      10.47094506       9.69132157       8.34315359       2.30200000      -0.97295978      -0.37881732      -0.24322392
Fe      16.49708965       9.26089685      10.83315809       2.46900000       0.45487298       0.28222231      -0.66643792
Fe      17.65072599       9.24684765      13.05438405       2.86200000       0.40312570       0.11135019       0.24573580
Fe      12.55200187      10.66181311       8.89940345       2.44800000       0.14001888       0.46874350       0.32603219
Fe      11.50427152       5.58465507      15.74814302       2.87800000       0.14501889      -0.00886076       0.03589672
Fe      11.67366402      15.11419300       5.11037591       2.88500000      -0.31427880      -0.03806743       0.06480768
Fe       6.85751834       9.56487459       9.95577030       2.76200000      -0.35456228      -0.10664988       0.26416717
Fe       9.25416592       8.75026981      10.57637388       2.63400000      -0.00651311       0.44460488      -0.22935781
Fe      13.08799084      15.96049325      13.10179912       2.21200000      -0.09139469      -0.03305601       0.35807982
Fe      14.45488573       7.42057523       7.16345050       2.94900000       0.07615015       0.15839304       0.06806433
Fe       9.13909447      16.74775710      13.19568744       2.52100000      -0.20867846       0.05415949      -0.19412073
Fe      16.18627822       9.18256017       7.05172177       2.87400000       0.03504421       0.12293897       0.18154235
Fe       8.40977806      13.29967746      15.23253381       2.15100000      -0.49729285      -0.00004593       0.44098662
Fe       9.20032649      11.24155989      13.95960896       2.49000000      -0.01552290       0.03162382      -0.23313562
Fe      10.59146350      13.22906568      14.52798716       1.76600000       0.18281647       0.14577222       0.39773479
Fe      16.95059967      15.42021274      13.90436402       2.63400000       0.11777393       0.08550029       0.29623478
Fe      13.26849134      12.31254199       7.40138272       2.42000000      -0.01163005       0.14867716       0.38419478
Fe      12.81166835      14.33279492      11.26820161       2.58200000      -0.09842431      -0.13658688       0.33715421
Fe      14.43839287       9.46766226      17.03649172       2.92400000      -0.09448766      -0.18060732       0.26386189
Fe      10.74283399      12.61740426      12.17804134       2.22000000      -0.41507937       0.21223417      -0.07977321
Fe      12.38749315       9.56020533      18.61311058       2.91800000      -0.05356501       0.23020110      -0.35054707
Fe      12.23141535      14.53084334      17.88953098       2.85500000       0.20810943       0.18588497       0.27329744
Fe      13.48972376      11.78324785       5.00000000       2.86200000       0.16824243      -0.26543583       0.13086432
Fe       9.12298049      11.00711214       6.39777243       2.96400000       0.10123059       0.37738633       0.33022474
Fe      11.87485065      16.03897239       9.26456527       2.59600000      -0.30483106      -0.32666301       0.15360673
Fe      14.41993257       6.85191515      13.38819600       2.51900000      -0.12542654       0.03746903       0.12325643
Fe      11.35397521      16.71009724      16.75861131       2.77900000      -0.23668883       0.22545495       0.40447108
Fe      12.13951254      15.09284181      15.42769342       2.42400000       0.08850256      -0.23632521      -0.15301545
Fe      16.27050070      11.18210947      12.44051793       2.17500000       0.35108781      -0.35841567       0.05560392
Fe       8.88753089       9.01578738      13.14450301       2.18600000      -0.08836629      -0.72031868       0.31061792
Fe      11.95454399       7.91644694      16.59914770       2.71600000      -0.05755563       0.18155189       0.02166071
Fe      15.53232977      18.14742822      10.91336046       2.86400000      -0.02471236       0.26534562      -0.16402366
Fe      12.74742885       6.76775825       9.26365177       2.81800000       0.07024481      -0.18421401       0.02710723
Fe       8.41250121      10.91321743       8.79314849       2.39300000       0.07752477      -0.46147278       0.28834634
Fe      10.17160548       9.45107552      17.41986936       2.82500000       0.27096621      -0.15816610       0.17320905
Fe      10.42683634       6.23279696      10.72190045       2.75700000      -0.04957046      -0.15415840      -0.60932823
Fe      16.06407120       7.92882672      14.88924251       2.92500000       0.12118126      -0.02570104       0.09584410
Fe      17.71968647      14.15387349       9.87051275       2.90500000       0.02821911      -0.02209179      -0.08661146
Fe      16.45717796      12.09191710      10.22021860       2.31400000       0.20723583      -0.10738915       0.25757728
Fe       9.51157824      16.70522320       9.50283319       2.38800000       0.15540655      -0.48338218       0.20575760
Fe      16.26489602      12.20484738      16.52594390       2.88200000       0.21196156       0.01344290      -0.21366651
Fe      10.33692691      16.27127779       6.98163665       2.66500000       0.03503966       0.35364315       0.39977037
Fe       6.81721070       9.86121953      13.92984434       2.65400000      -0.05822232       0.18268422       0.15876343
Fe      11.31176191      16.90208505      11.55090717       2.59000000       0.06630955       0.13284194       0.20452169
Fe      12.01331773      12.78238469      16.25010946       2.27600000       0.09064040      -0.54145417       0.14224087
Fe       5.94120587      13.24399806      15.50336489       2.87800000      -0.20689336       0.51052634       0.27369106
Fe      18.03366444      11.60197074      13.81112050       2.77400000       0.50486462       0.11566777       0.30477672
Fe       7.79173304       7.00124030      10.08955224       2.85000000       0.30764367      -0.01549077      -0.23326902
Fe      11.70437714      13.12892920       9.60910750       2.24500000      -0.22188879       0.16627143      -0.08618577
Fe      18.36768616      11.27709624      11.21841281       2.96100000      -0.14990510      -0.39098491       0.07495414
Fe       8.82925584      12.94256745      10.19071404       2.40200000       0.48026867       0.06765995       0.29509218
Fe      12.80986372      16.36711212       6.80970486       2.58200000       0.26854704      -0.08233270      -0.14387345
Fe      15.42059212      14.30694192      10.40912771       2.04100000      -0.13818616      -0.20608900       0.25415176
Fe       9.62309472      14.45496577       8.58961264       2.31800000       0.44027884       0.67610593       0.55989450
Fe      10.33982073       7.28654408       8.64966270       2.75300000       0.09405833      -0.17147719       0.15677467
Fe      17.59819113      12.14948132       8.11585528       2.85500000       0.07040733       0.31968579      -0.30142719
Fe      16.32434355      14.74265059      16.30316268       2.73400000       0.37106384      -0.12344689       0.27138841
Fe      11.51833340      18.08184596       8.08381502       2.78600000      -0.26164548       0.29686840      -0.03558091
Fe      10.53600035      18.92552307      10.23652211       2.76300000      -0.12288584      -0.00875314      -0.13132859
Fe      12.89501566       8.97891069      12.58444234       2.44300000      -0.04328681       0.06792840       0.10716402
Fe      15.04225415      14.78133163      12.62817094       1.77800000      -0.00045500       0.18398744       0.11749247
Fe      10.47204518      18.84307771      12.79016507       2.80700000      -0.01215010       0.23716879       0.19796309
Fe      12.98401339       5.00000000      13.99090772       2.86800000       0.08669017       0.03570503      -0.08933694
Fe      14.01486449      12.47092279       9.70352907       2.23700000       0.00699484       0.52078740       0.27744344
Fe       5.63192497      15.45605250      11.56070565       2.83100000      -0.23781714       0.25614398       0.10071831
Fe      12.13429185      10.36737593      16.41405976       2.27100000      -0.27502163      -0.32684949       0.39280101
Fe      14.17115426       8.83707999       8.99111595       2.32900000       0.60835771      -0.44236275      -0.19776082
Fe      17.72762962       9.97892283       8.95812488       2.82200000       0.06188464      -0.11303327       0.11466677
Fe      14.62083077      12.73054789      12.01786247       1.56200000       0.31740970      -0.56794826      -0.97405497
Fe      10.00585021      14.17466102      17.05577853       2.64000000      -0.13315603      -0.28502884      -0.23661568
Fe      12.17107865       7.25909221      14.18308057       2.22800000       0.10204948      -0.29725489       0.19715355
Fe       9.48563525      15.50367653      15.15011071       2.39800000       0.13604370      -0.04521463       0.05898290
Fe       9.45480574      18.05606488      15.35974613       2.77100000       0.20888526       0.34694479       0.09659657
Fe       8.31829645       8.53004113       8.23884616       2.82500000      -0.31266396       0.12250803       0.00995395
Fe       9.72120978       7.04824176      14.83336899       2.75200000       0.09445463       0.24044842      -0.19552754
Fe      13.36399692      11.76650359      18.03345538       2.82500000       0.57416984      -0.10754593       0.24624603
Fe      10.36832645      14.71398439      10.93737123       2.25300000       0.10734078       0.59541262      -0.00434423
Fe      14.13306119      16.40089549      10.86027926       2.44000000      -0.71018870      -0.14514587      -0.10888201
Fe      11.90614506       8.75611023      10.33141649       2.70000000      -0.00154562      -0.00802204      -0.20313714
Fe      11.37993220      12.75635191       5.58162070       2.63700000       0.23643262      -0.16875099      -0.07808494
Fe      15.74333279      12.96882898      14.31209296       2.60500000      -0.00889282      -0.08445038       0.12938129
Fe       7.32218175      17.01089467      15.12283827       2.76000000      -0.00667052       0.17770073      -0.10667950
Fe      10.76970848       7.82986449      12.40154473       2.12400000      -0.37002208      -0.26498459       0.62392039
Fe      10.84109207       9.21710720      14.69105539       2.38800000      -0.20879114       0.00118178      -0.00649221
Fe       8.12232061      19.01361160      13.56490528       2.89600000      -0.08117488      -0.26006606       0.06013923
Fe       8.97666413      16.50648269      17.24541016       2.86300000      -0.10143149       0.12670914       0.03586515
Fe      12.54341667      11.52440319      11.52765794       2.27100000       0.14569750      -0.51558930      -0.24669944
Fe       8.56149226      18.15716843      11.27538011       2.64900000       0.17853031      -0.04277703       0.11537822
Fe      14.18575033      13.63950830      16.60749494       2.41500000       0.06051990       0.43560230      -0.32665442
Fe      16.60183647       7.20239300      12.28833575       2.89100000       0.18448964      -0.06415186      -0.19399990
Fe       8.20437972      10.99929306      11.64498269       2.71000000       0.04946242       0.07155028      -0.13816715
Fe      12.60693562       6.40806140      11.76347132       2.59300000       0.05469539      -0.08158593       0.30981095
Fe      15.59161961      11.97940666       6.33015912       2.90500000      -0.27278416      -0.28582647      -0.17825916
Fe       7.27468871      15.01037317      16.46634661       2.71000000       0.04515944      -0.10455545       0.08464939
Fe      14.18434985      17.28681131       8.51741662       2.67900000      -0.29207790       0.28764633      -0.00060765
Fe       6.97460400      12.18499473      13.64476815       2.22900000      -0.20339220       0.29864860      -0.23743958
Fe      13.61273563      17.43020255      15.08420871       2.75700000      -0.34235870       0.34590935       0.12558500
Fe      11.37210544      17.19959808      14.30104666       2.34300000      -0.04063555       0.25466261      -0.36231890
Fe      13.05995207      13.34384825      13.85886885       2.69300000       0.01388784       0.10241511      -0.09923097
Fe      13.92132397       6.81335020      15.82682646       2.89000000       0.02428709      -0.23407054       0.12755508
Fe       5.00000000      13.47826979      13.14357707       2.91600000      -0.00037769       0.37397881       0.11488403
Fe      17.99010117      13.62774458      14.99640614       2.82100000       0.11100859      -0.04044836       0.18215269
Fe      10.36275727      11.09012972      10.27726154       1.99600000       0.60128454       0.07047659      -0.74374448
Fe       7.88194591      13.02827700       7.66835257       2.73600000      -0.16497371      -0.44171791      -0.11764218
Fe       7.06707377      14.54703353       9.40019390       2.69900000       0.17908495       0.59551646       0.13637310
Fe       6.91605452       8.39695274      12.00949694       2.71900000      -0.29162423       0.20575178      -0.67739748
Fe      11.77791421      14.27319930       7.43621668       2.31500000      -0.43117547       0.10915485      -0.28384279
Fe      14.12160948      11.47963209      15.65413037       2.25300000      -0.27088214       0.10732281       0.55966602
Fe      16.30450256       7.73793405       9.01559918       2.91100000      -0.34656867       0.06906836      -0.05448856
Fe       5.80039110      10.99586106      11.88905074       2.84000000       0.03467712      -0.06566907      -0.25568936
Fe      13.91316066      10.00535113       6.71171908       2.59600000       0.20899008      -0.24322662       0.08707385
Fe       9.49596500      14.10802265       6.22811145       2.79500000      -0.12173378       0.03688256      -0.32425759
Fe       8.91043704      18.47064151       8.33488959       2.90700000      -0.05614936      -0.16441099      -0.07008705
Fe       6.99684422      17.00335948       9.88021971       2.82000000      -0.07767865       0.02071924      -0.15069058
Fe      11.59437414      10.48827563       6.34269258       2.68200000       0.04650768       0.19795879      -0.10039376
Fe      13.69937271       9.08750046      14.89550233       2.46300000      -0.05340086       0.03867711      -0.22412949
Fe      14.54856040      15.17379307      14.81674636       2.19400000       0.34431698       0.30030823       0.08593807
Fe      16.17201563      10.36959464      14.83854435       2.62400000      -0.43400678      -0.12758171       0.30808609
Fe      15.20931877      15.74710048       6.83897457       2.87100000       0.39359543       0.22474076       0.00006375
Fe      15.73491996      13.64911769       8.05354098       2.54200000      -0.06208268      -0.45815039      -0.00897820
Fe      10.70983803       5.49513169      13.23268825       2.82000000      -0.02317063      -0.38068098      -0.14942127
Fe       8.01664331      12.88173628      17.58311304       2.91900000       0.20446839      -0.20982468      -0.32772204
Fe      15.28344531      17.17692401      13.18260243       2.59200000      -0.05334004      -0.08305585      -0.09747861
Fe       8.68273160       6.67303517      12.35971497       2.65700000      -0.42730496      -0.04215116       0.26764480
Fe      14.38456982      10.27798268      10.95277367       2.42100000      -0.24498332       0.32323355      -0.32301967
Fe      15.44709148      10.87409840       8.55858948       2.47800000      -0.69732759      -0.30886544      -0.72586653
Fe      13.14941333      18.25664467      12.62064016       2.79900000      -0.11209484       0.35653601      -0.09199084
Fe      11.85421026      11.16711134      14.13620634       2.10200000       0.36828458       0.65750642       0.02008995
Fe      13.77495811      14.04359854       5.94260804       2.68000000       0.23689561       0.21089927       0.01944428
Fe       5.13708536      15.62489847      14.46886752       2.92700000      -0.32221462       0.13624326       0.15440920
Fe       7.36062912      11.20304665      15.93205671       2.70200000      -0.27682455      -0.12274064       0.04326330
Fe      10.99013637      11.85398838      18.26116605       2.89900000      -0.22579682       0.02417345       0.12857185
Fe      15.99698635      17.02346006      15.54645006       2.85300000      -0.09588613       0.02459338       0.09927635
157
Lattice="24.067791139999997 0.0 0.0 0.0 24.015217619999994 0.0 0.0 0.0 24.379815580000002" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="1.5554032453870146 -2.077568753446966 2.3195393232260115 -2.077568753446966 13.092018080650993 -0.8547065093888206 2.3195393232260115 -0.8547065093888206 6.72930676197551" energy=-1166.37802102 stress="-3.855123661033015e-05 5.1493299133778e-05 -5.749062793963845e-05 5.1493299133778e-05 -0.0003244904420964573 2.118421250152348e-05 -5.749062793963845e-05 2.118421250152348e-05 -0.0001667883219183222" free_energy=-1166.82292485 "energy_our GAP"=-1171.6926220887603 "binding_energy_our GAP"=-3.9822390936410654 "energy_GAP Dragoni"=-543231.6554477892 "binding_energy_GAP Dragoni"=0.7125072779745096 "energy_EAM Mendelev"=-553.6808747035335 "binding_energy_EAM Mendelev"=-3.526629775181742 energy_Finnis-Sinclair=-571.5898729026698 binding_energy_Finnis-Sinclair=-3.6406998274055398 pbc="T T T"
Fe      15.18246337      10.76911090      18.22375599       2.75600000      -0.14133243       0.21322473      -0.14282398
Fe      15.82020933      10.94627238      10.12188377       2.45300000      -0.34645299       0.41439199       0.10853410
Fe      15.51727581       9.61356976       6.26065725       2.88300000      -0.06874833      -0.15208840       0.01220197
Fe      13.95025798       9.46196422      16.49939231       2.37300000       0.08523530       0.33868193       0.07889660
Fe      12.84607577       7.37002273      15.78914136       2.23200000       0.42074298      -0.28657832      -0.03873079
Fe       8.20551806      13.18636923       9.50571268       2.14700000      -0.49208582      -0.21013762      -0.21244265
Fe      18.06323949       9.65928013      10.30327825       2.71100000       0.04921767       0.10572660      -0.25042211
Fe      14.10840097      12.71061825      13.55953106       2.37500000      -0.21799063       0.08468969      -0.05428248
Fe      13.50819894       7.45083637      11.76647367       2.66500000      -0.18392439       0.20372423      -0.22006111
Fe      10.30535955      11.81597904      15.71378363       2.29000000       0.68971931      -0.24655436      -0.03281894
Fe      16.11844239      12.46503817      12.46339863       2.42000000      -0.39778386       0.42615805       0.02605412
Fe      17.37067992       7.37030051       9.58809190       2.87700000       0.03833656      -0.12457424      -0.02623691
Fe      16.03274049      15.35459044      16.22546134       2.92800000       0.22864691      -0.04911969       0.20678872
Fe      15.95031405      14.96759643      13.73710847       2.40800000      -0.36379241      -0.18112106      -0.20564050
Fe      11.96461198      15.35148415      15.36569936       2.20200000       0.17784400       0.18949425      -0.27975400
Fe      18.00313275      13.68936270      13.42838434       2.91300000       0.16711744       0.04160031       0.12807418
Fe       9.78979597      13.14457385      13.12298913       1.79300000       0.02931842      -0.78640158       0.42669888
Fe      10.56233887      16.25267059       8.23746208       2.90100000       0.09132236       0.19624948       0.02833748
Fe      14.85164713      14.55533728      11.70249890       2.33700000      -0.18703970       0.07827071      -0.09811053
Fe       6.11323563      10.29888645      11.44287916       2.84200000      -0.06181976      -0.20832911      -0.03609845
Fe      14.45693227       9.87807292       8.44663202       2.36700000      -0.10730946      -0.56480162       0.05460886
Fe      17.28884374      14.33080697      11.21888377       2.69500000       0.16867006       0.12921160       0.28502577
Fe      10.62396400       6.45979211      16.04421403       2.58600000       0.06484172       0.17522902       0.23698816
Fe      14.24031254      16.65623390      15.15379396       2.46300000       0.05561226      -0.11564004      -0.57205993
Fe      13.96614628       5.00000000      11.66776886       2.86500000      -0.09667420      -0.33146748      -0.13431615
Fe      12.78282098      16.40426928      11.31607780       2.55800000       0.02864957      -0.04857815       0.11751093
Fe      15.47350341       8.20952892      13.03708614       2.22300000       0.22317601       0.25909802       0.10873058
Fe       8.40883717      12.14443026      17.11870880       2.47000000      -0.50845731       0.21680890      -0.15876465
Fe       6.23072579      10.70923675      13.81934703       2.75100000      -0.08865318       0.27688178      -0.16952831
Fe       7.08112241      13.91455989      16.21045168       2.69300000       0.14645206       0.16801139      -0.14555331
Fe      10.35665391      10.05788994      10.90110013       2.25700000       0.42807594       0.04366138       0.01238652
Fe      14.19140669      18.23150313      10.45818542       2.88100000      -0.00271323       0.11430744      -0.31899368
Fe      14.39616282      11.88091390      16.21712737       2.47100000      -0.12363715      -0.15414178       0.21308583
Fe      13.57589837       8.83088693      14.21792640       1.98900000      -0.44903255      -0.55665842      -0.55865946
Fe       5.96251331      12.32642090       9.68012959       2.83800000      -0.07878483      -0.12365811       0.21640917
Fe       9.80481759       6.31073319       9.82673571       2.81800000      -0.37745793      -0.00734667      -0.21294972
Fe      19.06779114      10.01089068      12.56731225       2.88900000       0.09065851      -0.11361555       0.08202567
Fe      16.74441127      12.40060305      17.45655930       2.81400000       0.28897895      -0.06646319      -0.23374693
Fe      14.27275768      10.25874645      12.33050511       1.92700000       0.47624204      -0.02984444       0.38711081
Fe      10.68287167       9.76815076       6.55661627       2.80300000       0.02436862      -0.12267166      -0.04675314
Fe      11.07727132      13.77528396       5.63819400       2.88300000       0.12605181       0.10269086      -0.15498186
Fe       6.42031574      14.64630315      10.21818519       2.79500000      -0.01032186       0.25886245       0.07502949
Fe      15.37217556      10.56216340      14.37688048       2.39500000      -0.21115651       0.00314333      -0.39285986
Fe      14.66046632      17.31672421      12.64926129       2.61100000      -0.19706236      -0.71228062       0.07107175
Fe      16.41597084      17.16633632      14.35457079       2.90400000      -0.00469266       0.34881681       0.25431120
Fe      13.09816853       9.98130503      10.49305199       2.06500000      -0.07398586       0.13979025      -0.28573765
Fe      12.28490446      13.32758279      16.71933391       2.46900000       0.15106210       0.06743564      -0.42030843
Fe       9.62748200       8.93015782       8.88768261       2.43900000      -0.21933704      -0.31275619       0.06998190
Fe      11.15395344       7.80352894      10.83579331       2.49300000      -0.02382199       0.29177448       0.45234293
Fe       9.61415906      12.13023462      11.03705156       1.76800000       0.50925726       0.67151744       0.38092173
Fe      10.49236594      13.91657492       9.40766240       2.35000000       0.39660342       0.05155978       0.12705298
Fe      13.20386033       8.29076933       6.96347438       2.85900000       0.14061218       0.13089478      -0.29617062
Fe      11.16344879      19.01521762      14.39242049       2.87600000      -0.15383000       0.33739966       0.06568308
Fe      18.06051344      11.94365150      11.32207803       2.74100000       0.34263559       0.06093050      -0.03137025
Fe       8.10366381      12.32436442      14.55801631       2.46700000       0.23182824       0.08462406      -0.19967062
Fe       9.75583242       8.77415948      13.02906811       2.08300000      -0.08984239       0.15128821      -0.36315433
Fe      12.66293337      11.01240982      14.65353318       2.41200000       0.13132001      -0.09125373       0.06778369
Fe      14.78414032      13.69031079      17.71683427       2.62200000      -0.25996464       0.21673466       0.13354558
Fe       5.00000000      12.42217927      12.01600922       2.84900000      -0.34163417       0.18766681       0.01859069
Fe      11.62667998       8.40895508      17.71493996       2.68600000       0.15373605       0.10948502       0.20282024
Fe      13.56578324      12.96146489       6.24444521       2.85000000       0.00891508       0.24111478      -0.19235110
Fe      10.38171718      10.86856230      13.64601964       1.92100000       0.11660918       0.75823769      -0.51420500
Fe      13.46619561      15.68699329      17.28564833       2.68000000       0.01840156       0.02171322       0.34364210
Fe      11.45565596       7.20700895      13.70837145       2.47300000       0.21989897       0.25661931       0.03033709
Fe      17.75043085       7.96401083      12.07403521       2.72300000       0.12393050      -0.43277541      -0.20303844
Fe       9.67146523      11.41852488       8.55038236       2.42500000       0.21628699      -0.14417860       0.27845906
Fe       8.34610671       8.54521206      10.94172405       2.70700000       0.05046110      -0.45146672      -0.19142029
Fe      12.27964534       5.78738526       9.93692195       2.81400000       0.07347724      -0.05745421       0.13567365
Fe       9.25636454       8.20913913      16.84411061       2.72900000      -0.85647960      -0.10425729       0.20045183
Fe      10.58469257      12.75593335      18.17908857       2.63800000      -0.22092344       0.04483388      -0.02374074
Fe      11.87216689       9.86191328       8.52785586       2.39600000       0.08066191      -0.11113455       0.25580923
Fe      13.27449597      14.32603433       9.85514958       2.47600000      -0.13690681       0.10819673      -0.00663779
Fe      16.34521159      13.04326498      15.25818717       2.52200000      -0.19068450      -0.50243393      -0.30632891
Fe      12.27703775      17.09878977      13.69087504       2.26300000      -0.20910550       0.39207582       0.04981095
Fe      12.03258131       9.32006665      12.60169445       1.90700000      -0.23348339       0.35652648       0.17756642
Fe       8.87283340       7.34517924      14.62753093       2.58500000      -0.00187323      -0.12568789       0.26542241
Fe       9.33989116      11.87287261       6.07376888       2.84300000       0.07154789      -0.19610025      -0.16495160
Fe       7.44231839       9.83570793      17.37376225       2.79200000      -0.05167462      -0.13456986       0.43778014
Fe       8.47996177      15.70166230       9.25655620       2.62900000       0.00799629      -0.25059153      -0.04034976
Fe      16.77279910      16.50812340      11.97447862       2.87000000      -0.06581258       0.06376121      -0.04206535
Fe      17.72727434      11.34787066      14.11377675       2.66800000       0.27938185       0.00969975      -0.21392672
Fe      11.69097726      13.93743562      11.66549069       2.56500000      -0.28446817      -0.29116202      -0.17392299
Fe       9.98828036       5.16760660      14.08523150       2.82100000      -0.05684625      -0.10436064       0.03974181
Fe       7.83494794      10.69062228       9.87802839       2.56400000       0.09514588       0.01164939      -0.00982059
Fe       9.74458449      14.12999430      15.71611737       2.62300000      -0.15536056      -0.15833996      -0.08699031
Fe      13.22371701       7.88910049       9.33242645       2.30300000       0.60157186      -0.11564614      -0.45069349
Fe      11.53193290      12.06570496       7.34804852       2.43300000      -0.06213653       0.57637125       0.05302225
Fe      15.99231703       6.33406755      11.66973143       2.67200000      -0.06828328      -0.40710943       0.18820841
Fe      14.72265219      14.41325647       7.92201356       2.82200000      -0.03868667       0.12464125      -0.35345878
Fe      12.13920400      14.42182353       7.70513124       2.50800000      -0.00783561      -0.40320270      -0.05274472
Fe      15.66916492      11.84565444       7.43157523       2.77100000       0.27109287       0.19941069      -0.26777760
Fe       8.29906916      10.70170238      12.50396835       2.32800000       0.34515568      -0.45714180      -0.22422394
Fe      14.03054142      12.29412422      11.09496847       2.27100000      -0.78870308       0.34886348      -0.12993682
Fe      15.51662649       7.76616676       7.93691687       2.74200000      -0.22616432      -0.25128812      -0.07085434
Fe      10.16864966      16.90382421      15.13407805       2.46700000      -0.03939869      -0.06395554      -0.04030525
Fe       8.07274119      16.52051056      11.66221871       2.62000000       0.07590509       0.21443117      -0.09267439
Fe       6.26332855      15.03407262      12.52271379       2.74400000      -0.12370786      -0.09852421       0.07292818
Fe       7.31836523       8.53218782      13.09557696       2.71900000      -0.34300094      -0.17571300       0.28177504
Fe      14.12756507      14.21661909      15.38573362       2.34600000      -0.23590944      -0.16185182       0.00123069
Fe      15.26446128      16.11200951      10.03097024       2.75500000       0.01224642      -0.37966235      -0.11036916
Fe       6.33369910      11.47965471      16.06016570       2.80600000      -0.18291732      -0.24319985      -0.21916814
Fe      11.34914246      10.66966533      19.37981558       2.82700000       0.00062137      -0.00211487       0.27854617
Fe       8.74862820      14.36536770      18.09589325       2.87000000       0.04687501       0.03411850      -0.00581891
Fe      10.52783588      15.97602244      10.68011223       2.37900000       0.13765965       0.08642696      -0.32020831
Fe      10.82042111      15.49771011      17.42835778       2.73900000      -0.09826340       0.18527893       0.19557354
Fe       9.23361836      17.92401913      10.08631670       2.84200000       0.09457367       0.00518785      -0.19499713
Fe       8.31510957      15.97620089      16.30507149       2.77400000      -0.25638590       0.50534638       0.13345998
Fe       7.20934887      12.72859701      11.96738099       2.50100000       0.54953944       0.15796904       0.12156874
Fe      16.63443690       6.39359474      14.04007250       2.90600000       0.12504114      -0.10053012       0.17787601
Fe       9.35949580      13.95884949       7.36586396       2.64200000       0.29773686      -0.14964075      -0.06725321
Fe      11.69950738      11.96864947       9.89222469       2.18600000       0.94046820       0.33836229       0.18336119
Fe      12.29053409       5.12813794      14.94753169       2.85800000      -0.05025931      -0.39256113      -0.01664442
Fe       5.91857850      13.24433488      14.17967670       2.73700000      -0.06250343       0.13359784       0.01575977
Fe       8.53068579       9.98351290      15.13945667       2.59300000       0.40192043       0.14059324       0.11792293
Fe      12.12355229      11.66560930      12.30903759       2.22900000      -0.69343486       0.05794083      -0.36094473
Fe      11.17553352       7.33830114       8.10798668       2.79800000       0.02167366       0.05983783       0.06042714
Fe       6.31248094      15.82901793      14.89105524       2.85200000      -0.05858440       0.02250510      -0.06046571
Fe       9.80629891      10.36032831      17.63380841       2.40700000       0.06537688      -0.75904569      -0.22242484
Fe      13.18653535      12.13630369      18.72441711       2.65900000       0.19868114      -0.41932244       0.21264160
Fe      15.84999881      13.29145539       9.71433237       2.42300000      -0.26391082       0.17640961       0.03500622
Fe      16.65741588      10.12808929      12.25561974       2.23500000       0.28183972      -0.09215709       0.04688040
Fe      14.80923004       6.20373613       9.66813634       2.75700000      -0.03705326      -0.18681260       0.10405278
Fe       6.74741942       8.58583466      15.47533877       2.85000000      -0.15807909       0.00972069      -0.08391115
Fe      13.64748962      18.91474998      14.32373090       2.91400000       0.23427214      -0.11404640       0.21014233
Fe      15.48289437       7.86177271      15.55333317       2.65400000      -0.34470600       0.09264427      -0.05917492
Fe      13.37002113       9.47292170      19.01637517       2.76100000      -0.42908755       0.06150478       0.12126063
Fe      11.64491730       5.45032417      12.29689992       2.74100000       0.18508526      -0.14146356      -0.59215295
Fe      14.13285785       6.18625813      13.77584358       2.61900000      -0.14175437       0.60411111       0.04251729
Fe      14.22315890       7.54999423      17.82224186       2.79100000       0.22275016      -0.23758179       0.05463469
Fe       8.28723955       9.83034719       7.18317310       2.87400000      -0.03846158       0.07690944       0.15104771
Fe      13.73422645      12.15236092       8.61183127       2.43200000      -0.59561948       0.07544405       0.47751475
Fe      10.45123994      15.50628744      13.18294717       2.57600000       0.53528639       0.03211899       0.09239535
Fe      10.31627715      17.84691325      12.32820258       2.68100000       0.00540515      -0.26964415       0.24838978
Fe      11.64706030      18.06680210       9.92651494       2.76900000       0.05669383       0.06076963      -0.09325008
Fe      16.92289785       9.73973138       8.24323213       2.65200000       0.10676718      -0.32586557       0.14680842
Fe       6.98746624      14.34496357       7.84547917       2.85800000      -0.35111973       0.09232127      -0.04808330
Fe       8.15587705      14.78648538      13.88765379       2.45200000      -0.41320613      -0.11581996       0.25075011
Fe      17.45329076       8.85440419      14.29517261       2.76200000       0.38997562       0.17026713       0.14408036
Fe       8.89140860      14.41428129      11.41987273       2.20800000      -0.17476066       0.09845218      -0.22507433
Fe       9.30232046       6.61786987      12.23851201       2.72400000       0.23365484      -0.21531290      -0.05119361
Fe      11.55431751      11.51200106       5.00000000       2.85600000       0.10428569       0.09214596      -0.04810258
Fe      12.35189277       6.02532925      17.64447990       2.87600000       0.11527195      -0.35623146       0.15278222
Fe      12.22630824      17.59811076      16.25745833       2.88300000       0.05342310       0.37722235      -0.04951949
Fe      16.59718828      10.26596981      16.20979338       2.73500000       0.11498102       0.15581502       0.93596184
Fe       8.24958610      17.27001575      13.88575743       2.86100000      -0.13824184      -0.06117494       0.06256868
Fe       7.41035054      12.00075229       7.61301293       2.68500000      -0.17069292       0.04752890      -0.26592074
Fe      12.05034615      10.80901285      17.06889980       2.42400000       0.54566832       0.20597295       0.07329312
Fe      17.70790972      11.94221259       8.88600580       2.88200000       0.16339966       0.08678588      -0.03859067
Fe      14.45862064       5.66987427      16.18925071       2.91500000       0.14116883      -0.11255365      -0.10152083
Fe      11.75375785      13.26331173      14.28651274       2.25800000       0.55246483      -0.01941816      -0.12974496
Fe      12.55282680      18.91470237      12.09554973       2.81000000       0.09352169      -0.07164020       0.02082229
Fe      15.58479497       8.55570064      10.45043600       2.64100000      -0.67283673       0.24038427       0.16414077
Fe      12.31712229      14.34237722      18.95240350       2.85500000       0.08915444       0.19110983       0.11452759
Fe      13.19075921      16.47686386       8.76580672       2.81400000      -0.39589297       0.06665537       0.14325773
Fe      11.07302652       9.12326932      15.35389375       2.69800000      -0.06860858       0.16060041      -0.09535203
Fe      13.20435857      15.02736886      13.26895650       2.22900000       0.50988496      -0.04016803       0.53798886
Fe      13.33543332      10.61361470       6.41385124       2.49500000      -0.36697689       0.08075410       0.31688251
158
Lattice="23.43615201 0.0 0.0 0.0 24.319746799999994 0.0 0.0 0.0 23.969603580000005" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="8.174801942805923 2.014502084176113 -0.11808414176937149 2.014502084176113 11.164125202116114 -4.390038121505685 -0.11808414176937149 -4.390038121505685 17.27009594410027" energy=-1174.89167175 stress="-0.00019906564348738749 -4.905539687675363e-05 2.8754819788217946e-06 -4.905539687675363e-05 -0.00027185903498112016 0.00010690237753842526 2.8754819788217946e-06 0.00010690237753842526 -0.00042054630635139526" free_energy=-1175.3481802 "energy_our GAP"=-1179.3347086423537 "binding_energy_our GAP"=-3.9833724874500387 "energy_GAP Dragoni"=-546691.0970865804 "binding_energy_GAP Dragoni"=0.7165110737328177 "energy_EAM Mendelev"=-557.5580461757797 "binding_energy_EAM Mendelev"=-3.528848393517593 energy_Finnis-Sinclair=-576.3720045291304 binding_energy_Finnis-Sinclair=-3.647924079298294 pbc="T T T"
Fe      15.99460159      17.25013658      10.60769397       2.83000000       0.16598737       0.27114184      -0.05687792
Fe      10.96870582      13.84582491       7.95142622       2.39200000       0.20241758      -0.10721107       0.38252844
Fe       7.11496557      15.45310108      14.22620691       2.45700000       0.53113684       0.32439182       0.47371938
Fe      16.84718405      13.68199736       8.16349043       2.82600000       0.40958401       0.07032842      -0.04503511
Fe      11.41428016      16.71524153      16.27402279       2.72400000      -0.14198627      -0.05734397       0.51372947
Fe       8.77931252      11.20287988      17.06882806       2.56300000       0.09519195       0.15833438      -0.27700570
Fe      11.38227240      11.42790645       7.37565372       2.38400000       0.09357380      -0.21037721      -0.37959759
Fe      11.59958531       8.36056733       8.34960055       2.35400000       0.27303087      -0.56276994       0.05125882
Fe       9.20038847      17.68127406       8.36048281       2.92200000      -0.23995042      -0.21355057      -0.57836783
Fe      16.38037136       9.60398354       9.45132289       2.61700000      -0.04762266       0.43247877      -0.00298291
Fe      10.17479687      18.31604393      14.73586236       2.87500000       0.10619432       0.24651102      -0.09104144
Fe       9.64734283      15.35607446      17.55213310       2.78200000      -0.23814641      -0.00507803       0.32639569
Fe       9.22594772       7.90937167       7.73699444       2.92300000      -0.26140768      -0.17166339       0.25486483
Fe       7.70985215       9.15362272       9.61277697       2.56800000       0.02719533       0.19570918      -0.14523227
Fe       9.50446769      19.31974680      12.64681983       2.91000000      -0.10459045       0.02434082       0.06307057
Fe      12.93531731       7.85054217      13.68678489       2.37600000      -0.28875616      -0.23846255      -0.83971090
Fe      17.65986867       9.61394479      13.39556551       2.57000000       0.08639420      -0.00717656       0.25331181
Fe      12.81048582      17.67695833      14.51819284       2.78600000       0.06753074       0.15244695       0.14540957
Fe      10.05827247      18.06479936      10.53082608       2.64000000       0.01857620      -0.53612796       0.13548817
Fe       5.82361206      10.98073024       9.33351280       2.77900000       0.27453423      -0.25656075      -0.12197672
Fe      10.38555270      15.49649619      11.59913717       2.40100000      -0.21857201      -0.17033226       0.39330513
Fe      16.75926248       7.50489662      12.92356716       2.63400000       0.13292054       0.16175083      -0.00447373
Fe      12.24595242      12.32873401      15.06383540       2.29100000      -0.05354173      -0.21264619      -0.18217500
Fe      12.22810517       8.88511487      17.31325973       2.67300000       0.24278680       0.13785708       0.47481720
Fe       7.65676027      13.11157756      13.70882185       2.10900000      -0.08655494      -0.37642913      -0.43102036
Fe      12.02365817      14.92624148      18.01956443       2.77100000       0.16411162       0.45060815      -0.42190903
Fe      12.87499131      15.34792548       8.30821880       2.55700000      -0.03643830       0.01099781       0.14646080
Fe       6.81488741       9.07649021      13.93125019       2.94600000       0.05074112       0.09364100       0.02480739
Fe      12.89073689       9.51956492      12.02340421       2.37800000       0.40772788      -0.29425191       0.12794075
Fe      10.87324376      10.51779118      16.04838930       2.32000000       0.24273179       0.19286003       0.13597946
Fe       9.76159993      10.04075755       8.39497697       2.32100000      -0.44262309       0.16113567       0.05450183
Fe      14.14533573      15.59699056      10.44962484       2.15500000       0.19221842      -0.24533638      -0.06849327
Fe      18.43615201      11.86197900      13.57653250       2.85400000       0.14860320       0.06517309       0.21206825
Fe      12.93877238      11.20125659      17.26443729       2.40400000      -0.06347815       0.27756130       0.09876228
Fe      10.39302230      15.80872727       9.23378513       2.28500000       0.01490606       0.21037431      -0.21649683
Fe      14.85112601      16.44495325      14.52115093       2.66700000       0.33512203       0.07476080      -0.06019292
Fe      14.83751876       9.78487535      16.71285418       2.75100000       0.10940606      -0.41133606       0.23766532
Fe       7.09937214      15.48928934      16.64729882       3.00100000      -0.03283598      -0.32055820       0.25270547
Fe      11.82196325      13.59143412      13.15828390       2.60900000      -0.21428832       0.25520768      -0.22331897
Fe       9.04099942       9.36272410      14.90472865       2.52100000      -0.16129493       0.50713768      -0.26905887
Fe      12.96528979      15.67229869      12.62163537       2.48700000      -0.00189275      -0.33767370      -0.07388979
Fe      14.66823892      11.77820208      15.34540812       2.37900000       0.28434632      -0.31802741       0.02577988
Fe      15.03022021       9.26669117      14.03334338       2.61200000       0.08659760       0.22572964      -0.22478250
Fe      12.67174555       5.82147886      15.05388576       2.81300000      -0.22841049      -0.11916956       0.06634171
Fe      16.85053157      12.86680883      15.10495637       2.66900000       0.11057794       0.29018883      -0.07378001
Fe      13.96706174      17.70315558       9.24682051       2.65000000       0.12881626       0.20117761       0.09599114
Fe       8.61980555      15.02853843       7.74398633       2.83500000      -0.33745028       0.10079633      -0.12257535
Fe      12.96860827      12.88801126      18.96960358       2.91400000      -0.21165756      -0.37553295       0.08190265
Fe      11.68322367      17.70781881       8.37275507       2.77400000      -0.04374145       0.45258640      -0.16034375
Fe       5.62259349      14.18271232      12.76311125       2.74800000      -0.21706752      -0.13486033      -0.23709491
Fe      12.84584110      12.38575124       9.16949660       1.98700000      -0.60615030      -0.30366925       0.23432997
Fe      14.94468731       6.48036270      14.15571156       2.64700000       0.36471854       0.18390756       0.20732171
Fe      17.09909462      13.56018634      12.42991445       2.53600000      -0.17798762       0.16795306       0.04941965
Fe      13.83931011      16.89511713       6.89248455       2.89600000      -0.35136934      -0.04827648      -0.18051000
Fe       8.38277056      13.66784256      15.98846842       2.45200000       0.01447760       0.17430864       0.22351534
Fe      10.79076032      12.85383083      17.36923671       2.47300000       0.07799752      -0.36336308      -0.25380988
Fe      11.50528957      17.98704106      12.55329898       2.44100000      -0.26388491      -0.01913711      -0.51259124
Fe       9.70353293      12.78025051      11.94882565       2.65300000      -0.05837776       0.13607451       0.08043248
Fe      11.08678590       8.06271984      15.14140979       2.61400000      -0.03095429      -0.33498906      -0.10455937
Fe      13.70758266      11.45852395      13.11163962       2.43000000      -0.32652553       0.01872062      -0.02011667
Fe      12.74996410       6.36218521       8.55248543       2.76700000       0.55506559      -0.28349230       0.15809619
Fe       8.30080718      10.83026143      13.09739575       2.48700000       0.14878690       0.04520817      -0.67490334
Fe      14.63192997      14.56418098      18.45665823       2.86800000      -0.12093321      -0.16286869      -0.24298341
Fe       9.52217593      10.65980851       6.02222576       2.91600000       0.33593061       0.32326122      -0.30458674
Fe      13.83548021      16.30750120      16.86665207       2.87600000      -0.06283056      -0.10858035      -0.00850888
Fe      11.24717911       6.24521706      13.09296873       2.44700000      -0.33070608      -0.34687697       0.15367312
Fe      15.41237378      15.59865676      12.41459145       2.20100000       0.45186125       0.08066313       0.29445676
Fe      15.65177635       9.39872545       7.21120141       2.87100000      -0.04916810      -0.03659360       0.14768352
Fe       7.23782368      12.58399631      11.37557616       2.21800000      -0.06419702       0.04588232       0.16460123
Fe      14.35099782       5.87225976      10.23284539       2.68700000      -0.31122482      -0.15397136      -0.23936627
Fe      16.07762549      11.56356388      13.15444294       2.46300000      -0.45299738       0.17553518      -0.23590352
Fe      10.39240335       6.19784022       9.18668106       2.70900000      -0.05993341      -0.06437376      -0.28757779
Fe      17.97197800      11.14494682      11.29576150       2.66400000      -0.11925838      -0.06395022       0.01251372
Fe      11.89277374      14.15190652      10.44662523       2.52700000       0.31039861      -0.04593732       0.04963365
Fe       5.73295292      11.73005756      13.28783578       2.75500000      -0.14760098      -0.30918118       0.02975978
Fe       8.25509155      11.51598698       9.68225323       2.15300000      -0.22905331      -0.32670901       0.02887988
Fe      10.53099044      13.29063563       5.76569750       2.78000000      -0.14149805       0.10223064      -0.12961510
Fe      12.35139378      19.08306786      10.53145606       2.93600000      -0.00312012       0.16691014      -0.07258118
Fe       7.73382149      18.39626831      11.24901943       2.90600000      -0.13109313       0.16508085      -0.02682905
Fe       6.77040899      13.05762035       8.68033713       2.76700000      -0.02324667       0.22132335      -0.04550601
Fe      14.60037381      13.76589058      13.92967250       2.57700000       0.36551714      -0.18835318      -0.24924890
Fe      14.60035168      13.75252527       9.10052508       2.11300000      -0.07886251      -0.19777430      -0.17936955
Fe       6.37291579      16.56104227      12.15489132       2.88200000       0.01405906       0.30290317      -0.02976509
Fe      15.79383371       9.65020608      11.71311042       2.49700000      -0.30684891      -0.22069525      -0.16026635
Fe       9.06909256      16.30134586      15.43518958       2.46800000      -0.37874511      -0.27007571      -0.30903350
Fe      16.48498630       7.97522977      15.37268428       2.86900000      -0.08195292       0.24439267       0.22592340
Fe      10.84105654      10.86455262      18.57179296       2.91100000       0.27358301      -0.24051775       0.15454662
Fe       9.72336532      10.40501347      11.21200843       2.46600000      -0.04113478       0.08137100      -0.06709547
Fe       6.67884010      12.47905607      17.21014952       2.89600000      -0.16394460       0.14938173       0.14622970
Fe       8.87517845       7.11257199      13.82202032       2.76800000       0.29236513      -0.21611100       0.13587556
Fe       8.93006633      16.96999019      12.76008693       2.44100000      -0.30289337       0.15488448       0.24839664
Fe      14.12226889       8.47356137       9.60473477       2.61500000      -0.38209870       0.09954405       0.62907430
Fe      18.15065069       8.77491884      11.22313328       2.87900000       0.03668829      -0.20614114      -0.46482274
Fe      12.16455301      16.68599949      10.53107553       2.20200000      -0.16693144       0.29244181      -0.20604528
Fe       9.81196704       8.92820608      17.48050475       2.70900000      -0.18527499      -0.54294649      -0.04293250
Fe      13.84844189      10.54446953       5.93541817       2.80600000      -0.03119932       0.08717551      -0.12878763
Fe      16.47369891      14.78450451      10.30261743       2.29300000      -0.08694915      -0.07337308       0.37790662
Fe      10.71394876      16.03047956       6.85184499       2.79400000       0.04811616       0.34698922      -0.27392977
Fe      14.51006979       7.61600639      11.93770081       2.41000000      -0.00522912      -0.03077473       0.31295788
Fe      11.14242240      10.70473484      13.44605452       2.49300000       0.08697996       0.33318257       0.13606062
Fe      11.82345737       5.00000000      10.75164173       2.86300000       0.01748270       0.19111176      -0.02233104
Fe      10.57937829       8.57149620      12.67097491       2.55300000      -0.17810869      -0.37504651      -0.26488657
Fe       6.24980768      14.68462277      10.42530369       2.73500000      -0.32611721       0.14613576      -0.43643805
Fe      12.50144808      14.82598351       5.88060199       2.81100000       0.26626905      -0.01928624      -0.02690890
Fe       9.53428975       6.32703773      11.49004729       2.69300000       0.31498015      -0.19952439       0.37880410
Fe      12.01913429      11.90913813      11.43548846       2.35400000      -0.13150435      -0.18765022       0.15112334
Fe       8.64816288      13.32512204      18.37310932       2.89800000       0.01238268      -0.13826813       0.10251264
Fe      10.80593121      14.34300982      15.62742828       2.28400000       0.22869997       0.14598513      -0.07988100
Fe      13.98272709      17.69689225      11.96068651       2.76900000       0.03544921       0.38312265       0.12670644
Fe      17.65791776      15.96864231      11.96850225       2.89200000       0.28104901      -0.26216004      -0.02217535
Fe      18.37054936      13.31437649      10.25729762       2.93900000      -0.00218834       0.28343419      -0.01520158
Fe      13.37999296      10.21192104       8.16891252       2.41200000       0.41189750       0.12315529      -0.36136247
Fe      12.97210898       9.93586645      15.07974309       2.45000000      -0.29877890      -0.22718614      -0.37826394
Fe      15.27783097      11.78327477       7.92844635       2.63700000       0.20314781      -0.38508401       0.01773751
Fe       9.44562751      14.48105753      13.74500488       1.98500000       0.24090564       0.19651628       0.11442855
Fe      14.90283096      14.47945605       6.78670859       2.81600000       0.01765071       0.04455450      -0.08953276
Fe      10.49269496      12.12258155       9.53547914       2.12300000       0.12524314      -0.02645770       0.59692266
Fe      12.92807281      15.11508290      14.97800676       2.32600000       0.02849739       0.29427553       0.46845403
Fe       8.93905704      12.54265610       7.50648684       2.53100000       0.25323525      -0.31830125       0.21227802
Fe       8.08865786      16.31653243      10.08936291       2.63200000       0.37731539       0.39612919       0.35299497
Fe       7.50625888      10.53846579       7.55801140       2.84300000      -0.22970551      -0.00365968      -0.10815866
Fe       8.01274602      14.80749048      11.98798737       2.17000000      -0.05993824      -0.30422863      -0.25881661
Fe       6.51679751      10.27581077      11.50995172       2.64200000       0.12033674      -0.28012509       0.10714070
Fe      11.27862877       6.64124825      17.00706047       2.87600000       0.10934945       0.10776753       0.15083335
Fe      14.31174833      13.36439489      11.57720623       2.59000000      -0.39881243       0.09808797      -0.08325924
Fe       9.75159712      12.13329041      14.68452480       2.45900000      -0.30743992       0.26169287       0.28052308
Fe      10.98721006      16.13848848      13.91146860       2.19400000       0.33699089      -0.31330638       0.22333816
Fe       7.51268595      17.86030514      14.33400011       3.00100000       0.04107431       0.23776355      -0.28729869
Fe      15.89668654       5.42886108      12.03040570       2.88500000      -0.07879364      -0.11860377       0.06793948
Fe      16.39221271       7.29666365      10.47744966       2.64500000       0.02569817       0.34297368       0.00176800
Fe      10.23496278       5.49103857      15.10451854       2.90100000      -0.00688159       0.23055967      -0.02297408
Fe      13.37149880      13.50190716      16.64843732       2.24700000      -0.33196349       0.63954153       0.38951174
Fe       9.96917974       8.30589608      10.18539339       2.30200000      -0.15295793      -0.06215232      -0.00884407
Fe      16.76582821      10.46626233      15.40504626       2.69400000       0.53213083      -0.00485838       0.09326656
Fe      15.27003667      12.32057984      17.57759893       2.92800000       0.12453857      -0.09253513       0.12042883
Fe      15.39380212       7.05568628       8.29884321       2.80300000       0.07025911      -0.08629526      -0.46948790
Fe      13.49694786       5.48476070      12.51520610       2.66200000      -0.41845331      -0.03272190       0.24269871
Fe      15.40058604      14.55427719      16.07248261       2.55800000       0.07481187       0.06641953       0.30109936
Fe       7.16900731      11.28093064      15.19674821       2.51500000       0.29669572      -0.01154778       0.58353413
Fe      13.62493048       8.06806803       6.97365525       2.73600000       0.20690801       0.06252841      -0.07259632
Fe      15.55764970      16.04913388       8.47856260       2.69500000       0.14515007      -0.08456992      -0.69361374
Fe      11.90521605      11.58905851       5.00000000       2.86800000      -0.00467535      -0.14089089      -0.12989579
Fe      17.70689309      11.44105889       8.69884400       2.91000000       0.07700299      -0.18543131      -0.12838277
Fe      13.81601332       7.73751664      15.96126638       2.64900000       0.08024442      -0.18037827       0.11742793
Fe      14.17418165      10.95474447      10.52588197       2.43600000       0.42741826       0.14640632      -0.34502134
Fe       8.18884055       8.43708826      11.92648091       2.58200000      -0.25055274       0.09225158      -0.09437876
Fe      16.96240554      15.16901693      14.25866050       2.81600000      -0.12763394      -0.08290989       0.11652524
Fe      11.80013984      10.00912038       9.95698058       2.24400000       0.00842209       0.31785550       0.09203790
Fe       8.87063590      13.96423567       9.79504853       2.47300000       0.33153454      -0.14605104       0.34876766
Fe      16.15197058      12.27322723      10.32455351       2.44700000      -0.04512717      -0.41509141       0.20007515
Fe       5.80992043      13.58762891      15.19969052       2.87600000       0.04222127      -0.23461192       0.25881511
Fe       7.43011503       9.26042438      16.64491890       2.91100000      -0.19270850       0.09761852      -0.08141408
Fe      11.63398346       9.34024934       6.16249932       2.82400000      -0.24224237       0.01228508       0.05555352
Fe      12.15836453       7.32417095      10.91139458       2.66100000       0.11676813       0.31470531       0.13727151
Fe       8.01989301       6.81232521       9.72830767       2.90700000      -0.05253200       0.07566122      -0.09823223
Fe      13.23856457      12.78692746       6.86159115       2.48600000      -0.08680725       0.44795958      -0.21956254
Fe       5.00000000      12.53912640      10.99151806       2.82700000      -0.35127398       0.22038674      -0.04940269
Fe       8.87845337       7.19345711      16.22593601       2.82000000      -0.13958710      -0.06129587      -0.03361266
159
Lattice="23.067878300000004 0.0 0.0 0.0 23.959445989999995 0.0 0.0 0.0 23.586966590000003" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="17.699534588559626 -2.295702539325199 -2.647938595283779 -2.295702539325199 17.794129575977134 -0.9542644639076338 -2.647938595283779 -0.9542644639076338 17.96464624888085" energy=-1182.30427947 stress="-0.0004519669121363327 5.862197012530518e-05 6.76165028209604e-05 5.862197012530518e-05 -0.0004543824448246499 2.436764429910723e-05 6.76165028209604e-05 2.436764429910723e-05 -0.00045873667762859425" free_energy=-1182.77697646 "energy_our GAP"=-1187.6119698111106 "binding_energy_our GAP"=-3.988486433633513 "energy_GAP Dragoni"=-550152.3657910879 "binding_energy_GAP Dragoni"=0.7089735279323577 "energy_EAM Mendelev"=-561.9214429510376 "binding_energy_EAM Mendelev"=-3.5340971254782243 energy_Finnis-Sinclair=-581.0240086827986 binding_energy_Finnis-Sinclair=-3.654239048319488 pbc="T T T"
Fe      13.07190304      17.84404192      13.82735214       2.71300000      -0.02130799       0.04778502       0.14909647
Fe      14.24808791      13.30075709       6.22359610       2.68600000       0.16264637      -0.05211608      -0.19118897
Fe       9.22668171      13.21431175       5.00000000       2.88900000       0.01576493       0.17647136      -0.39818503
Fe      14.46708536       6.80191920       8.25845375       2.91300000       0.13220376      -0.07000566      -0.08881299
Fe       7.79636096      16.25720869       8.88891190       2.45300000       0.25569405      -0.26028863      -0.36787199
Fe      10.39310327       7.22164793      12.94045413       2.11300000      -0.11270432      -0.53971723       0.21546694
Fe      13.74829008       6.99628983      14.96070776       2.66200000       0.36868719      -0.17240221      -0.25711509
Fe      14.28608719      15.42701561       8.05440698       2.49100000      -0.33795207       0.04103697       0.20388302
Fe       8.89345847       8.59220986      12.00041341       1.95400000       0.09039903       0.03014576      -0.09698859
Fe       6.18000563       8.59710653       9.09710034       2.92900000      -0.31202280      -0.10472500      -0.07482086
Fe      10.44812923      11.13729113       5.45856532       2.71800000       0.31579882      -0.02549782      -0.35652714
Fe       8.92014935       9.37435513       6.20384380       2.75400000       0.12608644      -0.21753357      -0.10737297
Fe      12.34655131      11.64782846      13.42000415       1.99400000      -0.07486644       0.33559375      -0.22218537
Fe      13.39436416      12.36491238      10.88759191       2.07500000      -0.63947826      -0.35100373      -0.14308428
Fe      16.23804765      12.52159749      14.32427408       2.57200000      -0.25935709      -0.27687726       0.32385734
Fe      12.17715648      18.51163112      11.48416601       2.77200000       0.10450448       0.62377095      -0.42335005
Fe      10.18814213      10.82454243       7.87383819       2.02600000       0.01229034      -0.62964518      -0.10909459
Fe       9.35361351      15.24294101      14.56784376       2.29900000      -0.12954722       0.56804691       0.06706219
Fe       8.51369639      10.97629671      12.38970157       2.09600000       0.25816827       0.11138557      -0.33094710
Fe      17.02218082      10.38172157      10.08786644       2.67800000       0.07949932      -0.15831610       0.00640607
Fe      15.69175699      12.27535194      10.57792831       2.25800000       0.11040311       0.36503116       0.51616130
Fe       7.52610082      10.91977065      15.03400520       2.61800000       0.06416459       0.02207354      -0.05795844
Fe      14.15182031      18.95944599       9.75130465       2.85900000      -0.17911226       0.04241837       0.14177778
Fe      11.38280067      18.45072438       8.85791679       2.90300000       0.10795703       0.14941013       0.14350613
Fe      12.82246599       7.24288746       6.08861729       2.90200000       0.04486974      -0.07330308      -0.36062489
Fe       8.15400989      17.19289836      13.69796338       2.90900000       0.12922325       0.01807388       0.04227004
Fe      15.28923269      13.70496152      12.42173753       2.28500000      -0.17099360      -0.09287900       0.11200692
Fe      14.09171770      15.66571348      13.21242359       2.18500000      -0.13284043       0.29580034      -0.07965584
Fe      13.73481222       9.01019219       7.37929731       2.52600000       0.23200926      -0.10771374       0.03613134
Fe       7.81012869      17.03007934      11.17922350       2.69900000      -0.15417029       0.55442649       0.07165356
Fe      13.14737631      13.33015388      17.29663273       2.86300000       0.06676520      -0.25132553      -0.03737066
Fe      13.02109562      16.91505748       9.79155140       2.27800000      -0.24988720       0.31485952      -0.07838732
Fe       5.22688622       9.65754961      14.61311912       2.77600000      -0.06146493      -0.02698328      -0.05893323
Fe      14.31981686      10.68981468       9.21979279       2.53400000      -0.27933151      -0.31182384      -0.17382996
Fe      10.96436521       9.60116151      12.79683496       2.16000000      -0.41773381      -0.24254043       0.36333406
Fe      11.65751713       8.08077508      14.62755125       2.02400000       0.22404074      -0.52045690       0.31439436
Fe      15.73060795       8.72131560       8.96544308       2.76800000       0.25341359       0.00415425      -0.22539155
Fe      12.04323731       7.07471622       8.24602567       2.57000000      -0.20832086       0.29869651       0.26573549
Fe       9.25444955       9.04371047      14.60827292       2.66400000       0.31805323      -0.09252974      -0.27220164
Fe      11.93740528       5.71523405      14.00379417       2.68200000      -0.11964704      -0.20682780       0.27211781
Fe       5.02231270       9.11739863      12.08326933       2.88500000      -0.24561683      -0.05148264      -0.38792115
Fe       6.21402179      13.18567409       6.71575254       2.86800000      -0.02134678       0.03685744       0.02879784
Fe       7.15811120      13.02221546      13.88120242       2.44600000       0.22186791       0.02770597      -0.47647345
Fe      10.58829266       8.67882799      16.91229484       2.77500000      -0.05028002       0.08729266      -0.25442379
Fe      11.58646602      12.26327570       9.31736258       2.54200000       0.09414452       0.25438360       0.16327047
Fe       7.12841809      15.14076716      12.70741053       2.55500000       0.10969483      -0.14879434       0.42498411
Fe       6.64370070       7.35365603      11.43091922       2.74300000       0.22739915       0.51308155      -0.16375869
Fe       9.51176084      16.84387861       7.40626161       2.84000000       0.33776967       0.54798086      -0.02796571
Fe      12.54846999      11.47252991       7.16760695       2.43200000      -0.07199978      -0.15600981       0.06496850
Fe      14.45298378      17.56505191      11.75271459       2.63300000      -0.06955467      -0.01618710      -0.11546190
Fe      16.07435555       9.92729231      13.86237332       2.50300000       0.09868474       0.25950633       0.38533947
Fe      11.04485525       7.69713744      10.56863665       2.68300000      -0.07689762       0.25231224      -0.03173485
Fe      17.09822706       8.79099361      11.91942965       2.84300000       0.00234410      -0.17504026      -0.07656684
Fe       7.13515685       9.14384116      13.26861018       2.18200000      -0.58240975      -0.19939359      -0.00802606
Fe       8.98983126      12.14853215       9.69685902       2.68500000       0.12466776       0.08961064       0.32624441
Fe       9.64536917      15.85779917      12.33196966       2.30100000       0.22911907      -0.21421352       0.34408535
Fe      12.90749556       7.60912327      12.29098211       2.60200000       0.11213922       0.41767894       0.13510403
Fe       9.63279846       5.00000000      13.52677202       2.88800000      -0.05382003      -0.23588728      -0.17412262
Fe       8.16716102       9.51016576      17.11893118       2.75000000       0.03654521      -0.24534101       0.19117076
Fe      15.29115152       7.19544513      10.84398971       2.74900000       0.20846500      -0.37068902       0.38186060
Fe      12.21278773      17.31502841      16.05463064       2.86200000      -0.05127212      -0.05136779       0.19055119
Fe      13.96511771       5.55361744      12.59786866       2.83600000       0.11763020       0.02931101      -0.08007269
Fe       5.11946142      13.49232269       9.21836103       2.81900000      -0.15655702      -0.39892295       0.19419522
Fe       6.59500356       9.85998188       6.75425223       2.91400000      -0.29268509      -0.12559534       0.07381452
Fe       5.90341025      15.30712132       7.82506296       2.83200000      -0.02994070       0.06891968       0.08593224
Fe      10.51246153      12.84312325      17.76293317       2.82700000      -0.02544468       0.24401351       0.12949935
Fe      15.30045990      13.14377317      16.39079475       2.79500000       0.29362141       0.31774118       0.23686593
Fe       7.55094660      13.73554739       8.70286291       2.37500000      -0.26070036      -0.11543516      -0.31565777
Fe      16.43849227      10.88705147      16.11154717       2.83800000      -0.01424056       0.04363655       0.15337107
Fe      18.06787830      12.69494578      10.19111375       2.88100000       0.02775089      -0.04339558       0.15247059
Fe       7.12827028      10.00227747      10.73859799       2.49200000      -0.13408720       0.11599177       0.15682263
Fe      17.04619453      11.48434388      12.30801363       2.67300000       0.26808406      -0.62063554      -0.30686772
Fe      11.91124780       6.60189958      16.49639023       2.86500000       0.01561665      -0.21438065       0.14292951
Fe      11.81007131      16.33706765       7.74086615       2.41600000       0.06145384      -0.05645961       0.02127192
Fe      10.37714137      16.60216296      10.05169797       2.53000000       0.05546027      -0.45012368      -0.57130205
Fe      14.29367054      15.12565163      10.73020275       2.37900000      -0.02538272      -0.53888520       0.07040799
Fe      11.65623080      12.48808980      15.62259362       2.23100000      -0.38378027       0.10829117       0.04723050
Fe       8.12244463      11.80220951       6.68937138       2.55400000       0.12477759      -0.11717792       0.43941509
Fe      15.55315386      16.87722409       9.53646497       2.91200000       0.22429465       0.38690620       0.09216126
Fe      10.58323190      17.69298702      13.86892216       2.70400000       0.28030190      -0.10065970      -0.04250292
Fe       7.88982387       7.60960102       7.55991323       2.76700000      -0.17628619      -0.27215955      -0.32465582
Fe      13.63393778       9.33671434      13.85737184       2.48800000      -0.31599671       0.34743990      -0.33834858
Fe       6.13933933      15.21200716      10.47696102       2.75600000      -0.41051231      -0.04776912      -0.39878248
Fe       8.15255546       9.95573292       8.53666658       2.19100000      -0.03794317       0.27104982      -0.26030096
Fe       6.06397667      11.17835983      12.71548741       2.27800000      -0.46425143       0.31590846       0.47088702
Fe      13.06332222       8.87141944      16.59306564       2.61700000       0.28580895      -0.15515218      -0.10943097
Fe       5.97692172      10.61699493      16.73130192       2.81900000       0.04457146       0.05916762       0.09913035
Fe       9.01031442      13.16841364      15.56401886       2.39500000       0.34743659      -0.71143436      -0.18055982
Fe       5.07571781      13.38716691      12.13183978       2.82100000      -0.10960249       0.22450009       0.15586600
Fe      12.02886649       9.77545880       8.91754765       2.26600000      -0.51136573      -0.24816568       0.12155899
Fe      11.32494330       5.47003313      11.59550919       2.79200000       0.05874393      -0.22501559       0.12035748
Fe       9.88775154      11.51457323      14.03544769       1.97700000       0.41156810       0.42497535      -0.23200621
Fe      17.55896861      13.89338845      12.24099956       2.81100000       0.10626751      -0.15377789      -0.10175825
Fe      11.88483901      15.72491275      14.26596411       2.34000000      -0.30577029      -0.14157022       0.14883441
Fe      13.75030802      17.81484422       7.69144742       2.92800000       0.11090845      -0.22133366      -0.25861125
Fe       9.72456037       6.11371505       8.91781651       2.87300000       0.15624349      -0.21359523       0.04962983
Fe       7.25756570      15.27775150      15.47836114       2.76700000      -0.37437093      -0.14428568      -0.24238665
Fe       7.08663830       8.17574171      15.46944582       2.82400000      -0.14554739       0.11368777       0.12469538
Fe       8.77680410      14.61904830      17.25077220       2.82800000       0.25635727       0.27556332       0.27462918
Fe      14.27548301      13.04943489       8.66897785       2.49800000      -0.23869459       0.38321439       0.13472999
Fe      15.24795924       8.78748305      15.77793602       2.78700000       0.19879741       0.04949440       0.07279316
Fe      15.45305061      17.35755905      14.08638361       2.91500000       0.13642944      -0.17277528       0.05136869
Fe      12.55926425      10.12262834      11.33451334       2.28000000       0.74195505       0.05206872      -0.51825567
Fe       5.55351142       7.33270779      13.65385058       2.91200000      -0.09123533      -0.18839124       0.14981423
Fe       6.40802970      11.51510767       8.59106814       2.48400000       0.24076402       0.02786657       0.30693770
Fe       6.48010060      13.03951792      16.24087796       2.73500000       0.19273647       0.32714770       0.13549718
Fe       8.17827458      11.97575074      17.58368934       2.76200000      -0.57758860       0.00686676       0.19782110
Fe      14.96571051       9.61163067      11.43519244       2.55000000       0.14897373       0.04992214       0.48566779
Fe      12.02361429      16.25489166      11.93206929       2.48500000       0.59992576      -0.32413503      -0.20001362
Fe      14.56613195      10.81182351      17.66130748       2.85000000       0.01659690       0.07033051      -0.14884942
Fe      16.15064228      14.21391398       7.39170505       2.87200000       0.42394471       0.04116130      -0.21432001
Fe       8.89310331       6.05027101      11.33313515       2.70600000       0.20445029       0.16903762      -0.10195836
Fe      14.03466298      11.23006435      15.43992552       2.56400000       0.21125253      -0.21010582      -0.09738321
Fe      12.15037833      10.95131065      17.47970327       2.54000000      -0.09206781       0.03709632      -0.07932900
Fe      11.43238028       9.11316240       6.46239045       2.40700000       0.18812104       0.14488773      -0.00665134
Fe      10.74363834      14.11057837      11.03741241       1.94700000      -0.16824638      -0.30606640       0.18875806
Fe      16.42373484      14.48117129       9.79603551       2.65500000      -0.21161699       0.05244284       0.16099754
Fe      12.32785169      14.64993640       9.59035458       1.75100000      -0.04267146       0.19022207       0.67964306
Fe       7.97585091       6.82151752      13.53541339       2.62800000      -0.00937250       0.04188621       0.26464454
Fe      10.07492530       8.47018566       8.34288247       2.17600000       0.04021159       0.15802334      -0.29987736
Fe      16.01338197      14.95491270      14.41379920       2.76500000       0.38249420       0.06577375       0.12770703
Fe       5.04309148      11.27907448      10.48628759       2.80700000      -0.28303173      -0.05929947       0.18619359
Fe      12.30483748      13.91567364       7.50908750       2.07200000      -0.25596894       0.02662044      -0.50626545
Fe      10.04113948      10.49870156      18.58696659       2.89300000      -0.20099991       0.04677103       0.16183935
Fe       9.74414178       6.69503786      15.33133837       2.81400000      -0.13414545       0.11601926       0.15873812
Fe      16.51628147      12.08706809       8.40110972       2.64200000       0.36365393       0.00287855      -0.24407011
Fe      13.64839383      13.61396099      14.65734583       2.59300000      -0.00249220      -0.10091992      -0.25730437
Fe      10.95432962      13.70150936      13.69752263       1.97300000      -0.48845421      -0.22753886      -0.17714183
Fe       6.99779845      12.76656142      10.99352745       2.58000000       0.05270995      -0.14311164      -0.00039389
Fe      14.50547632      11.48454331      12.92010953       2.29000000       0.26482084       0.43110841      -0.35896264
Fe       9.92164254      16.90700813      16.10101058       2.84900000      -0.32926472      -0.37163583      -0.12196267
Fe       7.28559399       6.05418760       9.38275063       2.89800000      -0.30771494      -0.15286645      -0.10594897
Fe      11.97673925      13.01501439       5.27848338       2.82800000      -0.01681449       0.21788346      -0.28287191
Fe      11.74011644      10.22779846      15.12418941       1.77700000      -0.71348653      -0.12112892       0.27769355
Fe      15.28847942       7.63102667      13.26014849       2.66500000       0.24989870       0.01397141      -0.16002898
Fe      10.10305201       6.99907061       6.49244032       2.92500000       0.22219872      -0.06961266       0.06937148
Fe      10.68701047      15.00733401       5.98330728       2.75600000      -0.39678878       0.30483670      -0.18831551
Fe      13.46444316       8.31381234       9.90108446       2.26800000       0.18524138       0.13341325      -0.08225201
Fe       8.50897354      14.75233768      10.57955297       2.05900000       0.21611446      -0.15385936       0.07374354
Fe       5.30527647      14.55727348      14.24847827       2.85600000      -0.03774408      -0.01450676       0.09838857
Fe       8.94559416      13.35500198      12.45632474       2.19900000       0.40431896       0.20593126       0.00355284
Fe      11.31213110      14.78724140      16.34371605       2.68900000      -0.16775709       0.05735158      -0.04732481
Fe      13.21703691       5.97264064      10.28193162       2.72500000      -0.16986430      -0.16470139      -0.27600298
Fe       5.00000000      12.10521540      14.60678421       2.78000000      -0.08354291       0.03748009       0.16935621
Fe       9.98980440      14.67573555       8.58993847       2.51100000       0.28104935       0.07477452       0.25376484
Fe      12.79165365      13.88441161      12.36941088       1.85200000      -0.20060514       0.28187437      -0.08410849
Fe       8.23078471      14.73502430       6.67232087       2.75700000      -0.03913254      -0.13854950      -0.10762397
Fe       9.81611121      10.92565732      16.25852349       2.13400000       0.36994067       0.08166090       0.58139335
Fe       8.93189339      18.36673779       9.34939142       2.84500000      -0.09165171       0.25393408      -0.18794965
Fe       9.98213480       9.98833292      10.32685472       2.38700000      -0.06548290       0.13349560      -0.01893753
Fe      13.15773255      10.37084705       5.26601767       2.95200000      -0.12560852      -0.00320375       0.00887773
Fe      16.26823763      15.96505001      11.96104035       2.79600000       0.15506065       0.24800411      -0.03457989
Fe       9.81797762      18.23676329      11.65094684       2.69000000      -0.22459026       0.40553072       0.17115577
Fe      10.18560735      12.92143422       7.14219036       2.15000000       0.01706995       0.06810349       0.03464237
Fe      10.75186401      11.81555611      11.63692901       2.35500000       0.33735728       0.49424903       0.22242697
Fe      14.95471465      11.11964103       6.87291692       2.75900000       0.02484028      -0.21661662      -0.16497648
Fe      13.18332923      15.46839985       5.85485664       2.95500000      -0.15730403       0.16592869      -0.08931690
Fe       8.46523027       8.00326286       9.89876273       2.06700000      -0.21836151      -0.43465650       0.05691093
Fe      14.02052115      15.71330231      15.69582021       2.81600000       0.00739214       0.03657261       0.22693155
160
Lattice="23.089428990000002 0.0 0.0 0.0 23.914113120000003 0.0 0.0 0.0 23.23975892" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="21.437664244385193 2.0707506876442663 -0.8725110249769702 2.0707506876442663 16.967500173912068 -1.5627966934086015 -0.8725110249769702 -1.5627966934086015 23.503488192743575" energy=-1188.40360731 stress="-0.0005185121285724356 -5.008518346743311e-05 2.1103397441361544e-05 -5.008518346743311e-05 -0.00041039240709409805 3.7799315764425866e-05 2.1103397441361544e-05 3.7799315764425866e-05 -0.0005684781491476374" free_energy=-1188.90679121 "energy_our GAP"=-1195.7403166065694 "binding_energy_our GAP"=-3.9926057406565807 "energy_GAP Dragoni"=-553615.3650591649 "binding_energy_GAP Dragoni"=0.6907141791443792 "energy_EAM Mendelev"=-562.9504834188268 "binding_energy_EAM Mendelev"=-3.5184405213676677 energy_Finnis-Sinclair=-581.3234758635448 binding_energy_Finnis-Sinclair=-3.633271724147155 pbc="T T T"
Fe       9.95320197      14.75250523      14.69987258       2.56100000       0.11355679       0.11710300      -0.01133981
Fe       5.70860488       9.05150458      11.03504304       2.93900000       0.12086956      -0.07346968       0.07537826
Fe      11.53351241      16.06747169       7.48998112       2.69700000       0.51922932       0.08665478      -0.34103307
Fe      11.25088339      18.49103589      11.52268683       2.81500000      -0.15059762       0.02626634      -0.08603564
Fe       6.97269239      12.47674643       9.19256242       2.19600000      -0.22366369       0.17267430      -0.12480820
Fe       9.89419418      14.70766325       6.09810505       2.80100000       0.18386255       0.13367821      -0.42541164
Fe      16.03838031      14.01963903      12.37625292       2.23500000       0.18010122      -0.06086966       0.15515839
Fe      15.53049694      11.79571805       9.19055969       2.40800000      -0.22868982       0.08662124      -0.51908876
Fe      14.01367458      10.46144772      12.43345642       1.50100000      -0.00776025       0.00023193      -0.33457458
Fe      15.04676128       9.31026432       8.68608942       2.44700000      -0.34110605       0.57508528       0.37681902
Fe      10.76666863      10.65175561      15.57982874       2.13300000      -0.40017357      -0.23444319       0.22575121
Fe       9.40461639       8.45963130      12.30085845       1.99000000      -0.01800290      -0.19668106       0.32632402
Fe      10.51305480      12.75516008      16.80739807       2.61100000       0.08482657      -0.02917763      -0.42631355
Fe      10.46891933      16.38141634      10.24655385       2.52500000      -0.04469096       0.13390465       0.10401356
Fe       5.45359285      12.65434199      13.36457113       2.74300000      -0.19666677       0.07750323       0.14525586
Fe       8.92334310      15.47349587      12.10504634       2.34400000       0.20615547      -0.19871942       0.11725153
Fe       7.79583947       7.90217392      10.41593813       2.65700000       0.13223379       0.05277058       0.20126900
Fe      11.35946960      12.51437825      14.21560365       0.70200000       0.19342493      -0.02112337       0.16358329
Fe      16.87775505      11.12264023      17.45509573       2.88600000      -0.15500947      -0.24457343      -0.13896581
Fe      10.12246031      10.93845974      12.80724761       2.53700000      -0.17194334       0.01237318      -0.04949780
Fe      15.92381342       8.70630394      13.02268310       2.69700000      -0.17527115       0.23090315      -0.07151679
Fe       7.69272330      12.07239204      12.99888862       2.09900000      -0.38380763      -0.46750696       0.33856216
Fe      16.21329456      11.43012938      13.34504443       2.51600000      -0.06726097       0.33039017      -0.01379862
Fe      12.35634603      12.29297476      12.04919382       2.15500000       0.28351530      -0.08042029       0.28468078
Fe      13.75603281      17.13050376       7.74190770       2.77300000       0.09411134       0.10174836      -0.17696925
Fe       6.19950851      12.77105006       6.93150723       2.84200000      -0.34014736      -0.14540438      -0.19163276
Fe      14.47765500      17.47629101      13.59026044       2.75600000       0.37168635       0.09201004       0.41712509
Fe      11.00264220      14.07232963       8.46297837       2.54600000      -0.30726591      -0.38661669       0.40221576
Fe      16.61765434      13.48871970      17.09356006       2.85000000       0.29874986       0.17790737       0.06547282
Fe      16.12821922      13.30833652       7.27912975       2.53900000      -0.07606606       0.08850327      -0.12093498
Fe      17.41641158      15.12063206       8.37516900       2.79500000       0.15216888      -0.01166932       0.01509899
Fe      12.22516635       6.01899033       8.92039189       2.78100000       0.12517549      -0.34320499      -0.08431190
Fe      12.47412533      16.23607255      14.87502946       2.34500000      -0.03104538       0.21540238      -0.22626805
Fe      10.13706993      12.30446447       6.28865460       2.31000000      -0.12413432       0.40917787       0.04234451
Fe       7.70867385       9.95743976      12.00509787       2.00500000      -0.11649086       0.13535192       0.04850794
Fe      10.97375561       6.76984732      12.81558150       2.37000000       0.06442402      -0.06677989      -0.04789594
Fe      12.15908558      13.65491984       6.20863374       2.60000000       0.03539660       0.33247991       0.04418623
Fe      14.14555799      11.68723089       7.19726587       2.51700000       0.26264800       0.17586005      -0.06068820
Fe      13.17413385       5.74166640      13.30591617       2.87600000       0.10344855      -0.02580385       0.20450496
Fe      18.08942899      12.94580825      13.08817302       2.86800000       0.44592910      -0.13906359      -0.00235800
Fe       7.45610259      15.06467718       6.32156016       2.83500000      -0.22531864       0.07763194      -0.03839316
Fe      15.24671389      16.14328505      15.84266367       2.78400000       0.11783430       0.22532794       0.00650688
Fe       7.54279013      14.33974171      14.03169155       2.59900000       0.28237489       0.06451833      -0.38118075
Fe      13.39032646      10.72889841       9.90349086       2.47800000      -0.19728363      -0.25794674       0.17898089
Fe      13.99225604      12.68094859      13.87205591       2.56800000       0.02970862      -0.06759848      -0.17939117
Fe      11.92648560      14.53206969      13.20389462       1.92100000       0.29617237      -0.30569412      -0.24777550
Fe      14.48009302      13.53915084       5.59290229       2.89000000       0.02666062      -0.05037960      -0.14205580
Fe      12.20850966      18.43497698      13.82152832       2.76800000       0.07968825       0.15267064       0.11937933
Fe       8.69529440      10.82799737      16.69481918       2.83900000      -0.16100155      -0.03194356       0.23106008
Fe       7.70586716      16.37878703      10.17826010       2.35500000       0.22765296      -0.17438019      -0.24738742
Fe      12.76365792      16.60267057      12.01737105       2.49600000       0.41716266       0.01122732      -0.34124991
Fe      12.72751213       8.30331343       9.35422402       1.84000000       0.11862329      -0.20732293      -0.07117341
Fe       6.97469693      13.99288840      11.45376454       2.60100000      -0.05265912       0.19903322      -0.12641013
Fe      11.80698093       9.40056273      11.61326574       2.68800000       0.08728347      -0.09375041       0.03562351
Fe      16.46252653      10.81847347       7.19443293       2.78500000       0.09198579      -0.35054960      -0.18105627
Fe      15.36210180      16.23464951      11.52308184       2.65300000      -0.45655635      -0.28109552      -0.25236852
Fe      14.81365031      14.70536517      18.23975892       2.85400000      -0.00329633       0.15197711       0.29316243
Fe      12.61292363       9.00243873      15.97164389       2.70500000      -0.09343590       0.09916271      -0.13250650
Fe      14.73132336       9.96136964      17.03860635       2.85500000       0.06216549      -0.43102078       0.00466675
Fe       5.41789667      15.74141767      10.56942938       2.86100000      -0.15964842      -0.07596566      -0.18532690
Fe      13.68498957      17.97817763      15.86037024       2.85600000      -0.12726036       0.12768227      -0.12074298
Fe      15.54710458      14.19039602       9.70563720       2.53100000       0.04584107       0.35182804       0.28474424
Fe      13.15017475      13.03211972       9.67249810       2.17000000       0.04125275       0.40501979      -0.09031153
Fe      14.30433066      15.09688058      13.79284895       2.37900000      -0.10107214       0.29362397      -0.22449076
Fe       6.61331756      14.74797692       8.64499688       2.59600000       0.40946092       0.17925179       0.16189781
Fe      11.19181420       9.86871818       9.15096019       1.39200000      -0.01523743       0.08347221      -0.28544722
Fe       5.76726836      13.95092102      15.48297135       2.84800000       0.15616160       0.07264586      -0.00005397
Fe       5.96334598      11.48590438      11.25705500       2.55000000       0.14922753       0.05578617       0.14028778
Fe      13.24853114       8.19758814      13.36757732       2.40000000      -0.01457846      -0.05599990      -0.06751053
Fe      15.54961360      15.67661178       6.77736006       2.83700000      -0.01726150      -0.27661275      -0.18224491
Fe       8.53210421      13.44078497       7.65795238       2.24900000       0.08799617       0.17312135      -0.09096207
Fe      12.25624987      11.18540168       5.62170501       2.84100000       0.35364424       0.32447045      -0.68043187
Fe      17.59666108      14.81412755      10.81537304       2.90700000      -0.08390978      -0.09115544      -0.25027821
Fe      13.84061808      14.36479375       7.86160844       2.55000000      -0.25399565      -0.05097071      -0.20638746
Fe      16.41021996       8.00648105       7.56709004       2.94200000       0.02459388       0.00007851       0.02983990
Fe      10.43611558      17.29205067      15.50989607       2.82300000       0.06095275      -0.05767964       0.40508195
Fe      17.83058176      11.83015900      15.27787318       2.79600000       0.33771473       0.40674179       0.02760954
Fe      15.03797630       6.64179497      12.07423845       2.76100000       0.39471911      -0.24867298       0.03338480
Fe      12.59742337      13.58337211      17.91633004       2.83300000      -0.21084171       0.16599813       0.01887835
Fe       7.01381505       8.91660601      15.72081223       2.94700000      -0.31489264      -0.19876188       0.22959460
Fe      16.46212700      13.87548621      14.70912018       2.49700000      -0.32970071      -0.08459553       0.13483615
Fe       8.66630253       8.47689840       6.26515845       2.92100000      -0.29478037      -0.09409486      -0.13064448
Fe      10.43671231      10.06171732       6.86668604       2.17100000      -0.17832623      -0.21126478      -0.21889296
Fe       6.91037377      11.71299688      15.26823717       2.62100000      -0.36070423      -0.06972618      -0.02653262
Fe      14.75526257       9.25697216       6.12496393       2.88000000      -0.04409723       0.24428492       0.23507043
Fe      11.76283791      10.73138368      17.79841097       2.96200000      -0.00744061       0.03797649      -0.11051192
Fe      15.95564114      10.29021581      11.09918544       2.12100000       0.13957621      -0.50508897      -0.63027928
Fe      13.74443051       5.00000000      10.69373296       2.87200000      -0.03215522      -0.26925307      -0.03924994
Fe      14.66959221       7.47144570      14.98412054       2.96700000      -0.11988441       0.13246039      -0.06587543
Fe       9.12373949      18.09398665       9.35460621       2.89900000       0.47194814       0.02169486      -0.20965960
Fe       9.90781405       8.53734367      16.27787589       2.88200000      -0.03761129       0.06143068       0.03725187
Fe       6.48771903      10.36748108       5.60697136       3.00100000      -0.17047169      -0.06423774       0.01286472
Fe      12.45139708      10.58832092      13.93318346       1.27300000      -0.82270090       0.13669910      -0.19826882
Fe       7.97703174      12.77458851       5.37143260       2.82000000      -0.12164994      -0.10312464      -0.26806417
Fe      16.58930961       8.02719544      10.47957984       2.89100000       0.11905408       0.00962362       0.02219219
Fe      14.26883408       8.66920620      11.04591119       1.99000000       0.22068174      -0.22340611       0.25152657
Fe      12.83960259       9.67132294       7.45766529       2.15300000       0.22916863      -0.09476933       0.02045268
Fe      14.40181253      14.01925701      16.08943233       2.21200000       0.03044402      -0.39858026       0.16709204
Fe      13.75824792      14.38377962      11.58372361       2.02300000      -0.13656786      -0.14353967       0.46760958
Fe       8.53568082      12.01353020      10.88371842       1.99000000       0.29162915      -0.18069538       0.24494497
Fe      12.99665674      15.98862751      17.21641494       2.80100000       0.07261333      -0.27335573       0.04053980
Fe       8.45271701      16.98187898      14.06545988       2.42800000       0.13949111      -0.45628960       0.28515575
Fe       7.90215844      10.84174132       7.18858237       2.46500000       0.55287147       0.48771431       0.33419551
Fe      10.62098735      15.24495493      16.92696403       2.74400000      -0.04163775       0.10481069       0.21199049
Fe      17.98588344      10.24956465      12.44228510       3.00400000      -0.26803659       0.11808906       0.14136844
Fe      13.65942958       7.39284089       7.24968116       2.83900000       0.13550957      -0.07031872      -0.29079906
Fe       9.08024533      10.50245167       5.00000000       2.87200000      -0.36837519       0.04543885      -0.15144506
Fe      13.01449626      11.66858564      16.14389055       2.48600000       0.23424053       0.34012143      -0.18202368
Fe      16.55545575      16.06158053      13.66746916       2.88200000       0.18866315       0.27916598      -0.01577063
Fe       8.99928743      14.16861940       9.97852289       2.48100000       0.12725488      -0.33460661      -0.22333429
Fe       8.91004629      17.94189474      11.79436015       2.62800000       0.16867152       0.09045032      -0.34247267
Fe       7.10312753      16.97603653       7.93169773       2.90200000      -0.16341143       0.15636500       0.10889992
Fe      10.90824310       8.86892631      14.02253993       2.13900000       0.07524117      -0.03810700       0.24793727
Fe       9.12938511      15.85746084       8.16343511       2.52300000      -0.20211897       0.06421525      -0.15882260
Fe       8.29308114      15.90260239      16.13490907       2.76700000      -0.13972726      -0.15580759       0.28045346
Fe      13.98704973      17.95142630      10.41970591       2.85500000      -0.16329328       0.17464597       0.05352394
Fe      17.17549852      12.31260918      10.96473581       2.44100000       0.46418429       0.12181474       0.02029625
Fe      13.28052519      15.74489419       5.78740154       2.86700000      -0.02178883      -0.03685458      -0.12401838
Fe       9.73561904      13.39115407      12.50547395       2.23700000       0.14382848      -0.62973759      -0.24753831
Fe      11.86827996       8.76762600       5.52819476       2.88700000       0.06142067      -0.49890773      -0.07215347
Fe       9.07764784       8.90204060       8.53987005       2.18500000      -0.23233297      -0.32200324      -0.55611737
Fe      15.45251343      11.85976510      15.65993728       2.35000000       0.18703365       0.09642942       0.22123206
Fe       8.19448538      13.55129813      16.47319771       2.76700000      -0.12513805       0.17484400       0.29656299
Fe      11.00988082       7.70896220       7.57592358       2.69600000       0.28014228       0.18516032       0.19968063
Fe       7.11480083       7.90733129      13.10477358       2.85600000      -0.19091240      -0.13744391       0.00270396
Fe      14.74386089      12.33155156      11.37124614       1.75400000       0.01939631       0.03157523       0.02669364
Fe       9.85037147      18.91411312      13.79493312       2.84200000       0.22206176       0.38004060      -0.19099353
Fe      10.46018305       7.55004389      10.21774837       2.44500000       0.06656893      -0.19401296       0.03149162
Fe      11.89562054      11.89267028       7.95774651       2.29300000       0.19403459      -0.07516157       0.41049853
Fe       7.34852293      10.20628209       9.61084214       2.24600000      -0.19347880      -0.17006069      -0.11439975
Fe       9.57918700       9.93578074      10.58862553       1.47100000      -0.41177958      -0.13793243       0.11957105
Fe      14.59208232      12.21852529      17.96493493       2.80700000       0.32965286       0.04809080       0.37300964
Fe       5.00000000      13.37485214      10.14511199       2.89300000      -0.24064959       0.35583363       0.16575273
Fe      11.01926116       5.25588514      10.85825695       2.89000000      -0.11979338      -0.02956755      -0.08365699
Fe      11.91893695      17.90525557       9.18015376       2.74400000      -0.17015422       0.33964850       0.08756815
Fe       5.51004293      10.73312786       8.23104939       2.93900000       0.18057727       0.07033114      -0.19770562
Fe      13.10539488      15.73737889       9.66590534       2.54900000      -0.02137527      -0.25210137       0.26286240
Fe       6.22754733      16.23974948      14.80177771       2.79700000      -0.17949878       0.17918274       0.13923323
Fe       6.77676875       8.60227620       7.92294112       2.93000000      -0.06748742       0.08605380      -0.36004644
Fe       5.28967251      14.95225005      12.95318042       2.75600000      -0.45749248      -0.10587221       0.20101928
Fe       9.17532209      12.33670023      14.73657642       2.05600000      -0.22955942      -0.02298725       0.34615986
Fe       9.07587788       7.27763936      14.41765440       2.77000000      -0.27719803      -0.29462384       0.18663524
Fe       6.84670804      16.63525252      12.39683089       2.64300000      -0.69585362      -0.19436967       0.27280612
Fe       9.54230421      11.60745912       8.67595375       2.05800000      -0.35500481      -0.19444203       0.49680622
Fe      12.69700819       6.92382953      11.26440762       2.09400000      -0.09100170      -0.12799564      -0.23962737
Fe      11.77064103       6.94342845      15.09114685       2.80900000       0.19428814      -0.24911346       0.30058880
Fe      17.81010393      12.73562621       8.76515431       2.78800000       0.18224864       0.16005624       0.09106190
Fe      15.54018250      16.49381912       9.11756123       2.64600000       0.18500051       0.01310637       0.25267462
Fe      10.68339377      16.63592542      13.11866732       2.38700000      -0.36924445       0.18130964      -0.35358035
Fe      17.42735028      10.11638312       9.26144314       2.84700000       0.27529425      -0.01336332      -0.08170151
Fe      14.70415220       6.86629713       9.42003341       2.64100000       0.00107106      -0.20988082       0.07639271
Fe       8.49173431       9.78824916      14.42245197       2.47500000       0.90701394       0.76553684      -0.80512295
Fe      11.38674330      14.33175148      10.94217935       2.25700000      -0.08814036       0.40007656       0.31293942
Fe      10.98922946      12.01888520      10.40018890       2.11300000      -0.44915627       0.11339417      -0.49453275
Fe      14.50671718       9.91917854      14.66040268       2.13700000       0.44221275       0.03595578       0.68340651
Fe      16.80934634       9.72014838      15.22150751       2.90100000      -0.11991870      -0.31902313       0.03936901
Fe       9.09488925       6.45230019       8.72150637       2.97700000       0.07195630       0.29743922       0.11844809
Fe       5.99778697      10.10925889      13.61409477       2.83300000      -0.09179119       0.03087442       0.07908438
Fe       8.80976630       6.23053799      11.80441750       2.86100000      -0.07718240      -0.29595173      -0.01851910
Fe      12.24042003      13.99277010      15.54124414       1.81800000      -0.14876900       0.35748492       0.31428434
161
Lattice="22.90086953 0.0 0.0 0.0 23.762516830000003 0.0 0.0 0.0 24.29251866" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="20.840765694625517 1.1941808369483535 1.7759246318612634 1.1941808369483535 21.622912805321747 1.893854285935765 1.7759246318612634 1.893854285935765 10.068670989921841" energy=-1196.72871625 stress="-0.0005213496746587903 -2.98734605028135e-05 -4.44262817693963e-05 -2.98734605028135e-05 -0.0005409157571949012 -4.737639347283628e-05 -4.44262817693963e-05 -4.737639347283628e-05 -0.0002518764627825482" free_energy=-1197.20363717 "energy_our GAP"=-1203.6655902710627 "binding_energy_our GAP"=-3.995412552369017 "energy_GAP Dragoni"=-557073.9932047621 "binding_energy_GAP Dragoni"=0.6998314836323516 "energy_EAM Mendelev"=-567.259429213857 "binding_energy_EAM Mendelev"=-3.523350492011534 energy_Finnis-Sinclair=-586.5220247031407 binding_energy_Finnis-Sinclair=-3.6429939422555324 pbc="T T T"
Fe       9.97205772      17.64573313       7.91083704       2.88800000      -0.15852086      -0.13965184      -0.26037228
Fe       7.98084071      11.66918122      13.55634479       2.04500000      -0.29698802      -0.36971615      -0.31191678
Fe      12.59640753       9.29469638      16.25498570       2.14600000       0.28964297       0.38672843       0.03409098
Fe      10.04990288      13.05988245      13.00988903       2.63200000      -0.20444495       0.40327135       0.08816492
Fe      14.34483181      10.41301310      15.32753307       2.03300000       0.16389209       0.31472510      -0.10966122
Fe      13.79745201       8.17199904      11.40188035       2.39600000      -0.48321932      -0.38106791       0.19557413
Fe      15.50491416      13.59789938      12.99667095       2.50600000      -0.03250623       0.22328061       0.03187364
Fe      15.08461224       9.26081042      13.27857285       2.48000000       0.11035115      -0.37361776      -0.13989610
Fe      12.44408851      16.07349418      15.10783881       2.36400000       0.11453045       0.13980024      -0.13152013
Fe      11.10005196       5.74541356      16.45856750       2.90100000      -0.02139835      -0.06846266      -0.19193489
Fe      12.04642357      17.77328240      13.09781927       2.83800000       0.39158808       0.08037294       0.35321794
Fe       5.07240657      11.35220868       9.82513179       2.91500000      -0.23336894      -0.03359746       0.00661349
Fe      15.24231992       6.96741680       9.88654224       2.78300000       0.44428928      -0.02225220      -0.19291299
Fe      15.12790005      13.87820841       6.54679078       3.01600000      -0.29093221      -0.30281742       0.36710343
Fe      15.35281639      11.24451752       9.59961843       2.28100000       0.83559583       0.03457518      -0.14811949
Fe      10.18388947      16.97100610      14.94590424       2.82500000       0.07126876       0.10163565       0.32937936
Fe      13.23097680      15.30758401       9.90466622       2.23300000      -0.02372311       0.55196976       0.53591494
Fe      13.95098104       6.90595912      13.61233305       2.52500000      -0.19564182      -0.27866110      -0.36303495
Fe      13.57865227      15.58104112      12.60241080       2.52000000      -0.01609319       0.27897122      -0.54241220
Fe       6.91037304      11.07848222       5.45083078       2.86900000      -0.08483946      -0.41126699      -0.14428285
Fe       7.20203540      13.42979716       5.91833584       2.81700000       0.17911581       0.34296250       0.32279567
Fe       5.49850428       9.57844436       8.14060040       2.88600000      -0.30265068       0.07293416      -0.03516979
Fe      11.61175701       9.20967266      11.64143697       2.19600000       0.09429952       0.12153320      -0.19660769
Fe      12.14957299      13.41628201       9.21661509       1.90100000      -0.27477310      -0.09800369      -0.16506081
Fe       5.84262500      14.92972360      10.31434381       2.79400000      -0.05548274       0.42373474       0.00373202
Fe      13.80286806      17.38287518      11.08323173       2.98800000      -0.09572772      -0.16584875       0.19959605
Fe       9.78469617      13.29624230      10.06382681       2.08700000      -0.17397019      -0.40769263      -0.45456975
Fe       6.31418152      13.83257275      16.21968937       2.87900000      -0.21236473       0.54177764      -0.07063812
Fe      13.07991910      12.76147906       7.06633489       2.25400000       0.03038248       0.05267356      -0.42587683
Fe       7.58152638       9.46830686      12.41326648       2.14300000      -0.32384585       0.15791550      -0.13766817
Fe      15.43931606      15.24301928      10.87743978       2.68900000       0.20079030      -0.11866408       0.19424728
Fe      11.96340478       9.34625492       5.01071859       2.84900000       0.31509799      -0.28151121      -0.28195330
Fe      13.89476921      12.98600205      11.17393191       2.62100000       0.23207145       0.05637862       0.07690725
Fe      11.12431858      11.49072627      10.69404812       2.06100000      -0.38701412      -0.29059850      -0.97911806
Fe       9.96881579       5.83661960      14.17631658       2.74500000      -0.14894357      -0.09032461       0.18299948
Fe       8.94820891      10.96644974       8.89841329       2.31500000      -0.07102098       0.36497016      -0.06817733
Fe       8.98502951      11.61544775       6.35475714       2.35900000      -0.05761645      -0.05287647      -0.18033469
Fe       7.09271009       9.91315099       9.85319606       2.43500000      -0.08398387       0.04591009       0.19178972
Fe      15.89819062      11.50962150      16.90950351       2.85800000       0.09344552      -0.03081325       0.05114937
Fe       6.72519184       9.12037563      16.15862154       2.85200000      -0.54290259      -0.52400838       0.09100209
Fe      12.73956190      13.85982316      16.18948745       2.33600000      -0.09474237       0.12360235      -0.05686251
Fe      12.81779929      13.71312266      13.79202572       2.36700000      -0.40766601      -0.09054270      -0.24591622
Fe      12.60463270       9.53207449      18.70827619       2.76800000       0.02687155       0.02171139       0.15294198
Fe      11.08609308      15.45107458      17.12409492       2.88100000      -0.32690515       0.31396600       0.21030529
Fe      10.89595084      18.76251683      10.79685558       3.00000000       0.05825029      -0.09042383       0.01207027
Fe      10.19083666       9.63332391      19.20635849       2.88800000      -0.22551157      -0.12096530       0.06008639
Fe      12.76805676      13.80249352      18.61315874       2.84300000       0.02628702       0.08064215       0.18185093
Fe      12.46110898       8.17308189       7.27629558       2.28600000       0.11806085      -0.49834733      -0.23971889
Fe      14.13472473       9.14573686       8.83003887       2.55200000       0.02434899       0.00201559       0.29840094
Fe       6.41986885      14.36762175       7.99720359       2.83300000      -0.20794884       0.29708258      -0.02407962
Fe      15.06196659      11.27716100       7.14537664       2.69000000      -0.24151033      -0.03903401       0.51414493
Fe      11.37271706       5.22539427      10.18590953       2.91400000       0.07216054       0.29529758      -0.20537708
Fe      14.45856085       7.95777476      15.58518231       2.51500000      -0.26214937      -0.16774035      -0.14334490
Fe      10.90425681      11.56422487       8.00252360       2.17500000       0.34444036       0.62775233       0.56687475
Fe      14.86844059      13.66731438      17.44683202       2.83900000       0.41776292       0.28356064       0.03995257
Fe       7.07233948      17.01208066       9.09726656       3.00000000      -0.01481546      -0.40383269       0.24742467
Fe       8.13691529      15.02127383       9.66307042       2.25700000      -0.29551721       0.08730236      -0.04822361
Fe       8.61520883      13.26573273       7.99409845       2.38500000       0.14014899       0.35888782      -0.20647635
Fe       8.99473900      11.58482709      18.22247314       2.84000000      -0.09423433       0.42472557       0.07737154
Fe      16.38570674       9.36969894       8.22136097       2.97700000      -0.40195593      -0.02580207       0.20801836
Fe       8.67024811      11.67709786      11.28891341       2.17200000      -0.47793748      -0.38184216       0.21986600
Fe      10.06762356      10.55439471      13.09163766       2.25100000       0.22168746       0.06015770      -0.13698884
Fe      11.18949115      15.47508601      13.24308093       2.17200000      -0.49071539       0.08663144      -0.04161480
Fe      10.29994140       9.40176443       6.89577216       2.43000000       0.20845254       0.12790916       0.76695984
Fe       5.88009621      12.78473030      14.07198353       2.65500000      -0.15021694      -0.07489237      -0.14988377
Fe       6.25488556      11.40666405      11.88305503       2.28900000      -0.23721481      -0.28445408      -0.04427282
Fe      11.50255378       9.34809180       9.23398673       2.59700000      -0.09773232       0.20933439      -0.42796349
Fe      16.84982326      13.85056320      14.91755973       2.97800000      -0.01821911      -0.14816150      -0.38265173
Fe      10.96448464      15.97723517       6.35940473       2.85900000      -0.06372074       0.50068905       0.15621113
Fe       9.12851161       7.56689449      15.64912260       2.74200000      -0.03340897      -0.58180048      -0.06546680
Fe      13.76166940       5.68878873      11.48681202       2.89500000      -0.03661112       0.12933868      -0.01032204
Fe      10.80067563       8.06014088      17.39680652       2.62700000       0.05208403       0.26984274      -0.17800528
Fe      15.98362386       9.17628915      10.71374390       2.55600000      -0.07520019      -0.08966354       0.09684570
Fe      11.91723364      11.73294611      15.02949848       2.65200000       0.45627164      -0.41757594       0.18233577
Fe       9.79883054       8.04306921      13.06827156       2.62600000      -0.35566543      -0.09932987      -0.08350275
Fe       8.73119903       6.11270147       9.22538487       2.85700000      -0.00953068      -0.77101947       0.02916489
Fe      12.68190979       5.80033448       7.26495380       2.90100000      -0.09195027      -0.05139096       0.16907264
Fe      12.20995479      13.90376413       5.21284292       2.92300000      -0.06165304       0.32203474       0.04693464
Fe      12.67169951      10.41908261       7.03494494       2.15300000       0.23816248      -0.26316090       0.07270770
Fe      13.29606613      11.66583729      17.25283136       2.48900000      -0.40653618      -0.02248814      -0.59318282
Fe       8.54285290      13.64400469      17.01628209       2.61400000       0.22217503      -0.02364018       0.38677151
Fe      12.18775479       5.00000000      13.76433307       2.87900000      -0.04140871       0.24079610      -0.01065801
Fe      16.47872738       9.23199315      15.37696202       2.90100000       0.17908922       0.23490767       0.05295362
Fe      10.61999769      15.39562113       9.01177376       2.59600000       0.39883403      -0.15596754       0.17146803
Fe       8.68052463      15.56255573       7.25266342       2.79700000      -0.17645758      -0.16848620      -0.08220414
Fe      14.61702040      12.79329741      15.21719241       2.09200000       0.12337595      -0.21859393       0.64081496
Fe      13.65168690      10.44127083      11.18287031       2.12300000       0.00503635       0.02107042       0.49098729
Fe      17.90086953      12.25162551      12.65754117       2.79700000       0.09713722       0.07510410       0.05479686
Fe       7.31380949      16.34106636      11.73270638       2.60000000       0.12684403      -0.08176275      -0.16770058
Fe       9.46241859      13.93896708       5.35515658       2.89000000       0.24918491      -0.24472162      -0.02180540
Fe       9.55153871      15.17149600      11.50219169       2.00900000       0.46780249       0.08589087      -0.94044585
Fe      13.06486396       7.29080749      17.45328071       2.79700000       0.09910958      -0.41256095       0.11572400
Fe      14.72892975       9.51038155      17.55536078       2.78300000       0.24800470      -0.09001569       0.27417029
Fe       5.95977804      10.30826833      14.14230540       2.89200000      -0.09004354      -0.25630992      -0.15305478
Fe       7.82484521      18.57652396      11.49548907       2.94800000       0.12969174       0.18522958      -0.23575708
Fe      16.81078103      12.53281607       8.26077815       2.89100000       0.27666165       0.05173943      -0.29133679
Fe       9.23699175      17.22290940      10.07689280       2.32300000      -0.03175508       0.09214433       0.07440433
Fe       8.27716759      15.73145368      15.86445287       2.84000000      -0.27159761       0.01378009       0.04754889
Fe      15.78597123      11.33642392      11.97113028       2.20100000       0.21739342      -0.16258001       0.21411831
Fe      12.79012775       7.01718084       9.48654460       2.54400000       0.14003630      -0.28993314       0.23406750
Fe       9.17465050       9.54415574       5.00000000       2.93400000      -0.17792213       0.09669643      -0.22929880
Fe      17.36580233       9.61457361      12.77482016       2.92800000       0.39178600       0.29663081      -0.21549357
Fe      10.82935707      13.75737638       7.20047599       2.32900000      -0.43844757       0.16051716      -0.47211072
Fe      11.72833539      14.03369649      11.45211830       2.21200000       0.03343683       0.01437361      -0.28526807
Fe      15.89675208      15.99085593      13.17404421       2.74400000       0.36526647       0.22554137       0.04889108
Fe      10.90747447       7.23805809       5.65685272       2.83500000      -0.22899256      -0.09919416      -0.12772229
Fe       7.67578545      17.40985591      13.97553743       2.89900000      -0.11519473       0.24214723       0.11347977
Fe       6.53392249      11.77707370       7.73300044       2.67900000       0.49783759      -0.37566784      -0.16447859
Fe       8.65449555       7.37990593       6.74596611       2.89900000      -0.23413502      -0.12757077       0.03515542
Fe       9.55130496      11.73987322      15.51665075       2.56300000      -0.24379743      -0.12476348       0.04417156
Fe      13.11526751      11.37107178       9.14920951       1.88900000      -0.15549338       0.43785040      -0.38270237
Fe      17.61338963      14.57714136      12.31582051       2.82200000      -0.07497866       0.14332996       0.06533618
Fe       7.47831593      13.79009404      12.09168875       2.65800000       0.03469276      -0.04618171       0.02710943
Fe      13.43891601       5.62779147      15.69667289       2.83000000       0.21739364       0.03199207       0.08822727
Fe      10.66096503       6.88297928       8.08120992       2.43000000       0.11585335       0.01050591      -0.39508503
Fe      13.30253127       7.09905548       5.26807883       2.88700000       0.01501819       0.10332080       0.10682759
Fe      13.59701765      11.45435843       5.06048173       2.96600000       0.06490183      -0.03941288      -0.11719850
Fe       7.90692381       7.50059679      11.03735743       2.68300000       0.05340410       0.31363657       0.12566938
Fe      11.19278440      11.69436471       5.42419768       2.72700000      -0.24785379       0.04584383       0.20801779
Fe       5.00000000      13.25778840      11.79626291       2.85400000       0.05481195       0.35630764       0.07436594
Fe      12.17498822      17.22885380       8.76864630       2.84400000      -0.20504356      -0.06336077       0.01982390
Fe      10.47156045      14.22720848      15.20090561       2.56200000       0.09829249      -0.08553205       0.01828907
Fe      15.95313523       7.25960371      12.23129182       2.91300000       0.04839956      -0.27632813       0.09575051
Fe      14.42095301       9.09919199       6.08732341       2.79300000       0.21867093       0.23955996      -0.14540208
Fe      11.80235426       7.32127160      14.95462749       2.51500000      -0.08866418      -0.06285630      -0.11797667
Fe      11.50322832      16.53768984      11.09101346       2.27400000       0.56524121       0.34227698      -0.21125562
Fe       8.31217336       9.61440373      14.62205397       2.03200000      -0.10946447      -0.23382235       0.32803384
Fe      14.68942558      13.52502048       8.87614856       2.38600000       0.28774423      -0.02385025      -0.39314644
Fe      13.57545299      15.84426583      17.23805903       2.92800000       0.06737136       0.15894456       0.22272965
Fe       6.89981526       7.62346395       8.72612061       2.84200000      -0.54641247       0.01020128      -0.19757515
Fe       6.43924413      15.18934871      13.91089303       2.86300000      -0.29932522      -0.03892238       0.07337479
Fe      17.66725394      11.04529458      10.49435718       2.89700000       0.10435361      -0.35976863      -0.22249139
Fe      12.62184981       9.28325910      13.70851814       2.55100000       0.28838905       0.24107427       0.13187955
Fe      12.07300199      11.71491224      12.57683927       1.02500000       0.13262766      -0.02167352       0.43679070
Fe       6.98517290      12.79989638       9.87594673       2.48500000      -0.09384823      -0.68311600       0.01079200
Fe       9.05442893       8.53856163       8.85690972       2.27200000      -0.10660412       0.05900300       0.00250778
Fe      14.16293208      11.61329401      19.28377517       2.93500000       0.21929635      -0.07294006       0.08962769
Fe       8.83100559      15.39672723      13.55807035       1.98700000      -0.03747983       0.17495296       0.76341290
Fe       7.68949082       9.57158322       7.15135120       2.50000000      -0.18318808       0.23259344      -0.01358290
Fe      16.48769678      11.38555630      14.38344832       2.54900000      -0.42564301       0.17786542      -0.03950719
Fe       9.64132747      17.53216319      12.56789615       2.46600000       0.07900350      -0.19354078      -0.29008358
Fe      11.77616808       6.81754704      12.32533117       2.43400000       0.64653437      -0.32350442       0.18948674
Fe      10.82763518      13.02403450      17.35724737       2.38400000       0.23440489      -0.24643694       0.02394108
Fe       9.56385374       5.78130458      11.78952286       2.77600000      -0.42814373      -0.19680282      -0.01369522
Fe       5.57056058       8.89562396      11.26031026       3.02700000       0.34029898       0.25367065      -0.18883452
Fe      11.01983328      10.68208514      17.16675618       2.25300000      -0.36840424      -0.35555358       0.39218778
Fe      16.60125831      13.21357296      10.59433805       2.54000000      -0.14754987       0.20735074       0.16931740
Fe      11.59933829      11.69957628      19.29251866       2.83700000       0.04931107       0.09906443       0.14586004
Fe      15.04261628      15.81442450       8.48358969       2.91000000       0.13922729       0.25695964      -0.15274104
Fe      14.20009151      17.38014481      14.19148380       2.88500000      -0.09980727       0.30087795      -0.20927620
Fe      10.46256330       7.43671431      10.42606573       2.29100000      -0.23981674      -0.06965441       0.76685429
Fe      14.03093269      11.57385296      13.39757032       0.67500000      -0.14829110      -0.52412575      -0.14366500
Fe       8.83389066       9.59135040      17.04803826       2.53600000       0.11546790       0.09465169      -0.06753214
Fe       7.47283919       7.44461216      13.63124242       2.99000000       0.47588327      -0.03837137       0.06491003
Fe       8.13708800      13.54773543      14.67437494       2.06100000      -0.26777686       0.35678754       0.43347781
Fe       7.17654421      11.53578325      16.08315367       2.70800000       0.21583989       0.00899831      -0.06466395
Fe       9.36777699       9.51194602      10.95107485       2.01200000       0.77059103       0.23456153      -0.46075621
Fe      14.68986845       7.15776330       7.53866795       2.79100000       0.16077623      -0.18714388      -0.28817105
Fe      14.69059951      15.17014278      15.13219802       2.59400000       0.06741765      -0.21740042      -0.11692662
Fe      12.98419755      15.19784233       7.40524649       2.66300000      -0.02978419      -0.08634970       0.34614138
Fe      10.56935416       9.44504331      15.11576116       2.26000000       0.18329409       0.09498235       0.45873768
162
Lattice="24.63875581 0.0 0.0 0.0 23.576977149999998 0.0 0.0 0.0 23.84050175" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="19.628688734303932 3.0704666483034297 0.03162106318738167 3.0704666483034297 15.561830886397674 -2.5455039491794476 0.03162106318738167 -2.5455039491794476 20.535887890561387" energy=-1204.3293702 stress="-0.0004688023718789244 -7.333358162555957e-05 -7.552226042318742e-07 -7.333358162555957e-05 -0.0003716714513676169 6.0795619368957906e-05 -7.552226042318742e-07 6.0795619368957906e-05 -0.0004904694899415175" free_energy=-1204.81430506 "energy_our GAP"=-1210.1772095281942 "binding_energy_our GAP"=-3.989458450311165 "energy_GAP Dragoni"=-560534.2811413879 "binding_energy_GAP Dragoni"=0.6985906051727397 "energy_EAM Mendelev"=-572.1716823418567 "binding_energy_EAM Mendelev"=-3.5319239650731893 energy_Finnis-Sinclair=-591.2480295938611 binding_energy_Finnis-Sinclair=-3.6496791950238343 pbc="T T T"
Fe      12.86717641       7.17971778      15.63452580       2.79800000      -0.06826664      -0.17790676       0.11994761
Fe      16.79704901       7.73863433      10.68431777       2.83200000       0.13103826      -0.28499332      -0.06737671
Fe      19.63875581      11.69553099      12.90559848       2.94200000      -0.06918109      -0.09547503       0.03665129
Fe       6.55146322      10.83630096       8.96632303       2.71000000      -0.23422862       0.12704318      -0.10501061
Fe      11.44213054      13.64818114      18.22807547       2.71800000       0.31727893      -0.37767081       0.35366155
Fe      10.20681937       5.00000000      12.18184234       2.84800000      -0.10154272       0.05834393       0.17917945
Fe      17.93206008      15.53272110      12.38318293       2.95500000      -0.11864971       0.10395198      -0.11433169
Fe      15.57733595      12.19288036      13.13179502       2.25100000      -0.28930762      -0.14142152      -0.44635728
Fe       5.61009089      15.05854194      10.07845596       2.95600000       0.42170512      -0.11407960       0.17726342
Fe       8.40492746       9.05981901      14.84731131       2.37500000      -0.00926850       0.44573504      -0.41033143
Fe      10.83570169       8.75607876      14.54533631       2.61600000      -0.48327457       0.16138259      -0.31694720
Fe      13.17269664      12.14002463      12.32320981       1.87500000      -0.54040911       0.02088857       0.28645427
Fe      16.14102395      13.05556454       7.28418148       2.78500000       0.08917681      -0.01497123      -0.18652155
Fe      15.78244375      13.28683280      17.56375682       2.89700000      -0.08375558      -0.01062917       0.11167241
Fe      14.99326696      11.18022988       8.55065542       2.55100000       0.12053232      -0.15788802       0.25351737
Fe       8.31242433      14.84267301      15.80626300       2.17800000       0.00740861       0.20862959       0.67473323
Fe      12.85757286      12.87759387       9.85732610       2.29800000      -0.12234524       0.83165924      -0.13018379
Fe       6.87889505       7.54217511      13.68701971       2.92900000      -0.22371991      -0.05963322       0.03086812
Fe       8.80650678       8.75939152      12.47130765       2.32000000      -0.14366832      -0.49415450      -0.04990898
Fe      13.56855911      11.86902446      14.62376572       1.83500000       0.03127318      -0.58754475      -0.12090239
Fe      11.88732505       9.10755053       6.54642795       2.97400000       0.00826554       0.22726848       0.21703230
Fe      10.77138345      16.71147193       6.91453525       2.92800000       0.27871302       0.25877795      -0.08616238
Fe       7.92552127      18.13421873      12.96949314       2.94300000       0.06809460       0.45526400       0.23969867
Fe      10.31715673       7.15345696      16.07892943       2.78800000      -0.36825322      -0.23972077       0.58437310
Fe      14.41640767       6.92485442       9.63813035       2.81500000       0.29227458      -0.55276575       0.01772348
Fe       5.03295424      11.63167167      13.83615708       2.86300000      -0.13987640      -0.34241626       0.01570780
Fe      15.39190049      10.34375627      14.70954825       2.28900000       0.01646209      -0.17511300       0.36190013
Fe       7.98155060      15.96953500      13.63204879       2.38700000       0.00977785       0.06934644       0.45315496
Fe      10.69594594       7.30701257      12.13105711       2.26800000      -0.36804639       0.01974389       0.12689240
Fe      17.68938016      11.02648677      14.29679190       2.54800000      -0.07679934       0.28561003      -0.24410992
Fe       9.69378880      11.66632511      17.85105871       2.72200000      -0.19234359       0.02637181       0.20431419
Fe      19.04971639      13.30525031      11.20133001       2.84000000       0.28980900       0.47783044      -0.23085979
Fe      14.89916111      15.08597760      16.09526552       2.64100000       0.26798623      -0.16872182       0.04370664
Fe      12.02098397      11.05920849      18.62713308       2.90300000      -0.02322236       0.41945822      -0.51056151
Fe       7.67067649       7.64874569      16.34656124       2.96700000       0.09948206      -0.04908292       0.07474581
Fe      10.26358991      10.74032987       7.21209142       2.33300000       0.05615761       0.01061983       0.22112321
Fe       8.03044062       7.15367356       8.96281793       2.81000000       0.04557079      -0.10913980       0.18075134
Fe      14.91268810       8.76138977      16.53796991       2.83800000       0.13457858      -0.46087317       0.39269107
Fe       6.40001791      14.23650839      17.16870160       2.84000000      -0.11095272       0.14573586       0.21777628
Fe       7.33431125      11.34030738      14.62611697       2.10900000      -0.08232705      -0.42028044      -0.12280961
Fe      10.89465497      12.34003019      11.90166843       1.96600000       0.22599644       0.25621435      -0.05389971
Fe       7.00128980      13.88710835       7.95165779       2.92000000       0.03101339       0.11595429      -0.08961855
Fe       9.82858000      11.09154518       5.00000000       2.87000000      -0.15000710      -0.27561142      -0.15081042
Fe       5.41672950      11.08376563      11.27055201       2.84800000      -0.40987344      -0.37377341      -0.20008683
Fe      17.49114333      11.53440827      11.84286832       2.31300000       0.18149725      -0.01601844      -0.07521973
Fe      15.97477271       8.53125268       8.44075993       2.75900000       0.30432367      -0.10698503      -0.37534035
Fe      15.92923584      16.04425893      10.66245848       2.67100000      -0.34846799      -0.20143435       0.20215783
Fe      10.20002190      15.41865168      14.73611944       2.13000000      -0.08189337      -0.07815586      -0.04431167
Fe      12.00729195      15.81397801      13.53091117       2.12900000       0.19612306      -0.36348010      -0.40365370
Fe       5.66389761      12.02050384      16.25067429       2.88800000      -0.10696928      -0.23880856       0.26747072
Fe      10.36304375      14.17706978      10.05039079       2.25300000       0.37926475      -0.05052251       0.12832196
Fe       8.78102188       9.10551623       6.12932456       2.86800000       0.11916719       0.30048570       0.09865265
Fe      13.73768229      15.53013543       9.67808211       2.50300000      -0.01627289      -0.28843354       0.30373052
Fe      10.39215602      11.22793159       9.86892659       2.45000000       0.34927714       0.74943401      -0.13034542
Fe       6.41992844      16.17318428      15.53813669       2.86500000       0.03090963       0.36133265       0.06561724
Fe      11.71659914      11.25051300      16.26721530       2.35900000       0.21316959      -0.27773359       0.35156489
Fe      14.32748234      11.90048055       6.15803931       2.66600000       0.30728399       0.16356454      -0.38487256
Fe      14.96003398      17.43149422       8.83405424       2.89700000      -0.20012739       0.22834394      -0.22827132
Fe       8.87391295      13.99005428      18.23405414       2.79800000       0.03682029       0.15182577      -0.28107267
Fe      10.01095872      16.85109346       9.17422845       2.49100000       0.25765047      -0.11784309       0.03084986
Fe      12.88760697      10.69793951      10.34792710       2.32700000       0.11271151      -0.99252361       0.09105731
Fe      14.01587048      14.28541994       5.59687812       2.86900000       0.03226776       0.06093309      -0.10401853
Fe       7.15548745      14.51514914      12.04658421       2.32200000       0.25663817       0.24827313       0.11922679
Fe       9.21991156      10.94949913      13.02836852       2.29100000      -0.24690385       0.05172243      -0.11565939
Fe       9.01894942      16.69263058      11.31466821       2.44300000      -0.24038657       0.38070619      -0.33730681
Fe      17.45688242      14.75641977       9.24142051       2.92500000       0.18440684      -0.24014033      -0.13663888
Fe      12.70729415       7.89351103      13.26327274       2.34700000      -0.08708981       0.38137342      -0.10057793
Fe       6.90128612       8.83596676       7.62865743       2.81100000      -0.28821305      -0.00190842      -0.01965124
Fe      10.35466400      15.77006315      17.16528467       2.78500000      -0.20583979       0.24264247       0.22977685
Fe       8.87117275      17.25819759      15.59955220       2.90900000       0.07572301       0.16280129      -0.16510381
Fe      12.68963708      18.05763725      13.05235150       2.82400000      -0.10029372       0.48080807      -0.23213324
Fe      14.18171783      10.99667927      17.02728777       2.62900000      -0.26919464       0.41238551      -0.08063440
Fe       8.89902273      13.28473578      13.90449985       2.57200000      -0.38005858       0.21625332       0.25936642
Fe      13.32092193      16.16289045       7.08007284       2.72300000       0.01288851       0.06532295      -0.01258034
Fe      11.62266281      10.83465688      13.77559885       2.04600000       0.40659973       0.14226275      -0.24976781
Fe       6.98358801       8.66952714      10.60026201       2.83500000       0.02232575      -0.29095766      -0.41422390
Fe       9.66064838      11.19698633      15.30606011       2.21200000      -0.11683639       0.04378091       0.03671413
Fe       9.46359340      13.05597591       6.23853701       2.69500000      -0.20347925      -0.25603708      -0.13490278
Fe      11.03612889       9.75455292      11.81975378       2.29900000       0.07188037      -0.17755683      -0.23084747
Fe      17.17339097       9.98994523       9.97309954       2.50800000      -0.05464235       0.27708837       0.34911232
Fe      12.39128112      15.28951736      15.95393185       2.43300000       0.12620025      -0.00266465      -0.06870080
Fe      11.55503892      17.46218718      15.35185010       2.90900000       0.10224909       0.23714583       0.15971603
Fe       7.75239976      16.81251317       8.63164100       2.98400000      -0.34402743      -0.41078232       0.25476303
Fe      13.83290240       5.76159719      13.57268169       2.89300000       0.24726450      -0.14850178       0.24792082
Fe       8.29883597       6.61596050      11.55242132       2.81400000      -0.15199355      -0.18218459      -0.20571508
Fe      11.38854154       9.32936675       8.99703114       2.07300000      -0.41190926       0.09587773      -0.14008561
Fe      13.77408260      17.98381645      10.87804389       2.71400000       0.21438347       0.01307505      -0.40863174
Fe      12.23642892       8.99929533      17.17747793       2.77100000       0.15190524      -0.15125356       0.18045382
Fe      10.41719577      13.45011320      16.19080258       2.33400000      -0.56754901       0.13840247       0.23960091
Fe       7.57756770      10.32519910      16.88193986       2.73700000       0.24462447      -0.09690733       0.17345381
Fe      14.71974239       7.32034364      11.95368137       2.42100000       0.03099712       0.10520901       0.25876790
Fe      12.49936189       5.91756866      11.51067798       2.79500000       0.19757398      -0.32175017      -0.33830326
Fe      15.47703654      15.32301883       7.80825758       2.67500000       0.16373555       0.15307494       0.10840131
Fe      13.14512678       9.53621511      15.09097757       2.22500000       0.31104543       0.05824507       0.04724527
Fe      12.72327256      11.10276918       7.86725284       2.45400000      -0.50130301      -0.12944931      -0.04413954
Fe      13.46793763      14.97592791      18.11290631       2.84600000       0.19479224      -0.14200729      -0.02706927
Fe      10.01126103       5.83531159       9.93260240       2.86500000      -0.08560748       0.35425682       0.14008866
Fe      13.87802983       9.90153259      12.69275010       2.53800000       0.06065042       0.04141612      -0.24723440
Fe      15.25424601      13.60539640       9.46384605       2.27200000       0.22395406       0.07957090      -0.26927278
Fe       8.69269286       9.74559889       8.71544829       2.29800000      -0.06988936       0.07754767      -0.28292650
Fe       9.83978385       9.38298873      16.90772592       2.68900000       0.24966918      -0.24414611       0.29726155
Fe       8.12163431      10.69254602      10.85112455       2.44900000      -0.01579340       0.23167525       0.05893144
Fe       8.05724153      12.67254658      16.28562315       2.09100000      -0.03186608      -0.11156590       0.63121248
Fe       5.51687740      15.79017533      13.24531304       2.85200000      -0.12742733      -0.30954878       0.01356201
Fe      11.74365521      15.16852994       8.54250845       2.30400000      -0.00647607       0.09410495       0.47882015
Fe       6.59216936      12.87842665      10.19439389       2.41500000      -0.17485882       0.10946207       0.03153464
Fe      15.22528143      11.58897461      10.87112640       2.35000000       0.11401810       0.03689110       0.52136385
Fe       5.92569171       9.53561314      15.22476612       2.88300000      -0.04118315      -0.40061527      -0.09031485
Fe      19.32073373      11.05373009      10.37444742       2.93900000       0.10892206      -0.09316407       0.11922911
Fe      10.22740178      17.45211203      13.29638332       2.48100000      -0.34591445      -0.16582042      -0.28070658
Fe      14.09924606      16.71504529      14.50776437       2.77700000      -0.11780560       0.23289573       0.32004126
Fe      13.88261233      16.00307113      12.12935684       2.10800000       0.28740218       0.18365730       0.28778811
Fe      13.73037068      14.17265427      14.04989585       2.41600000       0.11911370      -0.31272317      -0.21998258
Fe       6.68547507      16.80701328      11.31873437       2.76500000      -0.14666289       0.14015536      -0.25680434
Fe      17.40396287      12.33172318       9.36618251       2.59900000      -0.05532137      -0.35856538       0.08137268
Fe      15.74548875      12.80769404      15.31814499       2.43700000      -0.30586351       0.04426406       0.16006926
Fe      14.75046155       9.64622633       6.65273609       2.83600000       0.12038953      -0.12252680      -0.27512638
Fe      11.64252030      16.54981793      11.07771662       2.51200000      -0.19928629      -0.40832796      -0.00821894
Fe       9.94564480      14.85397498      12.40343813       2.35400000       0.45113482      -0.22028461      -0.18142836
Fe      18.52817155       9.37446408      12.34462199       2.91900000       0.26451915       0.00730945      -0.10591531
Fe       6.65061509       9.77099505      12.84626066       2.47700000       0.35382488       0.14822341       0.25811504
Fe      16.58296030      10.80215315      16.71110699       2.85300000       0.41885228       0.15246095       0.09964750
Fe      13.56144130       8.83044608       8.47442148       2.26100000       0.19546099       0.13042553      -0.12784095
Fe      16.91078527       7.23051807      13.06681656       2.87300000       0.35166419       0.00471476       0.03390226
Fe       6.31562342      13.78723571      14.53513605       2.74600000       0.43376208       0.19028568      -0.21690269
Fe       8.63746299      12.49811601       8.75414723       2.46300000       0.11373882      -0.23328017      -0.12377936
Fe      11.44356235       5.98142555      14.04245075       2.65700000      -0.04356524      -0.02648972       0.13976469
Fe      12.40058790      17.56463302       8.90052458       2.78300000      -0.13171268       0.12425931      -0.24345070
Fe       9.33499817      14.89573598       7.72666737       2.61100000       0.10244295       0.15511100       0.21362277
Fe      17.21013207       8.80081636      14.95267435       2.89900000      -0.02737490      -0.29675113       0.00662419
Fe      17.86619978      13.37110546      13.59062815       2.65500000       0.05983282      -0.13751866       0.27164238
Fe       9.11587869       6.71858309      13.97891120       2.68900000      -0.05472288      -0.06344702       0.09603633
Fe      11.02598520      12.89679114       8.08608686       2.43300000       0.09360601       0.39642212       0.00193065
Fe      10.01096323       7.84883893       7.75190281       2.70100000       0.03134334      -0.18377253      -0.49162909
Fe      15.56297933      17.60805543      12.54450451       2.94200000      -0.05851124      -0.40205485       0.35499933
Fe       5.00000000      13.50602974      12.28261683       2.81600000      -0.23514080       0.02184706      -0.48157719
Fe      18.04892865      12.65246074      16.06807297       2.87900000      -0.01629461      -0.03806875       0.07350761
Fe       8.82420268      12.96830628      11.20911628       1.84400000      -0.05351147      -0.37282220       0.47094594
Fe       7.15545937      12.24928485      18.41911823       2.87200000      -0.17288120      -0.21191742       0.09277721
Fe      12.65989557       8.24140319      10.83635875       2.35900000       0.08078944       0.43874644       0.05052626
Fe      10.65625108      18.57697715      11.12818542       2.96700000       0.06735611       0.03454499      -0.01394155
Fe      11.51836681      14.48084157       6.18375184       2.69000000       0.00468197       0.34496653      -0.16461641
Fe      14.94643037       7.89813412      14.29441939       2.49600000      -0.07699481       0.21799674      -0.09373036
Fe       7.05621111      12.20293437      12.56117167       2.09200000      -0.11699859       0.09649654      -0.41809825
Fe      17.20342855      14.80757633      15.45910195       2.87700000       0.13201130       0.21816970       0.13453191
Fe      16.27454316       9.49905398      12.53418820       2.46500000      -0.51124410       0.08957527      -0.05050194
Fe      11.90556732      12.18555931       5.84982498       2.70900000       0.23260118       0.02791678      -0.21409634
Fe      12.24741956      14.28725947      11.68008518       2.07600000      -0.03506985       0.22765180       0.47645145
Fe      15.84439968      15.12742185      13.49037604       2.53700000       0.56738098       0.02283987       0.02901229
Fe       7.97317640      16.19514535      17.70832864       2.87700000      -0.34412056       0.27106659      -0.02809760
Fe      13.85254286      12.68262589      18.84050175       2.82700000       0.01375538      -0.09589628       0.25168873
Fe      11.43541939      13.26822122      14.15934214       2.53000000       0.43989902       0.16426359      -0.86051972
Fe       8.10839472      14.93028614       9.86799856       2.26800000      -0.45099615       0.05873902      -0.36883776
Fe       7.82511960      11.31136835       6.83655852       2.84800000      -0.34106067      -0.41912412      -0.26409426
Fe      14.87862238       9.26946306      10.46114402       2.30600000      -0.00275941      -0.02293682      -0.17474921
Fe      13.25586109      13.16671247      16.51097809       2.35200000       0.18013095       0.21398050      -0.22880761
Fe      11.94220580       6.94223988       9.00062475       2.75800000      -0.02808377      -0.17065089       0.08157482
Fe      13.51174974      13.58741383       7.67734232       2.43100000      -0.02100490      -0.10648318       0.16044221
Fe      16.77122332      13.78903573      11.37180742       2.07400000       0.30324155       0.00980989       0.14399206
Fe       9.72627363       8.33099691      10.24312477       2.32600000      -0.23051872      -0.10482376       0.41239565
Fe      17.07259788      10.62821712       7.55278035       2.94300000      -0.33271641       0.07241980      -0.15128708
Fe      14.54941794      13.85801233      11.70715054       1.61900000      -0.31243531       0.48689167      -0.71383033
163
Lattice="23.048544649999997 0.0 0.0 0.0 24.35695196 0.0 0.0 0.0 23.756235650000004" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="11.656546961838366 -2.1725703664023444 -0.22325188229480122 -2.1725703664023444 12.044623419883079 -4.274436501039905 -0.22325188229480122 -4.274436501039905 13.295590086758015" energy=-1213.05570698 stress="-0.00029108473681705094 5.425295118624166e-05 5.574997090857563e-06 5.425295118624166e-05 -0.0003007756971009722 0.0001067402917879352 5.574997090857563e-06 0.0001067402917879352 -0.0003320145626231822" free_energy=-1213.52421479 "energy_our GAP"=-1218.5297486730417 "binding_energy_our GAP"=-3.9948713917614835 "energy_GAP Dragoni"=-563994.3304521994 "binding_energy_GAP Dragoni"=0.6988289142659596 "energy_EAM Mendelev"=-576.3268618215862 "binding_energy_EAM Mendelev"=-3.535747618537339 energy_Finnis-Sinclair=-596.088916789086 binding_energy_Finnis-Sinclair=-3.6569872195649453 pbc="T T T"
Fe      11.31846666      11.98200437      18.75623565       2.87500000       0.18752596      -0.33659546      -0.07282527
Fe       6.85226584       6.89780685      13.62462792       2.83300000       0.13833345      -0.26285723      -0.07176492
Fe      15.72990768      13.05544451      14.25539313       2.49900000       0.71437611      -0.07965384       0.41201756
Fe      10.55963854      12.46490108       5.31661090       2.77600000      -0.25334084       0.29939112      -0.16548952
Fe       5.99553995      15.81158392       9.23281541       2.86200000      -0.41576602       0.04777454      -0.02981416
Fe       5.87573212      11.70652628      12.76747222       2.55900000      -0.23768219       0.36364670      -0.18868636
Fe      12.58139533       7.85029504      16.34779911       2.92700000       0.00090307       0.26879631       0.42105455
Fe      15.41524085      16.05750583       7.73159007       2.71100000       0.06780163      -0.09794267      -0.44540249
Fe      17.39814425      11.55065921      13.06918477       2.78300000       0.05586715       0.19052207       0.47657395
Fe      10.53349409       8.54735075       8.98557827       2.60300000       0.27296988       0.00497123       0.23687266
Fe       9.74520046      15.79100955       9.33667584       2.21300000      -0.11648416       0.15885470       0.10296847
Fe      10.61099056       7.83739075      11.51363799       2.64900000      -0.04858926       0.30101478       0.19638979
Fe       9.44266249       6.98520457      13.83210913       2.49000000      -0.01541538       0.15441495      -0.15100039
Fe      11.49087579      15.67220624      10.91150572       2.27700000       0.00672646      -0.92875362       0.06584042
Fe       7.55016047      11.90115191      10.49473158       2.64400000       0.06934924      -0.02759326       0.09339173
Fe       8.00810860      16.24776648       7.80900276       2.72400000      -0.16629980      -0.30377065      -0.29502306
Fe      17.43070651      10.35101125       9.23022396       2.75100000       0.15354001      -0.04748955      -0.08257494
Fe       8.18718273      12.35106159       5.74408505       2.71000000       0.22960863      -0.00099451      -0.16053574
Fe      12.21694637      10.00244011       8.09781541       2.40900000       0.42474844       0.40356006       0.03437801
Fe      14.33375343      19.35695196      12.14383001       2.97400000      -0.19006535      -0.00552501      -0.00745001
Fe      11.75760727      12.40069879       7.41103106       2.34600000       0.09682794      -0.24266934       0.06063283
Fe       8.90217775       8.34235118       7.12368227       2.61400000       0.15998988      -0.24705766      -0.22974522
Fe      14.33183699      14.35978592      15.75125361       2.33900000       0.52123957      -0.53809271      -0.01755429
Fe      14.88396338      17.09974446      11.73652997       2.12600000       0.03129523       0.37492135      -0.01459509
Fe      12.55602934      17.82288704      11.32889708       2.56100000       0.28995993      -0.03008534       0.11420349
Fe      16.65892463      15.28280724      15.34607084       2.98500000       0.12478247      -0.29285822       0.31487601
Fe       7.96903225       9.19563470      17.02722288       2.85400000      -0.06622599       0.16659365       0.42879409
Fe      12.91425136       7.12913585      11.98891723       2.11700000       0.40423989       0.12066525       0.20729642
Fe       6.63538718       8.24386423       8.37595296       2.91100000      -0.02173881      -0.11280060      -0.06678432
Fe      12.01433731      13.41439097      15.15729921       2.38000000       0.02413461       0.34406933       0.24080931
Fe      10.71142922       9.79481330      17.65969876       2.62100000      -0.22005691      -0.18409562      -0.09752636
Fe       8.41717254      17.45114726      12.85338880       2.77500000       0.02531030       0.21716441       0.12412411
Fe      10.88212439      14.15194163      12.93048912       2.45000000       0.19230586       0.19961788      -0.05672182
Fe       9.05533278      13.36200353      16.08415709       2.31100000      -0.34232509      -0.29946242      -0.29922188
Fe       5.08816060      12.56114696      15.01340701       2.90900000      -0.17691524       0.00373634       0.10201752
Fe      13.47911092       5.00000000      11.29697729       2.88900000      -0.06941654      -0.42598565       0.29024464
Fe      13.82835545      13.87493673       7.93369652       2.34100000       0.05002677      -0.08181142      -0.08318352
Fe       7.43284574      12.53870703      14.48878678       2.26000000       0.05889605       0.38551754       0.09612264
Fe      15.75990411      14.92270194      11.48187079       2.22000000      -0.14241612      -0.58112902       0.30534437
Fe      11.10943775      11.53115607      16.11874309       2.49800000       0.11456808       0.24001606       0.31994101
Fe      12.53402401      15.42347191      16.90736210       2.68000000      -0.02950957       0.14475323      -0.05400638
Fe      15.61404743      12.56247930      11.80186926       2.31000000      -0.35542960       0.20816874       0.34541555
Fe      10.24819410      11.60259486       9.26617687       2.39800000       0.20616598      -0.10914683      -0.14678862
Fe      14.34245162      14.99874861       5.80931305       2.83400000      -0.22667575       0.15068315      -0.11154865
Fe      11.07089881       5.68508523      12.46417668       2.83900000      -0.14729667      -0.52905200      -0.50230686
Fe       8.83509413      10.82815462      15.62422649       2.38500000       0.00787205       0.36464585      -0.47516474
Fe       6.92059055      16.54686362      14.66743158       2.84300000      -0.08124803       0.20635002      -0.08898167
Fe       9.89816565      10.72078550       7.02703324       2.42700000       0.13589883       0.40250597       0.54810450
Fe      13.86054214      11.77939154      15.43869699       2.40300000      -0.31797731       0.75165831       0.24232340
Fe       9.82914102      12.47762775      14.10995821       2.09000000      -0.42867741      -0.26482885      -0.26153615
Fe      13.33541241      15.38676065      12.14505489       1.98600000      -0.53445073       0.24621201       0.30381275
Fe      10.83840976       6.55423045       7.73810300       2.80600000       0.01362759      -0.28476301      -0.60117376
Fe      10.55899461      14.00626572      17.65032400       2.64700000       0.48149600       0.05994846       0.01476285
Fe      14.39463092      16.87355278      15.71914776       2.88700000       0.28980588      -0.04226259       0.39755963
Fe      15.11940680       6.33425283      12.47678469       2.91100000       0.48007132       0.07349392      -0.04595356
Fe       9.75058613       7.58034181      17.66285554       2.83600000       0.14930275      -0.28210194       0.02478696
Fe       6.93278155      11.92468438      16.86330984       2.81100000      -0.15596175       0.09569797       0.28615191
Fe      11.95785979      12.87489369      11.25611050       2.23800000      -0.08484304       0.45103899      -0.36324960
Fe      17.24058413      16.59925758      12.43398805       2.83100000       0.38078458      -0.00470227       0.05052974
Fe      13.88481044      15.96937736       9.74837905       2.46000000      -0.10800103      -0.17893942      -0.27229219
Fe      18.04854465      15.05649875      10.47720013       2.87100000       0.06829169      -0.29531650       0.01622377
Fe       8.03327622       8.86992195      14.55655468       2.22800000      -0.08436915       0.03981966      -0.25896692
Fe       8.39590197       7.72480630       9.89389692       2.26000000       0.10216521       0.09044064       0.03381387
Fe      15.68998801       7.90854987       7.88760517       2.87000000       0.09732212       0.00187464      -0.24104880
Fe      11.26291236       8.59078214       6.39681459       2.75800000      -0.02289582      -0.11995216       0.15801242
Fe      12.78654460      15.50998116      14.40144936       2.19100000      -0.15380634      -0.65832679      -0.33342030
Fe      12.80366069       8.71341688      10.17855560       2.33900000      -0.15779946       0.34450839       0.28286168
Fe      13.18532920       5.69752502      13.88470248       2.92600000       0.04672065      -0.01768332       0.17413026
Fe      13.00498086      10.57124895      17.44226790       2.78100000       0.09965378      -0.00500384       0.34210316
Fe       7.39285369      10.17004987       6.52637001       2.70400000      -0.16997083      -0.02256178      -0.11821946
Fe      14.69094501       9.57220569      16.00557208       2.72900000       0.13834378      -0.66987419      -0.06291733
Fe       6.35553466       7.30163661      11.07773744       2.93700000      -0.25060159       0.20443165       0.19300303
Fe      11.85993744      17.43091096      15.58763690       2.72700000       0.14540122       0.52103672      -0.00231744
Fe       6.72345218       9.67421864      10.73715486       2.49400000      -0.20645519      -0.31204691       0.21308523
Fe      13.90101936      10.96730486      11.33286636       2.43100000      -0.41525858       0.81149062      -0.56165972
Fe       9.36633370      10.03595553       5.00000000       2.89900000       0.16495972       0.00290645      -0.24084418
Fe      10.27098027       9.81434392      13.46458516       2.65500000      -0.18962362      -0.16144770      -0.37852445
Fe      16.55691130       8.18013366      10.19964122       2.84200000       0.28621360      -0.04222025       0.07831464
Fe      12.14716581       6.35974087       9.83605205       2.44700000      -0.30219558       0.04842017      -0.00250981
Fe      13.35665976      17.65680132      13.64101130       2.45700000       0.04503724       0.10503547      -0.24258198
Fe      13.29593966      12.85296568       5.51765223       2.75000000       0.24324652       0.17418856      -0.27777705
Fe      17.67514483      12.59292600      10.74545596       2.77000000       0.06433067       0.09564482      -0.07719291
Fe      16.45656551      16.71724148       9.86046446       2.66600000       0.13186937       0.25337703      -0.23923197
Fe      10.91758536      16.61810313      13.19676015       2.45600000      -0.08858413      -0.11095975      -0.21978619
Fe       8.43030998       6.23282359       8.11500856       2.86900000      -0.20867661       0.14325029      -0.09258761
Fe       8.37758918       6.12346042      11.80425007       2.76300000       0.46241393      -0.71819077      -0.02582309
Fe      11.70719895      14.42497285       8.83579514       2.62500000       0.33596155      -0.02527925       0.45448054
Fe       5.75121600      13.15626049       8.92938331       2.71500000      -0.13574071      -0.38360453      -0.11548058
Fe      14.80878008       9.59285496       9.11933238       2.59100000      -0.38362577       0.34169607       0.30614137
Fe      13.01337997      13.02108838      17.41013031       2.64900000      -0.23724018      -0.07437698      -0.00152943
Fe      11.24274971      18.86935975      13.19682024       2.94700000      -0.04356519       0.03968177       0.11056823
Fe       9.10295061      11.64869059      17.89850438       2.68700000       0.24156572       0.10250026       0.22815218
Fe       8.32485096       9.93055091       8.80866566       2.14900000      -0.00489690       0.21375977      -0.01434593
Fe      12.15764353      10.70145036       5.66283145       2.70100000      -0.04947394      -0.24799840      -0.16234627
Fe      16.46097845      10.95628640      15.27515743       2.75500000       0.32896418       0.05249812      -0.22375889
Fe       9.93302810       5.82490302       9.95876783       2.73200000      -0.03192448      -0.18793534       0.34710444
Fe      14.76114006       8.64168469      11.75911392       2.27500000       0.61231576       0.19351917      -0.21799645
Fe      12.64187507       9.37362871      12.71196106       2.15700000      -0.34833360      -0.16550858      -0.59704273
Fe       6.82365561      15.79701094      11.85977967       2.66500000      -0.15441835      -0.05910306       0.37478870
Fe       6.02761909      10.63989627       8.51974718       2.59100000      -0.19441721       0.35388669       0.20814246
Fe       7.93448733      17.12441653      10.19032040       2.67800000      -0.58312257       0.03536218       0.06132162
Fe       5.00000000      11.42092230      10.56629363       2.86700000      -0.16789988      -0.06450145       0.02333299
Fe      16.38437106      10.33895832      11.35574424       2.40500000      -0.17618360       0.01086003      -0.65553999
Fe      15.23058677      15.57095325      13.73730836       2.34000000      -0.60617591       0.27429762      -0.61228314
Fe      10.55474008      15.26189136      15.35302074       2.41100000       0.02678176      -0.16061953       0.16032699
Fe       8.99369321      14.80692097       5.64146419       2.84800000       0.05876269      -0.02794502      -0.25064244
Fe       9.52401845      17.42954769      15.03345311       2.79900000      -0.40980880       0.23042365       0.19868537
Fe      17.52570590      14.13173659      12.95240157       2.86100000      -0.01770337      -0.05740383      -0.10374241
Fe      15.78630087      17.96152434      13.85824621       2.92200000       0.19256421       0.09385505      -0.02848570
Fe      14.74828601      10.60082128      13.56671887       2.58500000       0.04615640      -0.05573430      -0.17522698
Fe       9.30731972       9.84483494      10.85116260       1.81900000      -0.07874499       0.56671625       0.19887961
Fe      16.49751765       8.95138252      13.42319025       2.94000000      -0.33284712       0.19684872       0.27264145
Fe      11.53738979      10.47717509      10.90985001       1.92600000      -0.26073312      -0.47717217       0.39637032
Fe       9.17213537      15.51985590      11.70055146       2.32600000      -0.10316179      -0.08625031      -0.31580908
Fe      11.73552956      17.27899282       9.08838212       2.61500000       0.14753919       0.07973840      -0.13525239
Fe      14.37458436      18.18657435       9.56467630       2.98200000       0.08544618       0.32248681       0.09293450
Fe       8.54772680      15.05104638      14.07054059       2.57800000       0.09071320      -0.40434461      -0.30367657
Fe      14.16611130      11.52872157       7.23541195       2.26900000      -0.18224398      -0.59025021       0.02997899
Fe       5.87369516      12.10422512       6.58748364       2.87900000       0.00137543       0.00778161       0.13342562
Fe      13.13658671       7.62665227       8.01669085       2.61100000      -0.25933839       0.20434635      -0.11085275
Fe      13.96891421       9.26949906       6.53525079       2.78800000       0.37149476      -0.22028750      -0.08883190
Fe      11.69896851      14.49546753       6.23842243       2.59200000       0.04467167       0.27924660      -0.38848274
Fe       9.45847432      18.12228480       8.61080330       2.87100000       0.10045040       0.20141620      -0.03949710
Fe       8.44025507      15.75320266      16.52890222       2.68700000       0.06807484      -0.01520303       0.33434899
Fe       6.09163839      14.38804858      13.67759134       2.64000000      -0.51484725      -0.14677254       0.00040919
Fe      13.92467241      13.70061611      10.40106080       1.93200000      -0.26229612      -0.59253467       0.45950450
Fe       6.00898945       9.14745525      13.04221130       2.83000000      -0.51147493      -0.25321960       0.12716271
Fe       8.28030905       8.42863986      12.25478133       2.21900000      -0.36939796      -0.24830995       0.24837175
Fe       5.68579377      13.70893828      11.33183880       2.75700000       0.08677130      -0.03035552      -0.66905759
Fe      10.38841108      16.31152041       7.14644271       2.71800000       0.41296968      -0.15290750      -0.27441203
Fe      16.56379584      18.66812909      11.35681961       2.88500000      -0.16357740       0.09025112       0.06310914
Fe       6.64227650      14.19213767      16.05053106       2.71700000       0.07954034       0.59252841      -0.03555532
Fe      11.74830542       7.59065150      14.06716532       2.27900000      -0.20328939      -0.20869611       0.00791174
Fe      14.20031036       8.02287069      14.16890985       2.67700000      -0.04949090       0.08138907       0.01770162
Fe       9.81083608      13.63471593      10.34224367       2.22200000      -0.01998425      -0.00966641       0.30516068
Fe       6.00304145       8.07400892      15.55997041       2.89200000      -0.14877666       0.12472969       0.07094126
Fe      12.44772794       9.78095389      15.09223098       2.39300000       0.20122453       0.12714158      -0.11909042
Fe       9.57706428      13.76969942       7.57730886       2.60300000       0.08153965      -0.06715398       0.42499255
Fe      15.51664268      11.93639306       9.32269410       2.49900000      -0.13328601       0.24690754       0.09600900
Fe      10.20317077       8.73157290      15.61096063       2.38400000      -0.14688331      -0.28439488       0.50207679
Fe      10.49322036      16.58184744      17.44300905       2.87300000      -0.01712555       0.09632782      -0.03318525
Fe      17.67369991      15.18326280       7.96904586       2.90200000      -0.17558864      -0.10412524       0.19822426
Fe      14.54154944       6.90264218       9.96731644       2.71600000      -0.02745571      -0.04908712      -0.10299057
Fe      17.69021236      12.67100693       8.33453654       2.82400000       0.08897119      -0.10474154       0.13592462
Fe       7.95237778      12.15300787       8.13276840       2.42400000      -0.22691749       0.34356500       0.15829085
Fe       8.02453808      13.86484555      18.12158583       2.90100000       0.00433875       0.08803932       0.33978088
Fe       9.80892682      11.84417273      11.87893954       2.00900000       0.63092328       0.40101322       0.07828797
Fe       6.27803136      10.43374336      15.10025113       2.53400000       0.27030899      -0.15168525      -0.13988656
Fe       7.03641836      14.17636874       7.09832866       2.69000000       0.07924528       0.34184208       0.15986430
Fe      15.85244727      13.38328943       6.91512536       2.77800000       0.33687582      -0.06761789      -0.30058928
Fe      16.26290492      10.51731582       7.23623639       2.85300000       0.10159578       0.02975566      -0.15349527
Fe       7.96808377      10.75214608      12.98326341       2.39500000       0.57742667       0.12278079      -0.23983802
Fe      10.69804254       6.29047169      15.79440597       2.88400000      -0.15444810      -0.16989782      -0.07624310
Fe       8.16521735       6.96770372      15.95627411       2.78700000       0.19121938      -0.43446349      -0.00126042
Fe      13.00039378      16.10429351       7.44477043       2.57900000      -0.26562956       0.62595208      -0.35099499
Fe       7.66337262      14.44790202       9.72814451       2.47700000       0.57161433      -0.36846548       0.14694336
Fe      12.02655733      11.59634954      13.43416712       2.34900000       0.00501573      -0.41730934      -0.28144611
Fe      13.01788066      11.86334399       9.31925157       2.07100000      -0.51653125      -0.27553993       0.34041617
Fe      10.12548311      17.80227212      11.03659754       2.69900000      -0.04398716       0.12845584      -0.10554694
Fe      13.62384841      13.24787889      13.15361735       2.42700000       0.39603289       0.28449439       0.09549189
Fe      15.55295415      12.60381117      16.83553002       2.93500000      -0.25556968      -0.10447714      -0.12359207
Fe       7.97728011      13.43339285      12.29505856       2.47600000       0.41151581      -0.01567753      -0.27848277
Fe      15.93961466      14.29648034       9.23081660       2.26600000       0.23491428      -0.24570323       0.40371245
164
Lattice="24.01604034 0.0 0.0 0.0 23.858626010000002 0.0 0.0 0.0 24.233053059999996" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="2.6658407579289287 0.41834325199209804 -0.4194565527390838 0.41834325199209804 5.943018216958789 5.660305172761018 -0.4194565527390838 5.660305172761018 7.87947339528074" energy=-1219.98706463 stress="-0.00019199027498379535 -3.012851977324272e-05 3.0208698199473815e-05 -3.012851977324272e-05 -0.00042800819903213513 -0.0004076475848673175 3.0208698199473815e-05 -0.0004076475848673175 -0.0005674691030917832" free_energy=-1220.44623341 "energy_our GAP"=-1225.7630651174882 "binding_energy_our GAP"=-3.9933937930697176 "energy_GAP Dragoni"=-567455.6762041867 "binding_energy_GAP Dragoni"=0.6911591880302694 "energy_EAM Mendelev"=-578.9681859953072 "binding_energy_EAM Mendelev"=-3.530293817044556 energy_Finnis-Sinclair=-598.374192345383 binding_energy_Finnis-Sinclair=-3.6486231240572136 pbc="T T T"
Fe      11.19739931      14.90637304       7.17306051       2.41500000      -0.22927226      -0.16956117       0.04039779
Fe       8.65587372      12.96745050      10.71491848       1.99400000      -0.13155147      -0.94827466      -0.44864280
Fe      10.30581797      14.19573217      12.20953517       2.42700000      -0.34746634      -0.10223727      -0.21821880
Fe      16.48828242      11.47449864       8.87736871       2.45700000      -0.16949672       0.01378200      -0.00733434
Fe      16.47376737      10.31558163      12.76314630       2.27000000      -0.00717175      -0.22956536       0.17580110
Fe      15.18067314      10.15633723      18.09881289       2.79900000       0.27766328      -0.11049431      -0.21768339
Fe      12.18676748       9.20584297      18.30789325       2.97400000      -0.00818250       0.24369004      -0.07126905
Fe      14.05049652      10.67705890      12.92844068       2.21700000      -0.11338363       0.05094944      -0.44930646
Fe      14.93473759      14.82482688      13.81319866       2.57400000      -0.52937573      -0.49984281       0.21195731
Fe      16.04051055      12.42871771      13.90832575       2.49900000      -0.24036446       0.17412784      -0.26970653
Fe       8.69442667       9.85217792      13.29919476       2.07500000      -0.08444346       0.36690436       0.05344653
Fe      10.02496503      18.01626501      12.14484358       2.65700000       0.02127731       0.00412275      -0.13277327
Fe      12.20273502      14.22214176      14.05208228       2.16800000       0.67379322      -0.06849930      -0.50550908
Fe       9.21747490      16.03666614      15.64589745       2.78300000       0.05204589       0.19086667       0.12211658
Fe      13.50239164      11.42059843      19.23305306       2.89800000      -0.48125908      -0.36202142       0.08253024
Fe      11.54144638      10.02498261       9.68628644       1.52100000      -0.34312853       0.88371966      -0.06062326
Fe      12.17895914       6.35078617      14.51009619       2.86400000       0.02523473      -0.43510866      -0.03656947
Fe      13.90537215       6.05787239       8.38330353       2.78500000      -0.09866088      -0.31035248      -0.19396796
Fe      13.87444285      12.33029658      14.85580299       2.44300000       0.23545183       0.02283307      -0.08196023
Fe       7.67618930      11.83583944      14.53037805       2.47800000      -0.04881578       0.28323787      -0.12861292
Fe      10.15146063       7.56086634      16.41942160       3.00000000       0.02804770       0.51089497      -0.26589167
Fe      12.33576948      14.15441929      17.99164003       2.85200000      -0.23902025       0.16874875       0.18916679
Fe      14.03337765      13.05290899      12.43845707       2.36200000       0.12003581       0.35992698      -0.12462472
Fe      13.16211412      11.25500095      10.91616890       1.95100000      -0.45797826       0.23922584      -0.16902322
Fe      11.48823116      15.40121502      16.00337303       2.27400000      -0.52426895      -0.43352359      -0.15812893
Fe      14.51505945      14.72005864      10.73399813       2.09100000      -0.01298247      -0.66260404       0.40012231
Fe       5.00000000      10.00237298      12.31296305       2.83300000       0.05718661       0.25637751       0.11317070
Fe      14.58893423       5.17250955      10.58257184       2.89900000       0.13377021      -0.21168906      -0.05535058
Fe      16.40307567      13.94349877       9.55297581       2.28400000       0.00060703      -0.04705068      -0.12457643
Fe      11.78637781      10.40843344       7.39317830       2.20800000       0.13515495      -0.08075350       0.02178866
Fe       9.50240913      18.11245011      14.44725940       2.84000000      -0.19584819       0.08776536      -0.09331970
Fe       6.30562220      13.62116969      10.81627977       2.68700000       0.06952659       0.08426892       0.03364928
Fe      10.10279045      11.23516537      14.59665763       1.83500000       0.10619008      -0.49595647      -0.40082920
Fe      11.96165408      18.85043296      13.98024824       2.86300000      -0.05551254       0.14952526       0.11670945
Fe       7.58224359      11.78966298       6.94306751       2.86200000      -0.07884383       0.09389926       0.28400894
Fe      16.61937062       8.70820500      16.27381439       2.78500000       0.33225433       0.04114382       0.16846864
Fe      11.17829239      16.87533168       8.54882231       2.53500000      -0.28625863       0.23946180       0.21508775
Fe       9.85684674       5.87413258      10.96487540       2.84300000       0.15288627      -0.15771063      -0.35345524
Fe       7.83312596       6.21858218      12.19223907       2.85500000      -0.27564298      -0.01793198       0.08642423
Fe      13.34695694      16.66789763      14.42362587       2.65800000      -0.01870289      -0.28429694      -0.48319367
Fe      14.31650059      12.64735076       9.29490834       2.62100000      -0.14971013       0.45754939       0.12671661
Fe      12.61467328      17.74788553      12.08546339       2.24800000      -0.23038542       0.23669388       0.11416691
Fe       8.91533870      15.82459755       8.29797386       2.79000000       0.02156469       0.07088751      -0.08022484
Fe       9.04465883      17.67902166       9.87727586       2.83300000       0.24815451      -0.01693809       0.06427595
Fe       6.54859080      16.07760253       9.86442871       2.91600000      -0.01982235       0.08631216      -0.20356423
Fe       9.33830152      11.97073969      12.64760479       1.46300000       0.68589282      -0.23342396      -0.47729466
Fe      12.20584150      13.48947771      10.89717915       1.17700000       0.07418259       0.38030986       0.28124421
Fe      11.42404781      17.76214082      15.92915785       2.81400000      -0.09649672      -0.06227311       0.10893879
Fe      12.39068167       6.23422796      10.29198191       2.60800000       0.33908355       0.19520823       0.02356913
Fe      16.25245931      12.65709749      18.21245476       2.96300000      -0.17938870      -0.15724539      -0.22706465
Fe      15.04537613       8.42266448      12.47315880       2.16700000       0.26692611      -0.15552047       0.51148455
Fe      14.79216973      14.75967064      18.05995495       2.88100000       0.09567994       0.23048021       0.23481445
Fe      17.06054841      15.38773084       7.73004439       2.86500000       0.26723270       0.16629117       0.06736379
Fe      18.34751711      15.23366948      10.01753507       2.84500000       0.15597205       0.06996937       0.00905806
Fe      14.58636739       7.97074632      17.02843894       2.84600000      -0.40354480       0.22418055       0.25381567
Fe      10.69585144      11.83321141      10.74089874       0.09900000       0.28293242       0.62191329       0.23618048
Fe      15.11896440       7.94595554       7.53389479       2.75400000      -0.10882653      -0.05592750       0.13103365
Fe      17.21865176       8.29678828      11.34167005       2.67100000      -0.20796262      -0.11766394      -0.23271997
Fe       8.89924675      10.06065579      10.58800659       2.69600000       0.18042130       0.02958410      -0.10226759
Fe       9.51499521      10.13312398      18.19658938       2.87200000      -0.17952757      -0.38156708       0.20527319
Fe      14.87462953      16.69727070      12.03884069       2.38100000      -0.01853879       0.16443463       0.21291393
Fe       9.07635928      11.88960987      16.58494692       2.62000000       0.12205494       0.09715757       0.33763738
Fe      12.99272995       8.75585759      11.10564714       2.33200000       0.29403940       0.33467774      -0.24675206
Fe       7.48746404      14.25542717      15.16228835       2.91900000       0.19022854      -0.27207727      -0.00510003
Fe      15.95237072      11.40952969      16.21403024       2.45700000       0.13036985      -0.10276529       0.33378827
Fe      16.54602419       6.47325345       9.35189721       2.93500000       0.06309639      -0.01277058       0.13880083
Fe      15.26878487       9.97904497      10.68739070       2.27100000       0.36301667       0.68842894       0.12192427
Fe       8.63426576       8.76531825       5.91696952       2.81400000      -0.07910125      -0.03553322      -0.14080164
Fe      10.66662296       7.95348484      10.11165359       2.23100000      -0.08509722      -0.03230592      -0.08580248
Fe      15.40044921      16.24979668      16.06590764       2.75700000       0.55642924       0.00928809      -0.11962633
Fe      10.24602860      14.15712032       9.34009523       2.49600000      -0.17515365      -0.29192623       0.31648500
Fe       6.33236958      15.57333592      12.27739935       2.90200000       0.02694546      -0.15683237       0.16267557
Fe       9.92569688       9.07019451       8.18356404       2.24100000      -0.00851934      -0.36786401       0.09607233
Fe      14.51202478      18.77337652      13.27018416       2.80600000      -0.14309313      -0.00169477      -0.06898742
Fe       8.68108888      15.84316863      13.27845223       2.56200000      -0.24325697       0.59716746      -0.17062245
Fe       8.79121659       7.13058389       7.59791633       2.85200000      -0.03704289       0.06882299       0.04695890
Fe      11.75541009      12.24186936      13.03672002       2.08700000       0.10028741      -0.34346566      -0.27115987
Fe      10.55936900       8.51351336      14.36176204       2.53500000      -0.05987990       0.16077404      -0.14165840
Fe      15.01806941      15.22814240       6.03960210       2.89300000      -0.00250424      -0.04709628      -0.45876480
Fe      10.89785108      16.12776291      10.86590712       2.56600000       0.17667666       0.43799457      -0.29643118
Fe      12.63216945       8.20988491       8.41696954       2.51700000      -0.28852948      -0.33085337       0.46443990
Fe       7.69335308       9.58343531       7.96681465       2.66400000      -0.04016972       0.01265299       0.18629466
Fe      15.96174851      10.23273517       6.93100841       2.87700000      -0.23265425      -0.17739102      -0.18690394
Fe      14.96215647       9.63650382      14.94962368       2.58300000      -0.34002999       0.12056842      -0.54977738
Fe       6.47670791       9.82057622      14.23839544       2.81300000      -0.42496386       0.07708125       0.19421728
Fe      18.10248889      13.18260090       8.13686089       2.89900000       0.30231739       0.09187986      -0.24083601
Fe      16.44325523      18.48945410      11.71509849       2.84700000       0.22839280       0.01023156       0.12782134
Fe      14.00774365      12.57142092      17.37615974       2.25400000       0.10660292       0.28999783      -0.07253697
Fe      14.15981514      18.36892056      15.68530112       2.86700000      -0.03451193       0.24058942       0.12624074
Fe      11.00621842       8.39907403       6.18705829       2.70800000       0.06676181      -0.13793787      -0.03946131
Fe      14.01817429      12.97302530       5.05504562       2.91700000      -0.10267077       0.19876996       0.03823496
Fe      17.65710301      10.36834092      14.79328147       2.59800000      -0.09570474       0.20071255       0.21903648
Fe      16.15087098       6.30892192      12.14734976       2.89900000       0.01812790      -0.30817933      -0.17439438
Fe       7.07751407      11.20776779      11.95708104       2.49400000      -0.06015042       0.17461195       0.01643178
Fe      17.83454793      10.58149270      10.68857013       2.64500000       0.23137236      -0.15589017       0.35392061
Fe      15.80207114      13.17883315       7.13726078       2.75900000      -0.01315253      -0.08943529       0.07631067
Fe      13.30115643      10.43934873      16.71037842       2.40200000       0.23589897       0.02657745       0.11414332
Fe      16.17814096      17.00829699      13.95005604       2.76200000      -0.07384948       0.25952891       0.13223724
Fe       5.59599119      12.49330683      13.21692064       2.96200000       0.18054161      -0.25988994      -0.29817643
Fe       8.53686775       9.61861199      15.77618428       2.74900000      -0.22891871      -0.02849360       0.18596617
Fe      18.16412966      12.17031781      12.91970612       2.64100000      -0.03289883       0.34019776      -0.15906781
Fe      11.54589679      18.59065070      10.20842925       2.78100000      -0.28813170       0.34735193      -0.11407219
Fe      18.79509253       9.67623105      12.77080176       2.88300000       0.08707502      -0.02673816      -0.16039433
Fe      11.97080876      12.38465798       8.68632841       2.42800000       0.36773789       0.12475166      -0.02265406
Fe      12.58110678      14.90705826       5.24802942       2.89700000       0.18672839      -0.04371104      -0.21926530
Fe      15.97230836      12.21203462      11.28246289       2.43100000      -0.27100836      -0.11188926       0.19898912
Fe       7.60602691      17.58058407      11.82911525       2.88500000      -0.00135146      -0.19064731       0.07367946
Fe      13.17139752      16.50337021       7.11235744       2.69800000      -0.18112796      -0.15364957       0.31995395
Fe      12.76516692      15.44715552      12.15545087       2.03100000       0.38507998      -0.81272137      -0.04373560
Fe      14.76109346       7.57676143      10.13303538       2.46200000      -0.11224977       0.17449273      -0.12774668
Fe      15.97321520      13.85247788      16.06914057       2.48500000      -0.14700563      -0.11781640      -0.10933556
Fe      10.97352490      16.34197305      13.68686472       2.54500000       0.12264894      -0.34773868       0.08816943
Fe      17.40801152      14.73885065      14.21066120       2.74600000       0.06155539      -0.04005261       0.43318844
Fe      12.92787319      18.61529475       8.23878220       2.84300000       0.20240352       0.21036344      -0.00069806
Fe      13.26275166      16.52154619      17.17045044       2.79300000       0.01763929       0.25312945       0.19881128
Fe      16.57262147      14.46152108      11.99360001       2.51400000       0.22923465      -0.12275457      -0.25861727
Fe      17.77009056      16.49303847      12.05966609       2.76100000       0.11816633       0.15856094       0.35027298
Fe       9.95261719      13.97497570      17.16588784       2.83600000       0.02760005       0.15698435       0.15849605
Fe      13.40979491      13.85883668       7.25779865       2.25300000      -0.09411510      -0.04070279      -0.13783643
Fe      14.12749867      10.04384309       8.71086680       2.54600000      -0.22818262       0.12275651      -0.11043083
Fe      14.80181818       7.16524236      14.62075934       2.82900000       0.21540973      -0.35126042       0.54368501
Fe      13.90860519      11.51238638       6.82026966       2.36600000      -0.06822706       0.00565672       0.19233624
Fe      18.33171623      12.89927543      10.58140284       2.66000000       0.03322026       0.03379588      -0.15157947
Fe       8.13236078       7.80356201       9.93431465       2.71000000       0.11000715      -0.18557880      -0.08095273
Fe       9.73206732      13.72383193      14.63129829       2.60700000       0.17803232       0.39906827       0.19386144
Fe      11.09176019       6.46218114       8.10856420       2.84500000       0.24168986       0.09815590      -0.14370301
Fe      11.68761185       5.00000000      12.35252254       2.90900000       0.02529327      -0.29872959       0.18172636
Fe      16.99394352       8.14249908      13.86480004       2.73800000       0.07052924      -0.04746086       0.27216134
Fe      11.67292364      12.61240312      15.94219451       2.58300000       0.30447864       0.17661149      -0.15809828
Fe      14.81915848      15.35069080       8.45347712       2.19100000       0.26461407      -0.26901386      -0.49743512
Fe      16.72563151       8.96654835       9.07622442       2.65200000      -0.26504717      -0.05957624      -0.79164079
Fe       7.21844692      11.52811756       9.39385383       2.40300000      -0.41244456       0.34064618      -0.16269422
Fe      11.58238604      12.61864836       6.20722479       2.66200000       0.10045543       0.02261484      -0.40256667
Fe       9.34077253      13.45378043       6.98344389       2.69600000      -0.07454654      -0.26044305      -0.16420423
Fe       5.10613001      11.55363222      10.51690075       2.83000000      -0.20872919       0.09884096       0.08582971
Fe      12.56607514      14.93667874       9.21315426       1.95300000      -0.00778420      -0.61115458       0.07044738
Fe      13.05063887       8.49287684      13.63365887       2.06100000      -0.43794090       0.37110823      -0.25643155
Fe      13.53992078       9.18247631       6.21387119       2.63100000       0.32495504      -0.01963031      -0.10335006
Fe       8.09177247       7.71198186      14.28949980       2.82800000      -0.03194957      -0.19934636       0.16041379
Fe       6.95096779       8.55288391      12.18206894       2.54900000       0.12947707      -0.01131284      -0.43752697
Fe       9.68013671      10.84034805       6.18708470       2.66400000       0.17268452      -0.08200777       0.01529261
Fe       6.27266955       9.43906748      10.08476871       2.80300000      -0.10783681      -0.05594738      -0.01409398
Fe      12.58384773       8.21357631      15.89915903       2.38200000       0.24365080       0.28330405       0.31049743
Fe       8.44880742      15.42097067      10.80124243       2.45900000       0.42624155      -0.35543853       0.40530135
Fe      16.26056185      16.56515761      10.06721889       2.60300000      -0.10390934       0.02310050       0.04068742
Fe      12.87986488       6.89523668       6.34777529       2.85100000       0.21566465      -0.33055833       0.03272825
Fe      18.03431527      12.68940803      15.38894639       2.90700000       0.08153059       0.02662501       0.03646409
Fe      13.72027860       6.40794142      12.43408664       2.50600000      -0.16947078       0.01344671      -0.25731998
Fe      14.43828665      18.85862601      10.49733911       2.85300000       0.21369080       0.35240419       0.24312069
Fe       7.69399671      13.69054175      12.85065452       2.22500000      -0.24707131       0.26989570      -0.00868933
Fe       9.85184972       6.14686029      13.64817253       2.78300000      -0.18891783      -0.40168649      -0.01068732
Fe      13.66877693      14.51586674      15.88058561       2.27800000      -0.27722358      -0.19815505       0.35973096
Fe      11.12939693       9.88856567      12.26902635       2.65900000      -0.29989843       0.08467794       0.19597776
Fe      11.31229373      11.74586832      18.10625099       2.72500000       0.36526493       0.28565858       0.16202497
Fe      15.23502960      17.70175798       8.20334403       2.91300000      -0.13758947       0.07579880       0.08822805
Fe       9.31606651       8.03627141      12.06017693       2.17600000      -0.43175159       0.07324245       0.38490356
Fe      13.50896435      16.95395181       9.88718742       2.39400000      -0.59089175      -0.63237386      -0.11860512
Fe       7.65105987      13.81345566       8.71180462       2.68500000       0.15562428      -0.00164047       0.04535258
Fe      11.95795321      10.53979641       5.00000000       2.90400000      -0.01961438       0.22268935       0.27284002
Fe      11.47018286       7.37133174      12.33305153       2.20100000       0.19987197      -0.48397657      -0.28681829
Fe       9.58844299      11.58871990       8.53183179       2.56500000      -0.09070614       0.41727784       0.23153676
Fe      12.29621770      10.48691901      14.55240638       1.95700000       0.26441949      -0.41814374      -0.02164995
Fe      10.87465903       9.96371151      16.41510448       2.12100000       0.11154132      -0.01760949       0.59951316
Fe      19.01604034      14.40081853      12.41491563       2.86100000       0.18186642       0.19989395      -0.15815387
165
Lattice="25.020774280000005 0.0 0.0 0.0 23.63804115 0.0 0.0 0.0 25.099422990000004" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="14.198962531227336 -3.6566310849609636 -1.5829099454397473 -3.6566310849609636 15.455205765168964 -1.8788663635009364 -1.5829099454397473 -1.8788663635009364 16.2338853051727" energy=-1227.48971054 stress="-0.00035913452520153016 9.248721275561382e-05 4.003655974456222e-05 9.248721275561382e-05 -0.00039090869999543063 4.752218888450779e-05 4.003655974456222e-05 4.752218888450779e-05 -0.00041060385069875563" free_energy=-1227.96955861 "energy_our GAP"=-1233.3712132904247 "binding_energy_our GAP"=-3.99420581211052 "energy_GAP Dragoni"=-570915.5394024166 "binding_energy_GAP Dragoni"=0.6925676024611676 "energy_EAM Mendelev"=-582.6386774531694 "binding_energy_EAM Mendelev"=-3.5311434997161784 energy_Finnis-Sinclair=-601.777239358321 binding_energy_Finnis-Sinclair=-3.6471347839898245 pbc="T T T"
Fe      14.53282615      10.58334931      10.52630910       2.37500000      -0.32516464      -0.08010104      -0.03112215
Fe       8.58499571      12.86027200      13.60052162       2.15200000       0.09168114       0.44325839      -0.06879873
Fe      16.96137943      13.11102177       8.27129404       2.58600000      -0.08050542       0.38177529       0.21230459
Fe      10.60989308      11.97016477       8.16413352       2.28900000      -0.44330108      -0.07457043       0.09892786
Fe      15.39714965      12.45051928      11.90757263       1.79200000      -0.47341561      -0.35213771       0.34244277
Fe      12.58322616      18.36841002      13.49740054       2.94500000       0.07023317       0.09225924       0.08852968
Fe       9.48941114       7.68754705      16.13006425       2.65000000      -0.08453039      -0.13750350       0.12462768
Fe       8.36131053      11.21623574      15.15589350       2.26200000      -0.43416063      -0.03786085       0.31887160
Fe      11.64937970      17.91644904       9.89316271       2.94300000      -0.16844243       0.02744241       0.15034229
Fe       8.37946024       7.79751978      10.01374765       2.81500000       0.04149177      -0.58492799      -0.23321972
Fe       7.20542596      10.82820377      12.90161134       2.48100000       0.43452721      -0.05340577       0.20502427
Fe      10.52454705      14.30982963      16.76801412       2.51600000      -0.02481212      -0.17006742       0.42438697
Fe      12.94405182      13.97412268       5.64543558       2.97800000      -0.03380686       0.05874971       0.29422641
Fe      18.67469084      10.40098646      10.74599633       2.76500000       0.51084301       0.33161198      -0.02794058
Fe      15.07157296      15.16863520      15.06953958       2.53400000       0.24000564      -0.16207077      -0.40756013
Fe       9.90102227      13.83320678       9.76603914       2.47300000      -0.32835384       0.05917375       0.02371401
Fe      11.61967468      15.63518255       9.59269381       2.33500000      -0.12522236       0.53121978      -0.20592734
Fe      11.13625815      10.12262441       6.74207768       2.45200000       0.21048635      -0.07039819      -0.06641838
Fe       5.00000000      11.10204947      12.97048314       2.91500000      -0.02303206       0.06852707      -0.34157645
Fe      16.83544547      16.02897784      13.15314747       2.42400000      -0.13814592       0.12949020      -0.20733118
Fe      16.88622074       9.25628610       9.33535196       2.63600000      -0.05714747       0.09597256      -0.01522860
Fe      12.90489170      12.24632570       7.15241473       2.54900000       0.11483457       0.07644972       0.17135058
Fe      15.38788935      11.14338334       8.05020123       2.52600000       0.05992944      -0.47680226      -0.42665039
Fe      14.36009437       8.17451111      16.52661686       2.48500000      -0.02657007       0.23330385      -0.26100835
Fe       6.57526225      13.46165914      12.24749221       2.69200000      -0.20889452      -0.06764290      -0.24529483
Fe      10.36823565      11.40612033      10.43550124       1.88800000       0.69765591      -0.63828842       0.21133625
Fe      13.50120025       6.65247330       9.66275124       2.52700000      -0.23295027       0.18626506       0.09819545
Fe      12.27130773      13.67283381      13.95037434       1.93000000       0.42707277       0.35636296       0.11477453
Fe       5.88739198       8.78778855      13.41548465       2.83200000      -0.17546367       0.04334304      -0.00811538
Fe      18.03126118      15.21265894       8.92923741       2.88100000      -0.14937728      -0.16048543      -0.04529622
Fe       8.82960971      13.45275018       7.39934702       2.87500000      -0.29506074       0.14886018      -0.16346240
Fe      18.68913677      14.40607115      12.49228839       2.80600000       0.08507163       0.20544289      -0.35388887
Fe      16.47773276      14.86503179      17.13956504       2.79200000       0.23336431       0.04569767       0.42219561
Fe       7.64280615      14.39230454       9.94648784       2.90100000      -0.04056707      -0.02155957      -0.14347877
Fe      12.12827146      13.08511979       9.71626552       2.43700000       0.00884921       0.05060847      -0.10509654
Fe      10.57583429      10.11174840      15.52919074       2.67800000       0.05520988      -0.02138160       0.12892687
Fe      16.65251513      11.59966509      10.09153714       2.14200000       0.42851899       0.19413832       0.13786637
Fe      16.49325226       9.77080125      11.98209145       2.59400000      -0.35156792       0.19482572       0.23668374
Fe      11.99822919       6.93027270      12.05366410       2.36900000       0.10311099       0.15376646       0.02617329
Fe      10.68331937      12.80672200      12.34005486       2.02100000       0.13205837      -0.45701098       0.17508934
Fe      18.17191506       8.21505238      11.73621554       2.81700000       0.05613613      -0.12101580      -0.02752332
Fe       9.51762480      15.73656837       8.27542518       2.87000000      -0.25878727       0.02495899      -0.01660609
Fe      13.85962686      11.81705954      18.48600811       2.48900000       0.16374659       0.05757563      -0.31707290
Fe      18.66080447      13.01992009      10.11764596       2.76400000       0.16357946       0.07734058      -0.11351295
Fe       8.40947428      10.12577073      10.83873932       2.23500000      -0.11590164       0.03784190      -0.02898080
Fe      10.87114639       6.03949317      14.44978072       2.72200000       0.13649495       0.24756887      -0.16595786
Fe      11.57298801      14.82949562      11.85794011       2.33600000       0.48011877       0.44793868      -0.20968978
Fe       6.77572155      11.97242122      16.92401708       2.89100000       0.03407148      -0.07830296       0.10829158
Fe      16.32457169      17.05626897      15.34579485       2.93000000      -0.12245626       0.08983927       0.15126721
Fe      14.41776931       8.80607666       8.96561232       2.42100000      -0.24379911       0.09758666       0.25051303
Fe      10.27443874       8.71681761      11.42210431       2.36700000       0.19765666       0.46137956      -0.20175236
Fe      20.02077428      12.36100279      12.02994787       2.88200000       0.17697181      -0.03312973       0.16816707
Fe      11.97307204       8.23117959       8.03458622       2.28000000       0.02054068      -0.09650581      -0.12334877
Fe      16.01775016       6.90898056      15.40360810       2.78900000      -0.11880814      -0.31201700       0.19315976
Fe       6.12255497      10.33666013      15.28880114       2.78500000      -0.43732419      -0.23434205      -0.02170067
Fe      16.63679914       9.17849080      16.33233736       2.69100000      -0.00328296      -0.13848743       0.11210272
Fe       6.35301235      11.54269621      10.62681359       2.80100000      -0.43324874       0.26966699      -0.05272067
Fe      13.84396934      17.10158609       9.04616797       2.68300000       0.27625823      -0.64384593       0.36526206
Fe       7.41348048       9.55647132       8.70741576       2.85500000      -0.09001156       0.06807159      -0.21414487
Fe      14.49507207      18.63804115      10.95383356       2.95900000      -0.09751904      -0.03243752      -0.00381393
Fe      12.21597574      10.73736846      11.49681059       1.28400000      -0.06270738       0.01004443       0.37309633
Fe      11.15734607      14.22299752       7.37766236       2.48400000       0.20158754      -0.04767764       0.37317539
Fe      10.20904621      13.51534937      19.00831119       2.94900000      -0.04699966      -0.03643011      -0.07993995
Fe       9.38332088      16.34636231      10.59990350       2.75900000       0.02189906       0.23865512       0.05798304
Fe      13.95634464       7.28014462       7.01020231       2.73900000       0.41037648      -0.03746274      -0.17547770
Fe      12.39503811       9.93097246      19.38964162       2.82200000       0.01409909       0.15697171       0.51172903
Fe      11.80559320      16.26123327      17.58851869       2.91600000      -0.07767788       0.20228231       0.10414414
Fe      15.01680631       9.72928315      18.37349325       2.96700000      -0.12323940      -0.10420698      -0.12422840
Fe       6.29357169      12.63573320      14.55048044       2.74300000      -0.10019678      -0.14433719       0.34446012
Fe      10.69767420       6.94666422       9.70879232       2.56500000       0.05713744       0.16044397      -0.05843788
Fe      15.29755078       8.95527597      14.27521658       2.17400000      -0.01481369       0.50307962      -0.16980074
Fe      15.91752782       9.01628929       7.01248968       2.83800000       0.19048484      -0.18086986      -0.16268726
Fe      12.65465693      12.23508707      16.00739395       2.17900000       0.43547245      -0.15222672      -0.18671362
Fe      12.25805639       8.28042875       5.57243841       2.91700000      -0.37772584       0.02953678      -0.10345711
Fe       8.85197585      10.76469684       6.93031392       2.88300000      -0.29673748      -0.06405664      -0.29200414
Fe      18.05755750      11.04435742      15.94797819       2.79800000       0.38360399       0.00195211       0.17740791
Fe      17.69197523       8.71963190      14.10730645       2.72100000       0.18658829       0.03959109       0.31341502
Fe      16.61424602      18.19131968      12.06462181       2.86500000       0.05991585       0.24659708      -0.02098865
Fe      14.43086801      14.84822472      12.70416844       2.34300000      -0.15572766      -0.27434451       0.05516987
Fe       8.85888368      16.00579667      15.98855124       2.87000000       0.17115506       0.08321049       0.19248580
Fe      13.35713324       5.93950659      15.92553356       2.83100000      -0.30474016      -0.08352686       0.07694607
Fe      16.54823715      12.95284132      15.62970165       2.16200000      -0.03362285       0.37106020       0.32161611
Fe      14.99118921      13.90553434      19.07562107       2.92200000       0.12260709       0.14371932       0.18195475
Fe      15.40930294      16.42052184      11.08112868       2.25800000       0.23572402       0.15524482      -0.38608901
Fe      12.12526560       9.11449786      13.17118317       1.25200000      -0.17830644      -0.16091904      -0.41656082
Fe      14.74943217      16.17083963       6.98223110       2.95700000      -0.38911451       0.01012571      -0.16013609
Fe      12.86925689      10.01738010      17.11148928       2.11600000      -0.30996678      -0.47573277       0.17391820
Fe       9.05801411      14.68817002      12.14253819       2.29900000      -0.27247476       0.42950620       0.06185787
Fe      13.14972021      12.84418912      11.91602202       2.11800000       0.35851985      -0.71796153      -0.00691786
Fe      14.48413479       8.94297013       5.00000000       2.88300000      -0.18942378       0.08469819       0.02022941
Fe       9.65361896       6.43957871      11.97951241       2.85800000      -0.19439577      -0.55051374       0.12039679
Fe       8.70349559      16.70622657      13.60747407       2.83700000      -0.16562413       0.54689843       0.12830859
Fe      13.65429706      17.17371636      15.69910164       2.82600000      -0.07169911       0.39425274       0.06419654
Fe      15.65436874      15.12793892       8.85532494       2.33600000       0.36683236       0.34163943      -0.20999532
Fe      15.92331585       7.64805341      10.70148095       2.40200000      -0.13984335      -0.39888948      -0.08984080
Fe      16.50308232      13.74996231      13.48700079       2.09000000       0.08754281      -0.16261698      -0.37634996
Fe      17.91773004      16.36026916      10.99349437       2.80500000      -0.09176743       0.03818088      -0.31645444
Fe      11.09847552       6.10412301      16.85887477       2.82200000       0.20767766       0.04535186       0.34813132
Fe      10.37928783      12.51868004      15.13243816       2.31600000       0.39891030      -0.09830870      -0.17078640
Fe      16.31000032      17.48511203       9.16787223       2.98400000      -0.06284732      -0.18437190       0.45347350
Fe      16.60032532      11.05852583      14.12498315       2.53800000      -0.35728046       0.30191082      -0.50051415
Fe      14.75401540      17.31618068      13.38182954       2.53800000       0.15491699       0.14097920       0.15938100
Fe      12.52517999       7.75861286      18.06867328       2.86700000       0.19975088      -0.29136398      -0.02084364
Fe      12.61555188      10.94946049       5.01541504       2.89500000       0.12377348      -0.01442717      -0.18141830
Fe      14.90203877      11.33467095       5.68319950       2.85000000       0.09785858      -0.08664555      -0.05361959
Fe      14.52882593      13.43719661      16.79369999       2.27800000       0.04352803      -0.07048908      -0.03128479
Fe      15.08404921      13.53822876       6.85751976       2.70800000      -0.01294258      -0.07888979      -0.12893357
Fe      11.95763209       5.10669236      10.67448831       2.91600000       0.11828704      -0.15151340      -0.14481715
Fe       7.34374131      14.85242520      14.15690514       2.69100000       0.13478122       0.60990545      -0.07386550
Fe      13.02200967      16.87182428      11.53144088       2.32300000      -0.20772821       0.27465374      -0.07774612
Fe      14.58039261      12.82154173       9.40263917       2.51900000      -0.03992518       0.41891508       0.13498937
Fe      18.72008093      12.79207239      14.35818446       2.69400000       0.04228695      -0.16258669      -0.00699451
Fe       8.27517615      13.62169356      15.94619229       2.55000000      -0.13089030       0.09355285       0.20435024
Fe      15.07306671      10.94304481      16.12946196       2.52800000      -0.46078045      -0.24206863       0.29955577
Fe       8.26984196      11.79407600       9.01061969       2.45600000       0.22274160       0.21031606       0.20592110
Fe      10.24222487      14.90230953      14.32631830       2.55200000      -0.27940045      -0.38311324      -0.57539495
Fe      18.16208296      11.02068543       8.33069288       2.91800000      -0.03797381      -0.14730595      -0.02024945
Fe      16.63721830      14.23533704      10.89997652       2.61200000       0.06720526      -0.26872931       0.18954042
Fe       8.01529115       8.93899753      14.68098160       2.34500000       0.24771905       0.24625209      -0.18610893
Fe       9.95701241       9.53895896       8.92560976       2.53600000       0.33018142       0.13326921       0.31398440
Fe      17.89114442      14.98717632      15.06523249       2.77900000       0.07376669       0.36960487       0.23326556
Fe      10.17190268       8.19025061      13.80956311       2.20300000       0.12688724      -0.16467122      -0.19906414
Fe      12.57665692      13.99512611      18.36177184       2.67700000      -0.04055360      -0.34077603      -0.20761863
Fe      12.33023369       8.76703947      10.32195706       2.06100000       0.14786890       0.24434770       0.20596387
Fe      11.89252987       8.03109025      15.67512419       2.33900000       0.14027603      -0.03098429       0.46430706
Fe      14.43853563      12.73366646      14.37302698       2.41400000      -0.15108165      -0.09728659      -0.40821367
Fe      11.99046638      11.37008991      13.78750759       1.61800000       0.58248455       0.39018761      -0.21468111
Fe      12.05919452      16.53495318       7.44369355       2.95600000      -0.05220605       0.00532154      -0.21245159
Fe      12.58356101      10.73634077       8.97968303       2.38600000       0.17755772      -0.55471968      -0.00897959
Fe      12.67336892      16.01832627      13.82240452       2.24600000      -0.25764469      -0.26496963       0.17296869
Fe      13.75189667      14.79882879      10.48156499       2.08500000       0.51561622      -0.19738064       0.06579568
Fe      12.73654429      14.85871027      15.96209999       2.40100000      -0.54630570      -0.35181446      -0.41369947
Fe       8.20627225       9.69538202      16.98393768       2.83300000      -0.18958950      -0.08798515       0.32032283
Fe      14.96466478       5.15998011      14.15495647       2.82500000       0.07305548       0.05817790      -0.09848760
Fe       9.72503205      10.55377238      13.04901095       2.67500000      -0.22207376       0.26515044      -0.08908084
Fe      11.06305080      16.97068280      15.29585510       2.79900000      -0.02514864      -0.08028056      -0.11462098
Fe       7.04333265      15.87383510      11.89939055       2.86600000       0.11596834       0.12441897      -0.46229752
Fe      10.52758657       9.22105033      17.77063758       2.68300000      -0.08531465       0.06576148       0.04651116
Fe       8.42508149       6.60039541      14.20856178       2.87500000      -0.22865687      -0.31168920      -0.08560868
Fe      16.16549035       7.12500807      13.03385781       2.55000000       0.14094026       0.04576468      -0.35863336
Fe      10.09267749      10.86231388      19.54165352       2.88900000      -0.15597524       0.07871269      -0.05970506
Fe      19.05146332      10.53866668      13.29928733       2.79100000      -0.20744814      -0.71734468      -0.09907912
Fe      17.68351552      12.11767749      12.19381315       2.15900000       0.12043730       0.17908282      -0.26505717
Fe      10.76970770      17.01892764      12.49679376       2.67400000      -0.04435524      -0.16920657       0.07734406
Fe      16.35243690      12.14887363      17.84861824       2.85800000       0.35015361      -0.18856612       0.24943260
Fe       8.04179009       8.28588514      12.39639316       2.42400000       0.15521455       0.09705388       0.25913257
Fe      12.71228665       5.00000000      13.35569567       2.83700000       0.13547605      -0.17614154      -0.00311737
Fe      13.37227709      14.59458056       8.14947947       2.29200000      -0.10599329       0.43873581      -0.67897634
Fe       6.22493907       9.21846495      11.04171522       2.80900000      -0.26370475      -0.16217905      -0.10900092
Fe      18.47862712      13.39326740      16.88818321       2.90200000      -0.00947556      -0.08515709       0.01114498
Fe      13.54715465       9.81546704       6.98239386       2.33200000       0.18179974       0.09938548      -0.18968133
Fe      13.62585632       7.23268138      14.02873703       2.46000000       0.16843486       0.06607087       0.00313735
Fe      15.79593948       6.87457829       8.48094966       2.91500000       0.20619625       0.03724122      -0.14997070
Fe      10.60022314      12.37377161       5.82739070       2.88100000       0.14420586       0.11794862      -0.37791528
Fe       9.60059117       7.94698650       7.35436402       3.01700000       0.29276675       0.13747305       0.32903953
Fe      14.37174283       6.00028137      11.84980709       2.76600000      -0.13683841      -0.44331458       0.03942176
Fe      14.12943541       8.48289965      11.88803254       2.35000000      -0.13027848       0.04471869       0.10850782
Fe       9.15309196      11.85084828      17.43149015       2.52900000      -0.03366189      -0.02145119       0.19437874
Fe      12.05345307       5.90550818       7.94249560       2.92700000      -0.15595910      -0.14151317       0.02746376
Fe      13.24737694       9.80217784      14.94148753       1.09000000       0.26955692       0.67229208      -0.15927858
Fe      11.42226406      11.77731464      17.78892435       2.28000000      -0.49906101      -0.13475917       0.10410631
Fe      14.26500395      15.78286128      17.59103142       2.72900000       0.23915538       0.38568434       0.23385567
Fe       8.50265010      12.48126378      11.29830961       2.00300000      -0.70862997      -0.55476072       0.24342507
Fe      14.26945800      10.73312089      12.95538008       2.01800000      -0.21093678      -0.26391730       0.46224275
Fe      12.06502640      12.28230525      20.09942299       2.91400000       0.08759531      -0.00549134       0.15977631
166
Lattice="24.81100041 0.0 0.0 0.0 23.891668530000004 0.0 0.0 0.0 24.0567852" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="5.168039864308403 -0.6696320412260809 -0.925286662388936 -0.6696320412260809 22.544897566677193 2.5456221815240867 -0.925286662388936 2.5456221815240867 11.392628963596003" energy=-1236.335449 stress="-0.00012516581967090954 1.621795603722244e-05 2.2409707852354153e-05 1.621795603722244e-05 -0.0005460195078637363 -6.16529468209801e-05 2.2409707852354153e-05 -6.16529468209801e-05 -0.0002759204224183871" free_energy=-1236.81014961 "energy_our GAP"=-1241.4355052114406 "binding_energy_our GAP"=-3.997755901693477 "energy_GAP Dragoni"=-574374.7368414254 "binding_energy_GAP Dragoni"=0.6979696457597129 "energy_EAM Mendelev"=-587.1872304105553 "binding_energy_EAM Mendelev"=-3.537272472352743 energy_Finnis-Sinclair=-608.0238317615286 binding_energy_Finnis-Sinclair=-3.662794167238124 pbc="T T T"
Fe      11.31099378       7.45285428      10.98921993       2.47400000       0.18402302       0.03388703      -0.23046356
Fe      12.83245871      11.74464852      16.80510014       2.50300000       0.19358051      -0.12393563      -0.04668587
Fe      11.25126800      10.16128388       6.50671180       2.37500000      -0.03445505      -0.11013240       0.05109784
Fe      12.91496364      11.47294208      13.97314768       2.32900000      -0.00493322      -0.01702803       0.27908918
Fe      15.83733527      13.27983310       9.56845383       2.42500000       0.01768023       0.36908201      -0.13332765
Fe      14.06107485      13.12591274      11.80726141       2.47500000       0.10918599       0.27902084      -0.09842079
Fe       9.21336200      15.82290758      16.24220420       2.86100000      -0.18824102       0.03068456      -0.18920088
Fe       9.71199853      11.31912821       5.00858371       2.87300000       0.01851684       0.07640935      -0.26531979
Fe      11.48891838      13.76175383      11.04663954       2.45900000       0.05621682      -0.03208930      -0.11688769
Fe      14.32508294      10.23492012      17.80031443       2.67200000       0.32138387      -0.19001788       0.12276072
Fe      15.07337663      11.22523399       8.06773200       2.45400000      -0.15450126       0.15861260       0.52769997
Fe      16.14867468       9.20219085      11.92324744       2.52900000      -0.33550524       0.41136999       0.11528640
Fe       9.25220764      16.39804618       5.92328903       2.80500000      -0.19719300       0.31646568      -0.06623793
Fe      16.07111943      11.34370119      10.68972613       2.43200000      -0.25910222      -0.06310491       0.36775655
Fe       7.07879812      16.42208229       7.04293632       2.86400000      -0.00434131       0.14574676      -0.04766568
Fe      17.44692913      11.32602002      12.76510507       2.22400000       0.29795593      -0.23821150      -0.11897341
Fe       6.47686686      17.04144319       9.38474060       2.82000000       0.04624050      -0.04528097      -0.09609217
Fe      12.10360618       6.93679942      16.20409275       2.56500000       0.04870927      -0.13086691      -0.28642551
Fe      10.71849389      15.09741820       7.32510459       2.23200000      -0.45233866       0.10757810      -0.33422876
Fe      10.26616301      11.31246571      17.60212114       2.61700000       0.19411530       0.56599103       0.03897987
Fe      13.23723847      15.47913706      15.49940219       2.54800000      -0.18825186       0.32202799      -0.48881581
Fe      16.75357492       9.88212223      14.53698953       2.28200000      -0.39211439       0.38888287      -0.38638301
Fe      15.60476057      14.85596095      16.05838825       2.76400000       0.43895254       0.06088542      -0.12906970
Fe      14.00900846      16.72850157       9.82548559       2.03400000      -0.16031021       0.33130975      -0.06058752
Fe      10.52920948       8.92233073       8.77126944       2.46200000       0.38911981       0.90226281       0.10953863
Fe      11.67333687      13.10560645      18.49744819       2.80400000      -0.19195380       0.16067287       0.05369889
Fe      13.98561385      13.25948360      15.12485860       2.44400000       0.18697182      -0.33294339       0.02680245
Fe       6.60878108      10.76105907       8.20250379       2.88400000      -0.31189853       0.11597585      -0.32709900
Fe      13.60292508       8.24351595      11.58437723       2.20200000       0.53994107      -0.28664200       0.12545627
Fe      16.49033460      10.26372609       6.66026480       2.93700000       0.01054280       0.14711895      -0.23622175
Fe      15.51270035       8.65546051      16.19333429       2.66600000       0.27171003      -0.18757762       0.17279956
Fe       9.44986764      13.58061700      17.33282579       2.69900000      -0.14401656       0.29483150       0.14788948
Fe      15.24000685      11.71014048      13.24639432       1.85700000       0.24302448      -0.27088412       0.43616180
Fe      13.01857752      16.92122795      13.61540617       2.57600000      -0.47721474      -0.32788893       0.31104182
Fe       9.77638219       7.61061435      12.70696709       2.54600000      -0.24442075       0.20622452       0.30450462
Fe      14.54725495       9.03169232      13.79903910       2.57000000      -0.09783916       0.24270049      -0.32130953
Fe      14.60388229      12.31136807       5.73115514       2.85200000      -0.16963331      -0.01352124      -0.20348240
Fe       6.75857669      15.71955086      14.90096434       2.80000000       0.06368673       0.15755685       0.29112683
Fe       9.01327302      16.37164419       8.55659838       2.44900000      -0.09030568       0.06200064      -0.21343452
Fe      14.88966084      17.33936857      12.16528937       2.56900000      -0.13920357       0.11492019       0.02836633
Fe      10.74141531      17.80314238      13.94774192       2.87500000       0.16172790      -0.09287400       0.10981623
Fe      12.69783547      11.91099366       7.31007198       2.13900000      -0.05146156       0.13189730      -0.31386885
Fe       7.20823490      10.53063476      14.74612395       2.69700000      -0.16775129      -0.22256231      -0.00699378
Fe      16.62503849      12.66060625      14.91225641       2.41400000      -0.60729765      -0.17338408      -0.79172696
Fe      17.51885380      11.63998297       8.75944972       2.80100000       0.00729185      -0.33081187      -0.27050415
Fe       9.67292062      14.14218734       9.41621663       2.48600000      -0.31385530      -0.09033833       0.20670585
Fe      17.36817341      14.96927825      14.31468629       2.75300000       0.07585359       0.08663737       0.06037454
Fe      19.81100041      11.24062787      12.47357582       2.89800000       0.01209942      -0.22253983      -0.05725810
Fe      18.68863655      11.10762653      14.96178861       2.89500000       0.41051124       0.22254708       0.16729235
Fe      17.64245542       7.65331213      11.27784026       2.85800000      -0.02130222      -0.31099482       0.02889021
Fe      14.54435382      15.49643718       6.01427879       2.98100000      -0.25387727       0.05327360       0.25610185
Fe      18.82422210      13.10403532      13.62080258       2.61900000       0.05005833       0.31143964       0.25528997
Fe      18.56671758       9.18278546      13.06344680       2.77700000       0.13851429      -0.14957734       0.00742526
Fe       7.77107059       9.47589845      12.18916828       2.64400000       0.13890260       0.18521301      -0.16967103
Fe      10.92954356      15.51311401      14.56344674       2.47500000      -0.30382702       0.36337152       0.06023230
Fe      14.04508589       5.08462428      13.44963797       2.80500000       0.06079009      -0.11592779      -0.33895273
Fe      11.79708112      11.55715198      11.70369744       2.31300000      -0.16665998       0.42549846       0.52835187
Fe      14.99034658      17.74068946       7.93596554       2.87800000      -0.06771164       0.05655899      -0.11072280
Fe      10.78825335      11.45514525       9.14728310       2.67000000       0.08663086      -0.07108001       0.01275755
Fe      11.43814835      15.31000008      17.23504985       2.80600000      -0.22315654       0.40175527       0.12779330
Fe      10.76501624       8.48832572      14.87251924       2.31200000      -0.19421584      -0.12022849       0.38282309
Fe       9.43016166      11.99521070      11.14896905       2.51700000      -0.10901523      -0.01702487       0.09860177
Fe       6.53241281       9.12159645      10.07001958       2.88400000      -0.23542060      -0.24538319      -0.01243628
Fe      11.71038181      16.22889151       5.41444275       2.85800000       0.18345055      -0.20292811      -0.43940725
Fe      17.52851536      14.92220356      10.02340191       2.77600000       0.41348313       0.02944906       0.14679639
Fe      13.99931609      10.56793259      11.89161364       1.77200000      -0.80770463       0.08772264      -0.23833869
Fe      10.29191080      12.59499372       6.97875437       2.49300000       0.06148721       0.29102606       0.12295174
Fe      10.33935461      18.04676376       9.85051902       2.65100000      -0.62073741       0.45598870       0.08341416
Fe      13.00770441      15.96027086       7.68847005       2.45400000       0.08370190      -0.03991750       0.02053318
Fe      15.37449613      15.16943432      11.04153412       2.18800000       0.11833014       0.09395669      -0.41726711
Fe      16.72442684      13.60224130      12.27428551       2.53500000      -0.49506230       0.05920798      -0.06973678
Fe       8.73648276       7.86759102      10.34667539       2.60600000       0.03432556      -0.12912247       0.20246484
Fe      11.39578923      16.02275440       9.65775931       2.57300000       0.58590438      -0.40353249      -0.18507395
Fe       9.54745771      14.32188028      12.39010254       2.40700000       0.31111709      -0.38610377      -0.38328743
Fe       7.61375128      11.56993298      17.14778555       2.84900000      -0.15831812      -0.11843426       0.28494006
Fe      10.11522370       9.62223703      11.32815254       2.26400000      -0.00518167       0.62633550      -0.20849182
Fe      12.81783707       9.88416320       8.29570372       1.91200000       0.33261462      -0.46168940      -0.38342148
Fe      10.86186623      17.54324833       7.35742240       2.60700000      -0.02869813       0.11435155       0.41251120
Fe       8.98308059      12.00544142      15.45183019       2.27300000       0.21629143       0.25220205      -0.20852406
Fe      14.32187546       6.84899953      15.14386804       2.75300000       0.31558501      -0.02547831       0.08314355
Fe      12.98978702       7.46481059       9.18948673       2.62600000      -0.22533025       0.21993967       0.36586040
Fe      11.32971529      13.42973343      15.81469185       2.64600000       0.25566775      -0.50149548      -0.17379648
Fe      18.40797973      12.64760037      10.91084330       2.70900000       0.10036229      -0.01381853       0.00676762
Fe      12.08461675      11.87657544       5.00000000       2.81100000      -0.04436075       0.08404315      -0.41705685
Fe       8.60342103      10.25344843       9.59229207       2.35300000       0.00571937      -0.23387388       0.48987739
Fe      14.56869033       9.60407412       9.86443112       2.01200000      -0.18444109      -0.24423725      -0.09486898
Fe      10.14195665       6.20612919      14.60592279       2.78200000       0.28515630      -0.40593346      -0.16787606
Fe      10.14796592      13.98522815       5.10484892       2.90000000      -0.02804852      -0.06782063      -0.30954487
Fe      12.58942560      18.35973430       8.79110805       2.79800000       0.27137699       0.05868534       0.03266032
Fe      18.12579428      13.34726613      16.31205778       2.96200000       0.07887869       0.02932414       0.18278816
Fe       9.81139450       8.19468675       6.53025063       2.85500000       0.07738989      -0.13313361      -0.24629431
Fe      15.67274703      15.47995460       8.35812005       2.69600000      -0.37456339      -0.13865048       0.26833513
Fe       5.58852636      12.93255968       9.66379732       2.75400000      -0.32439688       0.00856993      -0.78073357
Fe       8.40064415      16.08350656      10.89716681       2.67300000      -0.02358803      -0.15171563       0.33862176
Fe       6.84879364      11.39845053      10.78766791       2.30600000       0.20331404      -0.53242548       0.23245582
Fe      15.29566114       6.94817871      12.56702397       2.52400000      -0.29753583      -0.54275573       0.23661729
Fe      14.79066191      10.93689563      15.49571249       2.31700000      -0.00627286       0.01797589      -0.04940186
Fe      15.41070683      16.85851238      14.55636430       2.83600000       0.12843061       0.08925559       0.15592166
Fe      13.07045040       9.18326993      15.57774762       2.51900000      -0.27046152      -0.07348481      -0.17617543
Fe      13.80176374      10.04756716       6.08480166       2.80600000       0.09510396      -0.09401096      -0.28873252
Fe      11.86311005      13.65287774       8.59003004       1.68800000       0.12885484      -0.14561377      -0.24918173
Fe       8.15390371      12.48485440       8.62939944       2.55000000       0.06984699      -0.34768528       0.42400208
Fe      13.10344842      17.91865852       6.39215657       2.80800000       0.24650293       0.13375560      -0.28208379
Fe      13.12020792      15.59697961      11.69642428       2.02800000      -0.16094734      -0.14067748       0.28788829
Fe       8.70288658      14.17086573      14.68648610       2.39600000       0.48844062      -0.45284399       0.19358003
Fe       9.10589990       9.67603649      16.29301468       2.53500000      -0.22118623      -0.09107358      -0.14794327
Fe       7.09407953      14.79827722       8.84714350       2.27500000       0.03248927       0.26607740       0.15649412
Fe       7.92018116      18.57721158      10.14972287       2.79800000       0.20156262      -0.08113006      -0.03990162
Fe       8.29271959       8.26898063      14.52502151       2.89000000      -0.28168966      -0.36641135       0.09068303
Fe      16.73510610       9.30120876       9.03404016       2.67900000       0.20424436      -0.10720684       0.32184641
Fe       7.88694948      12.21709892      12.98659422       2.55900000       0.49276291       0.07099230       0.03357610
Fe       7.75338132      12.13083887       6.20638955       2.76800000      -0.19332142       0.05511432      -0.38641249
Fe      11.15532079      10.79913021      15.40995892       2.28000000      -0.19554156       0.07191998      -0.59811408
Fe      14.91463566      14.89142636      13.49505870       2.54600000      -0.02570111      -0.26830728      -0.03060231
Fe      16.41863735      13.15141485       7.13000884       2.85300000       0.15601273       0.01750973       0.07615441
Fe      12.22498826       5.00000000      14.84486088       2.80300000      -0.07928252      -0.04288552       0.27249423
Fe      10.18962477       6.76810166       8.56034663       2.75100000      -0.06686053      -0.93836864      -0.04261812
Fe       8.43670116      14.30572806       6.91044096       2.48500000      -0.02590195       0.41622532       0.21079332
Fe      11.52415846       9.17149802      17.37886077       2.65100000      -0.03851367       0.10575595      -0.10613158
Fe       9.62016885       5.71985230      10.98695261       2.85400000      -0.23430965      -0.00998212      -0.12309339
Fe       5.00000000      15.03775338      13.45389494       2.89600000      -0.08423024      -0.04561652      -0.28111664
Fe      11.43248108       5.31361593      12.51201718       2.76400000       0.06038807      -0.06504189      -0.00919176
Fe       8.48982089      18.43428130       7.75571027       2.89500000      -0.17352258      -0.26336311      -0.03714895
Fe      14.18614660      13.68400162       7.70023158       2.17600000       0.42922476      -0.30788813      -0.29937547
Fe      10.87290757      16.32222744      12.03467883       2.43900000      -0.16475646       0.09770646       0.13319016
Fe      14.64835297      18.89166853      10.31720619       2.85200000      -0.04191074       0.23859175      -0.18378716
Fe      13.52329636      14.48100870       9.74380808       1.53800000       0.87512271      -0.28898456       0.14232667
Fe       6.61070294      16.93594785      12.28299473       2.91900000       0.23594390       0.17360096      -0.09019173
Fe      15.48694010      12.62769860      17.11432304       2.56400000      -0.16263774      -0.13678944       0.14844715
Fe       8.72829063      16.40456817      13.62833589       2.57300000       0.18988374       0.23148669      -0.11404544
Fe      16.44995964      17.19967990      10.09048261       2.84400000       0.10069102       0.24883181      -0.26317458
Fe       7.70908580      13.63648804      10.79244201       2.28000000      -0.12856280      -0.39410628       0.36202571
Fe       9.81714519       7.38742275      16.74286681       2.83100000      -0.35992859       0.06848239       0.21413613
Fe      16.90436711       7.58799831      14.07785601       2.88900000      -0.21733451       0.07414795       0.07510656
Fe      18.88679051      14.86480357      12.02287699       2.85700000       0.12655371      -0.04677979       0.05934461
Fe      11.66879703       5.34579551       9.77584471       2.84400000       0.12946406      -0.15894652       0.11389458
Fe       5.75520504      15.13328473      10.88101088       2.73600000      -0.14850787       0.22891108       0.14445799
Fe      13.69853791       7.95115178      17.67834334       2.88400000       0.07786817      -0.33808437      -0.03686570
Fe      12.24327811       7.93869467       7.00068921       2.86400000      -0.20271718      -0.25765582      -0.32629755
Fe       5.78062502      10.66887104      12.85776157       2.88000000      -0.03126279       0.23402726      -0.01296308
Fe      12.22593361      10.74091268      19.05678520       2.89100000       0.07109495      -0.03639784       0.21437771
Fe      13.38792785      11.96741212       9.75641630       2.55600000       0.01372171      -0.06728140      -0.15614457
Fe      13.45870086       5.90216050      11.23033313       2.68600000      -0.05250509      -0.05527061       0.10770439
Fe       9.25039170      18.11200001      12.04391149       2.72600000      -0.02545918       0.33795107       0.14113833
Fe      10.59406807      12.48817867      13.59732195       2.47200000      -0.59653585       0.12996350      -0.26615434
Fe      12.53933126       7.15515514      13.53820334       2.59700000      -0.02283949       0.21764725       0.01371492
Fe       7.99596339       8.42576359       8.11222750       2.82400000      -0.18718361      -0.33142685      -0.02192958
Fe       7.20699809      14.63959958      12.82046772       2.22800000      -0.01399536       0.50698470       0.13126476
Fe      17.02106915      16.29456188      12.30480896       2.66800000       0.14092316      -0.14190024       0.46214586
Fe      14.05011277      12.35240014      19.01740564       2.87600000      -0.16404485       0.11101082       0.15503639
Fe      14.78891867       8.52415176       7.70927737       2.80100000       0.24456395      -0.07853324      -0.26166216
Fe      12.46626566      17.97031561      11.28643308       2.79900000      -0.17250324       0.50965079       0.35850121
Fe       9.02479586      10.41791829       7.19998092       2.40800000      -0.22307586       0.09765079       0.52313721
Fe      18.27161255      10.04279389      10.76925518       2.76000000       0.23645008       0.40162108      -0.22174403
Fe      12.47385929      14.00172433       5.95176569       2.51900000       0.00883165      -0.00378364       0.34419631
Fe       9.45248562      10.26462903      13.65402038       2.49900000       0.52654264      -0.02406318      -0.04318859
Fe       7.19408023      13.91390743      16.55267804       2.77400000       0.20342456       0.07755874       0.33322645
Fe       5.51024696      13.00284545      12.17938728       2.71600000       0.03153848      -0.02148183       0.03068646
Fe      12.20752260       9.67698128      10.39276822       1.77900000       0.20862638       0.25600932       0.55927197
Fe       6.32370108      12.98663097      14.57677264       2.79800000      -0.11287833      -0.26594871       0.09254638
Fe      16.85496647      10.72943064      16.83349545       2.91100000       0.31506751       0.06688397       0.05385639
Fe      15.42165748       7.34709664      10.06671519       2.81500000       0.13229080      -0.16020678       0.02863605
Fe      11.90273212       9.44732791      13.02692601       2.46000000       0.26873715       0.22080796      -0.25923108
Fe      13.58804071      14.14024843      17.45782815       2.67300000      -0.25503080      -0.10073289      -0.03383318
Fe      12.37917901      14.10507084      13.34198568       2.47600000      -0.04189247      -0.18470933       0.21785384
Fe       6.01588243      13.36092285       7.34494145       2.92800000       0.37529923      -0.22472889      -0.07628517
167
Lattice="23.600853290000003 0.0 0.0 0.0 24.293753230000004 0.0 0.0 0.0 23.73583216" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="22.365083145885393 -6.610140941287856 4.246565527445349 -6.610140941287856 20.521572278460923 2.1720188478179963 4.246565527445349 2.1720188478179963 17.137898784787016" energy=-1243.070226 stress="-0.0005293560578711449 0.00015645451116047144 -0.00010051137178595884 0.00015645451116047144 -0.0004857222542739528 -5.140921352283411e-05 -0.00010051137178595884 -5.140921352283411e-05 -0.0004056345546195103" free_energy=-1243.56575372 "energy_our GAP"=-1249.5831308666966 "binding_energy_our GAP"=-4.001762479630172 "energy_GAP Dragoni"=-577837.377532996 "binding_energy_GAP Dragoni"=0.6826887151164556 "energy_EAM Mendelev"=-590.4168764304648 "binding_energy_EAM Mendelev"=-3.535430397787214 energy_Finnis-Sinclair=-609.8065985003968 binding_energy_Finnis-Sinclair=-3.651536517966448 pbc="T T T"
Fe      16.47971160      11.10784696      12.46348686       2.40400000       0.31425379      -0.14418601       0.18547080
Fe      15.35133683      16.27538443      11.14058128       2.34600000       0.38741199       0.24167395       0.18801295
Fe       6.58872730      12.26566727       6.97882364       2.91000000       0.15981710       0.03502824      -0.04804617
Fe      17.92381650      12.23419918      14.52201024       2.81200000       0.05065470      -0.21089971      -0.03918342
Fe       9.43058708      17.68290782      13.50053542       2.65300000       0.14741876      -0.02702020      -0.12831606
Fe      17.54512308      14.69550043      15.16444256       2.86500000       0.30784458       0.32079835      -0.17301792
Fe      13.37071531      17.63785155      15.35087413       2.61500000       0.14195969      -0.17474069       0.01918470
Fe      16.99827588      10.94582400      16.51934341       2.88100000       0.11852520      -0.38921088       0.38318412
Fe      11.21444864       6.16539181      14.60826502       2.77700000      -0.14844484      -0.06690213       0.11520743
Fe       6.36434209       9.01836811       9.88586384       2.90600000      -0.16763161      -0.10508958       0.09842877
Fe      10.02374313      14.44807075       8.40372695       2.26400000      -0.13524062       0.14192852      -0.08757771
Fe       7.14962268      16.56528519      13.81384581       2.95800000       0.06231608       0.06159175       0.04775354
Fe      16.38378533      13.37286248       8.56070385       2.52700000      -0.10783096      -0.37412970       0.35062233
Fe      14.20558543      16.57712509      17.40595026       2.79800000       0.45232085      -0.03225822       0.08196322
Fe      10.88200131      11.12068801      18.46874476       2.60700000       0.42524735      -0.28633187       0.10182590
Fe       9.19442415       8.64808485       7.05499675       2.79900000       0.05661627      -0.23656618      -0.56702679
Fe      11.10736466      10.00841638       6.24901264       2.70300000       0.17221511       0.05463969      -0.17208354
Fe      12.81091384      15.96821830      11.25278847       2.66500000      -0.13059717      -0.04129318       0.07299490
Fe      11.14374047      12.51759886       9.40273561       2.17600000       0.32551806      -0.11904519       0.01985338
Fe      12.48172207      14.59634232       8.57405521       2.30200000      -0.36327752       0.28116866       0.02281601
Fe      11.22419442      19.10130858      14.57938692       2.96500000       0.13397882      -0.14004981       0.12162448
Fe       9.86439954      10.66807006       8.29784187       2.30400000      -0.30591949      -0.32972225      -0.03528070
Fe      17.85018891      16.32936099      10.99535206       2.84700000       0.12524873       0.14964646       0.09873998
Fe      15.22900405       9.23891373      15.94965297       2.52700000      -0.66754458       0.36027348       0.08412875
Fe      11.30309452       5.00000000      12.09785838       2.85700000      -0.00893856       0.01135996       0.03179852
Fe       7.86234169       9.77283286      11.57209891       2.26100000       0.14970936      -0.22032174       0.18040868
Fe      13.97131251       7.34415814      16.75344254       2.91900000       0.35643253       0.02068208       0.06247080
Fe       8.55680184      12.60496092       8.15998623       2.31200000       0.21701464       0.07106758      -0.10643239
Fe       6.16527784       8.35961257      12.46345482       2.92100000      -0.14458297      -0.13481181      -0.12076298
Fe      13.52679043      10.95929979       6.42577095       2.58100000      -0.13578755      -0.01060251       0.02284182
Fe       8.45276001      12.65508179      14.46553219       2.46300000      -0.37581317      -0.33151814       0.38613396
Fe      12.87229887      13.48064232      10.77322448       2.10800000       0.05488242      -0.32460753       0.30188425
Fe      14.63654996      14.55567973       9.76038154       2.09200000      -0.20376525       0.15016428       0.59125022
Fe       7.18284997      11.38357527       9.75855782       2.37200000       0.08104975      -0.03538328      -0.18580339
Fe      12.35113390       9.71826019      12.63244924       2.67500000      -0.08671582       0.00628640       0.09189779
Fe       9.58619842      16.64895163       7.27807205       2.91000000      -0.29727700       0.01336135       0.03257880
Fe       7.06137468      14.31101271      12.85017244       2.41900000       0.14087384      -0.19998453       0.06792845
Fe      14.02243950      13.87666232      17.65258219       2.61700000       0.09344790       0.08435501      -0.47684648
Fe      15.46439738       7.38946427      14.49836726       2.86600000       0.30283979      -0.25970329       0.13220432
Fe      14.21263916      19.22730100       8.96450349       2.82500000       0.00445585       0.33524745      -0.03987562
Fe      16.57168070      18.06048905      12.23886323       2.87600000       0.09847733       0.12817643       0.21397733
Fe      14.48966965      11.51497783      16.72836370       2.14700000      -0.16887911      -0.16436641       0.12978698
Fe       7.61231714      12.10750001      12.16525616       2.19800000      -0.27976064      -0.13630609       0.16998435
Fe      11.36519023      11.91344975      11.76687756       1.86400000       0.06843742       0.14668745       0.20970298
Fe      16.72829772      14.15687966      11.14810111       2.45100000       0.06517790       0.02037592      -0.18347958
Fe       8.86997032      17.14557912      15.86802470       2.93400000      -0.21266986       0.18943970       0.05361373
Fe      11.18536682      14.99042439       6.40461392       2.67700000      -0.14361185       0.04479401      -0.30107668
Fe      11.33047393      16.53581280       8.83088545       2.37500000      -0.32024977       0.18920793       0.22455069
Fe       9.33076884      11.63300065      10.57122822       2.06200000       0.14081323       0.20435640       0.10245700
Fe      13.10505489      10.54763186      14.94786972       2.40400000       0.77016025      -0.28261730       0.29438226
Fe       9.27840671       5.18142565      10.74569694       2.81800000      -0.01467447      -0.12206954      -0.44380774
Fe       6.94234315      10.34226786      13.82233877       2.43500000       0.33605245       0.19837329       0.18031591
Fe      13.89063294      16.84239431       9.21350717       2.47600000       0.06913401       0.01307081      -0.03354611
Fe      13.05003942       8.10005625      14.74115085       2.50300000       0.14459035      -0.06926031      -0.07948651
Fe      12.28067994      10.65509781       8.33344735       2.25200000       0.18132696      -0.34513076       0.00268110
Fe       8.55575466      13.94698939      16.78193347       2.63200000       0.10985273       0.12340106      -0.11548328
Fe      10.28625817      15.57671378      17.09242644       2.66300000       0.05453847       0.14764540       0.04081043
Fe      15.17822158       7.36766047      10.11209950       2.80200000       0.10176988      -0.26161457      -0.00480920
Fe      15.10478893       9.74830049      11.04556754       2.51000000      -0.34305409      -0.07977407      -0.43377493
Fe       7.32363516      11.74227648      16.32696575       2.86600000      -0.50236940       0.03340121       0.05536276
Fe      17.96040153       9.70525419      11.17572021       2.84500000       0.05291247       0.29671947      -0.04284323
Fe      11.52616021       7.54357645      16.58464658       2.62900000       0.18372000      -0.20676593      -0.06788778
Fe      14.23047016       7.49110736      12.37944924       2.26900000      -0.02606294       0.39360214       0.03501895
Fe      10.49125016      19.26819918      11.92416886       2.89200000      -0.18058790       0.48618714      -0.02986655
Fe      13.44439416       5.78536597      13.88877280       2.91300000      -0.13053136       0.14752328      -0.16299875
Fe      16.60337576      15.80808248      13.25223435       2.46700000       0.09492498       0.00775487      -0.15440038
Fe      18.46592192      12.39565979      12.06758655       2.83800000       0.05854057       0.17263645      -0.13684473
Fe       5.84048123      12.36546916      13.84806451       2.85700000      -0.13036130       0.40041059       0.08296883
Fe       7.35488945      10.11508718       7.72167090       2.76700000       0.08911293      -0.08518407       0.15461957
Fe       8.43434596      18.14878859      11.23085188       2.86800000      -0.37638075       0.15881278      -0.13655408
Fe      13.03864389       6.74996841       8.69620932       2.64900000      -0.17251886      -0.06400858      -0.22222350
Fe      17.34609371      11.27413171       7.72456456       2.92700000      -0.04377840      -0.08241566      -0.12353929
Fe      16.57030783      15.83734120       9.00911061       2.73700000      -0.00043763      -0.16663492      -0.18559160
Fe       8.75950000      16.25771123       9.57152808       2.56600000       0.09278550      -0.07178832      -0.05011012
Fe       9.55788098       6.47398781      12.83428291       2.65200000      -0.09445181      -0.38690523       0.24182388
Fe      15.19032814      11.07582383       8.80819055       2.36200000      -0.17584009       0.05093723      -0.55226590
Fe      16.49935451       8.29052086      12.30085703       2.69500000       0.22094739      -0.31852516       0.09668809
Fe       8.23573191       8.29612414      13.73446325       2.60700000      -0.20451183       0.32977446      -0.01506319
Fe      14.97469697      15.20441950      15.26457548       2.55100000       0.25929547       0.74103454      -0.08733334
Fe      14.74221504       9.52797480      13.48659669       2.38200000       0.19239971      -0.01193712      -0.19321588
Fe      15.07383906      12.44692137      10.84539848       2.34100000       0.07356175       0.12253050      -0.19831774
Fe      14.88213123      14.97498178       7.40782641       2.63300000      -0.24609083      -0.04479100      -0.21374312
Fe      15.49312386      11.44540311      14.62802066       2.19600000      -0.18763565      -0.30602135       0.00197307
Fe       9.58304014      13.43594203      12.70155863       2.43800000       0.43252894       0.18628875      -0.80253135
Fe       5.00000000      11.27316848       9.31590913       2.92500000      -0.21517161      -0.06095632      -0.20320153
Fe      16.12687548      15.11867315      17.45385457       2.90500000       0.19360715       0.08361265      -0.17372993
Fe       6.70283433      14.26225908      15.23063148       2.87300000      -0.01183697      -0.07093419       0.17818026
Fe      12.22473480      18.50557657       7.84261581       2.85200000      -0.00802351       0.02597231       0.13981334
Fe      13.16081696       5.85368098      10.90877417       2.78800000      -0.01721303      -0.19589422      -0.04816605
Fe      10.77738934       7.03598495      10.36886777       2.43500000      -0.37559139      -0.29157353       0.31666137
Fe      11.89460814       7.28843642      12.59710837       2.35000000       0.17613805      -0.26967673      -0.10208470
Fe      12.10840439      13.65302762      13.00388558       1.88100000       0.08883870       0.12606313      -0.27392781
Fe      11.08080925      16.76755907      15.03507257       2.30800000      -0.34919688      -0.03071967       0.45551068
Fe       7.72183687      14.90261203       7.83146212       2.76000000      -0.34400742       0.18940156      -0.05120743
Fe       8.73753120      12.28774076      18.54546137       2.88600000      -0.20663851       0.17552402       0.05708393
Fe      11.21139010       8.47193259       8.42390666       2.42100000       0.05177865       0.25004400       0.00886457
Fe       9.20618269       8.09402321      16.15347922       2.80900000       0.09036241      -0.45640193       0.31566106
Fe      17.12847628       9.66489573      14.33371212       2.85900000       0.20737556      -0.28113034       0.01410372
Fe       6.57176424      15.54607355      10.74039463       2.96200000       0.21552824      -0.05592612      -0.25510850
Fe       8.80747465       8.92961758       9.51598487       2.41800000      -0.03691517      -0.00855350       0.07638878
Fe      12.87991681       8.38788371      10.56092928       2.41200000      -0.49988180       0.30763041       0.19245064
Fe       9.86793791      12.04206180      16.42917552       2.28100000      -0.13295853       0.25445715       0.15136290
Fe      15.62771942       9.63441558       6.85475527       2.87400000      -0.19646762       0.16030663      -0.39427122
Fe      11.81606687      12.06281782       5.00000000       2.87200000      -0.10352390      -0.26953743      -0.67110575
Fe      10.55706243      17.00306116      11.13600909       2.29700000      -0.17428742       0.14441612       0.14101627
Fe      15.29955531      17.50685787       7.51147936       2.89200000      -0.10036742       0.10329061      -0.21616024
Fe      16.60696365       9.16429981       9.10659185       2.77700000       0.31079810      -0.26649155       0.27746449
Fe      15.36538292      12.42312743       6.54938321       2.84500000       0.39771260      -0.00708326      -0.01941511
Fe      15.25556817       7.32243577       7.66316683       2.89400000      -0.00301757       0.02059879      -0.13815311
Fe      13.76335264      19.29375323      13.63006870       2.89400000      -0.00209351       0.47299212       0.18600122
Fe      13.79525170      11.80174219      12.78169428       2.57600000      -0.10353214       0.02449288       0.15192951
Fe       9.94174125      18.49020913       9.30158707       2.88500000      -0.16865941       0.26493531       0.00753777
Fe      12.64280329      15.20683453      16.23368451       2.45800000      -0.36170833      -0.20338096       0.32459924
Fe      12.99919942       8.44355427       6.66996603       2.82600000       0.25362092      -0.06648582      -0.27817040
Fe      13.00482378       9.52927801      17.51927821       2.65300000       0.14439436       0.21235363      -0.33365852
Fe       8.98416488      10.31014242      15.10220817       2.28800000       0.10638601      -0.22778088      -0.00031259
Fe      12.25659724      12.24229196      16.52525328       2.35500000       0.09746209      -0.39001059       0.30287415
Fe      14.45995701      14.44584816      12.49333844       2.38900000      -0.21330463       0.35519510      -0.32713885
Fe      18.48019397      13.78228380       9.72603714       2.96600000       0.06111148       0.17400708       0.33392664
Fe      10.96322975       9.93626029      10.41491772       1.99500000       0.30572697       0.20203339      -0.13290575
Fe      16.19896734      13.40317108      13.44628462       2.43500000       0.28701254      -0.13650075       0.76747388
Fe      13.22540002      11.78736964      18.73583216       2.88400000       0.22330396      -0.02694073       0.32583096
Fe      10.98934857       6.67195988       7.08091050       2.88000000       0.02198193      -0.00584763       0.09403912
Fe      12.43584283      15.44566720      18.67121941       2.85300000       0.01818717       0.18118142       0.09328660
Fe       5.67270162      13.01357978      11.22059682       2.78800000      -0.31987810       0.35530545      -0.26824116
Fe      13.22954585      13.66951801       6.17602009       2.68800000       0.04978662       0.13775853       0.00490390
Fe       9.56351197      10.74402825      12.90193833       2.13400000       0.06465838      -0.22671951       0.05974907
Fe       8.00452974       7.27785519      11.13972826       2.73600000       0.14170484      -0.04914303      -0.11509232
Fe      13.17699507      11.02918039      10.43338059       2.22900000       0.08556385      -0.03718313      -0.02776634
Fe      15.85628219      12.45392877      18.40670257       2.92000000       0.08655349      -0.07747212       0.39473476
Fe      14.03423710       9.03577962       8.64191919       2.29500000      -0.00543493       0.28890206       0.16868172
Fe      10.75630277      15.56045584      12.99679087       2.05900000       0.56743197       0.25213955       0.22204861
Fe       8.96126222      11.24265631       6.12257531       2.84600000       0.04065787      -0.19003820      -0.00165443
Fe      18.60085329      14.65596253      12.71015813       2.87700000      -0.12339708      -0.33928203       0.30777761
Fe      12.98956976      16.40986632       6.95693580       2.70000000       0.47798071       0.07939763      -0.43352446
Fe      12.91486675      15.63323621      13.90620300       1.89900000      -0.56532112      -0.80007474       0.15961904
Fe      10.58770647      14.55167997      10.71385068       2.54900000       0.36227978       0.22756327       0.19942999
Fe       8.16988302      13.84262226      10.33851621       2.60300000      -0.10562005      -0.00079883       0.23194252
Fe      11.13104668      12.52735884       7.03783360       2.41200000      -0.12079336       0.17629647       0.41481798
Fe      10.64919681       8.63168459      14.27920681       2.49400000       0.15994629       0.31887170      -0.06973936
Fe      11.19700227       5.13986108       9.12436604       2.90200000       0.14785320      -0.07455497       0.23717662
Fe       9.10378120       6.71436937       8.67185085       2.83000000      -0.09170292      -0.26871102      -0.00463565
Fe      14.56381124      17.10194715      13.31820705       2.21200000       0.63394673      -0.25809366       0.05647772
Fe      10.69638790       8.74883674      18.41888929       2.85800000      -0.14902565      -0.10915770       0.05015406
Fe      11.87624954      17.39702213      17.27707642       2.89500000      -0.25060242       0.08225748      -0.08847323
Fe      16.20679207      18.10044454       9.79254360       2.80400000       0.25587543       0.07904936      -0.02442022
Fe       9.96293731       8.61218202      11.94684984       2.03200000       0.08578771       0.46923964      -0.17598305
Fe      10.90060784      13.94086030      15.19933916       2.59900000      -0.34762135       0.35045085      -0.32521529
Fe      11.24024421      11.66600684      14.27714876       2.33000000      -0.66631416       0.22549853      -0.25422463
Fe      14.26772646      18.50148147      11.36266360       2.61200000       0.03541191      -0.17710351      -0.48100339
Fe      12.15640902      17.80085652      12.87393345       2.38500000      -0.39348748       0.05470215      -0.04154520
Fe       6.11547839      13.49059160       8.90108079       2.70200000      -0.24601146       0.26929132       0.38072627
Fe      12.20820659      18.53920740      10.29199344       2.59300000       0.01049306      -0.17600544      -0.19605518
Fe       8.79132757      10.07095829      17.56802754       2.67900000      -0.13752043      -0.15104590      -0.07862859
Fe      15.90187862      17.37493820      15.32048880       3.00500000      -0.16329148      -0.40039235       0.04358039
Fe      11.10735245      13.50682275      18.04916004       2.68100000      -0.04763990       0.60670216       0.10507002
Fe       6.98990282       9.21975497      15.94043128       2.94800000      -0.06750861      -0.13309679       0.06514003
Fe      17.21204388      11.62052811      10.09647388       2.42200000       0.21228485      -0.17134171      -0.06972872
Fe       8.63246067      15.84924443      12.03884076       2.28900000      -0.36361440      -0.57159756      -0.24486060
Fe       5.58566643      10.66134487      11.71447904       2.76100000      -0.29368573       0.17319651      -0.10980426
Fe      15.28123925       9.99308930      18.28740660       2.92000000       0.25593523      -0.07309653       0.24255244
Fe       8.91371894      15.19281206      14.61308442       2.40700000      -0.30696898       0.21658554      -0.14539186
Fe      13.66868312      12.74415317       8.40567601       2.34900000       0.13529872      -0.58444834       0.07673804
Fe      11.07125805       9.94830376      16.27999454       2.44500000      -0.12786089      -0.19493360      -0.18102391
Fe      16.13880523      13.15591330      16.15625694       2.25600000      -0.20551320       0.48680266      -0.40129942
Fe       9.08072720      13.72977017       6.09224290       2.89200000       0.14015935      -0.02780759       0.08117122
Fe      13.70358389      13.20361184      14.88028602       2.56300000       0.08298534      -0.03651493      -0.09040335
168
Lattice="23.772082410000007 0.0 0.0 0.0 24.582692989999998 0.0 0.0 0.0 23.97374959" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="22.461255945044982 -0.762395883272207 -1.2991749815926834 -0.762395883272207 17.398389508560815 -0.3012591589335081 -1.2991749815926834 -0.3012591589335081 13.622216947858464" energy=-1251.31553376 stress="-0.0005283135261188302 1.7932392488447427e-05 3.055802922374038e-05 1.7932392488447427e-05 -0.00040922932059301713 7.085947861560508e-06 3.055802922374038e-05 7.085947861560508e-06 -0.00032040957490920847" free_energy=-1251.81236689 "energy_our GAP"=-1257.000125111283 "binding_energy_our GAP"=-4.0013723637183976 "energy_GAP Dragoni"=-581296.1677712805 "binding_energy_GAP Dragoni"=0.6905090651125647 "energy_EAM Mendelev"=-595.0304118558004 "binding_energy_EAM Mendelev"=-3.5418476896178595 energy_Finnis-Sinclair=-615.4943846802483 binding_energy_Finnis-Sinclair=-3.663657051668145 pbc="T T T"
Fe      13.40721500      12.14310725      14.07047634       2.40500000      -0.16893529       0.01899285      -0.06846019
Fe      17.66679974      11.10830446       8.57390626       2.81100000       0.07472844      -0.15306796      -0.33305798
Fe      10.01801751      10.84327367      11.98459426       2.37900000       0.36412516       0.04516771      -0.09400987
Fe      10.05518779       8.20783993       6.44222656       2.87100000       0.08721243      -0.09737394      -0.02989250
Fe      10.99008548      11.63431313      14.00309843       1.94100000       0.10476525       0.32328100       0.04278853
Fe      16.21217392      14.83614078       7.09691995       2.84500000       0.09189327       0.27353373       0.09211189
Fe      13.85268643      11.76927642      16.80532916       2.27200000       0.05792785      -0.15051360      -0.88511142
Fe      14.98784687      15.78057287      11.59186355       2.09100000      -0.23747597       0.21198197       0.30331309
Fe       8.40137378      11.52062776      14.20345857       2.52000000       0.02496189      -0.02714979      -0.29177005
Fe       7.68257275      16.34410739      14.28369787       2.56400000       0.02867623       0.27013807      -0.15993918
Fe       5.90592541      13.74721980      11.66090125       2.58100000       0.33094805      -0.06404168       0.38129996
Fe      12.78449473       7.95771818       6.64584971       2.77400000       0.14278049       0.26765746      -0.26733028
Fe       8.25858956      12.13500872       7.25674043       2.51400000      -0.35879687      -0.00846958       0.40204211
Fe      16.19702647       7.53801862      11.67229243       2.82000000       0.19142729      -0.26729634       0.02983149
Fe       7.51044944      13.83452928      14.08133719       2.55400000       0.12648737      -0.31885010      -0.42665456
Fe      10.36055445      15.42446167       8.74836172       2.56600000       0.17895504      -0.10060741       0.23661208
Fe      12.39493365       7.77801451      16.90543173       2.90600000       0.02522248       0.20800179      -0.09967243
Fe       6.41948872      12.64685500       9.46993097       2.54800000       0.22525011      -0.45137692       0.19795436
Fe      12.31429272       9.45412384      10.96222504       2.62700000       0.22708826      -0.64058327      -0.14619745
Fe      11.32727958       7.06827016      10.51291059       2.45700000       0.26715863       0.88954550       0.21218024
Fe       9.45797503      17.40328592      12.53352353       2.33400000       0.41292424      -0.66454869      -0.72784633
Fe      14.11384323      16.40327788       7.66516086       2.71700000       0.26284016       0.27349174      -0.76081799
Fe       9.86880017      17.22705966      15.24075639       2.64400000      -0.12522811       0.22232644       0.19662748
Fe      18.47703390      10.31339090      10.79235894       2.87700000       0.26269532       0.02388867      -0.03620093
Fe      13.03487645      15.83529933       9.60899092       2.52700000       0.05077900       0.05735344       0.42274488
Fe      15.20759449      17.59923370      15.27789094       2.85800000       0.04186419       0.29284769       0.04512812
Fe      16.10303093       8.31807541      14.36120764       2.95900000       0.04668647      -0.02594359      -0.05822330
Fe       5.00000000      11.58069723      11.10723388       2.88800000      -0.10204394      -0.20074251      -0.05165744
Fe      10.66388060       5.00000000      10.19270124       2.91400000      -0.23675297      -0.36044307      -0.13642462
Fe       6.25510123      11.79035704      15.43797572       2.81300000      -0.26528382       0.04267770       0.38033384
Fe      15.07827599       5.13883285      11.19656532       2.87700000       0.03395304      -0.03637195       0.15372566
Fe      14.47342139      13.53572682      10.75832329       2.22200000       0.41694196      -0.38924413       0.16450070
Fe      11.91023118      14.08003829      13.67198214       2.03600000      -0.26163545      -0.18464739       0.68530331
Fe      18.77208241      14.72573449      12.05869509       2.86600000       0.33503420       0.10147450      -0.03197254
Fe       6.62001627       9.97834430      10.31199638       2.57700000       0.23222031       0.48202196       0.20525962
Fe      15.40770005      12.55122076       6.62309946       2.84900000      -0.16128672      -0.16289925      -0.10709254
Fe      15.94412984      12.19760992      12.87795264       2.18000000      -0.34595298      -0.10822219       0.32471963
Fe       7.96813524      10.23155759      16.41891149       2.66200000      -0.08385622      -0.18905445       0.10408346
Fe       6.23944200      14.51843526      15.84988155       2.88700000       0.13124353       0.19345896      -0.14990185
Fe      10.47170720       6.00363116      12.82658949       2.64600000      -0.04955067      -0.26212147       0.01533026
Fe       7.89407661      16.09383402       7.93309826       2.68100000       0.23970787       0.12454835      -0.24260343
Fe      10.52288327      12.45096996       5.96147891       2.62000000       0.08353763      -0.11790770      -0.15162933
Fe      12.79880585      12.47081836       5.19180148       2.80400000       0.02547934      -0.20227652      -0.36544654
Fe      13.83220140      16.26337454      14.12945899       2.53500000      -0.24823676      -0.51756839      -0.63086476
Fe      15.52862632      12.72221277      15.18435314       2.15500000       0.26941497      -0.01277280       0.05424781
Fe      15.68519485      15.52399301       9.34718779       2.28300000       0.08584196      -0.45208292       0.06353675
Fe      13.53088954      11.60448004       9.80337843       2.10400000       0.54961663       0.13884790      -0.03541119
Fe      11.60686659      16.85718798      13.41030644       2.49500000       0.14859256      -0.52190204      -0.11750066
Fe      16.58682581      16.01979875      13.43078069       2.68800000       0.18818745       0.13123364      -0.04984493
Fe      16.85330203       8.95993621       9.59811261       2.71500000       0.85018815       0.20453695      -0.13816762
Fe      13.78942035       7.17855967      11.12453764       2.17200000       0.63232204      -0.27156426      -0.09765198
Fe      11.01777253       7.72032304      14.92404919       2.36000000       0.91674631       0.59620121      -0.11601142
Fe       5.81904246      15.61731826      13.14545747       2.82700000      -0.15016745      -0.01002513      -0.18504030
Fe       9.70635118       9.58031551      14.49219038       2.48400000      -0.23603111       0.17722402      -0.16922897
Fe       9.81515251      13.47093899      15.10413758       1.94200000      -0.33046646       0.11139141      -0.18339541
Fe      10.40638000       8.50882554      12.41722815       2.37400000      -0.34997944      -0.07879211      -0.09488550
Fe      10.93801020      19.50799821       9.27441960       2.85000000       0.01109160       0.06865535      -0.02156113
Fe      13.25904988       7.77081218       9.05383135       2.21700000       0.06042126      -0.04500450      -0.57293665
Fe      14.39119096       8.84550628      12.68097910       2.33400000       0.17010335       0.05969120       0.09074501
Fe       9.40962723       6.98002649       8.71152114       2.75700000      -0.43260271      -0.18573853       0.09841276
Fe      11.11335653       8.62173776       8.45475915       2.28400000      -0.19689783       0.11243952      -0.02697166
Fe      11.22868566      11.12385629       9.73507147       1.98200000       0.07312413       0.44452817      -0.15716118
Fe       8.77106048      15.28664527      16.24560991       2.76000000      -0.10833299       0.17047483      -0.06367935
Fe      11.04601434      17.29331047      10.25346551       2.40800000      -0.24589149       0.28254982       0.38939655
Fe       8.09688781      14.95965606      11.91504857       2.59100000      -0.15625086       0.02004583       0.32661221
Fe      14.09435697      10.42722441       6.08070073       2.81900000       0.15964468       0.02322698      -0.12921743
Fe      14.70051741       9.25352150      16.61501011       2.78700000      -0.16253082      -0.19179246       0.25407882
Fe      14.76626800       9.35549707      10.26747206       2.48100000      -0.52223745       0.10261651       0.14857100
Fe       8.10004586       9.48439091      12.14949987       2.52200000      -0.12494514       0.02892674       0.37189593
Fe      10.20688091      13.72099067      17.51890709       2.73400000      -0.19944651      -0.10935161       0.14039735
Fe      13.23181767       5.36876563       9.54599743       2.74000000      -0.06287943      -0.22131456       0.07478446
Fe      15.88021050      15.19407156      15.58657295       2.63200000       0.21654039       0.26911060      -0.10863576
Fe      16.25194609      13.14543193       8.99958122       2.41100000      -0.24133286      -0.08773225       0.16761970
Fe      13.87651745      19.58269299      11.47868454       2.88700000       0.33639092       0.06137528       0.18881982
Fe       5.41815607       9.36365799      12.42385645       2.84600000      -0.32153421       0.46958772      -0.06245362
Fe      15.33303531      17.95888505      12.63518951       2.75200000       0.27696242       0.04499356       0.11992569
Fe      10.09827346      16.41450524       6.39823886       2.75600000       0.19062651       0.24406556      -0.27074572
Fe      13.83329972      16.07620327      16.82306236       2.77500000      -0.15044044       0.49715792       0.11697601
Fe       8.96856344      10.28468373       5.81551973       2.87700000       0.11570851       0.03623892      -0.19481698
Fe      12.27065474      17.63113176      15.77500075       2.80100000       0.28999607       0.16106985       0.03116304
Fe      14.15643598      11.12984870      11.99924495       2.21200000      -0.27623197      -0.70328488       0.12728773
Fe      12.67216575      14.08892704      17.78227050       2.65500000      -0.05828735      -0.08009170       0.21915397
Fe       8.79836955       7.91693625      16.04838045       2.82200000      -0.40202021      -0.01723954       0.09798163
Fe      11.77835864      17.27260805       7.85646796       2.57800000       0.10216496       0.04510012      -0.18134920
Fe      15.29256131      10.85784878       8.35817655       2.42500000       0.12256153       0.23122600      -0.40301963
Fe      13.11189435      18.47706674       9.49692669       2.66700000      -0.26528703       0.03830957      -0.33435160
Fe      11.48048640      19.12839980      11.69453190       2.65100000      -0.03596926      -0.12339742       0.05217264
Fe      10.00944991      11.38209921      16.14671815       2.09800000      -0.13708899       0.20232449       0.55059613
Fe       6.72811264      14.02626484       7.55213371       2.84700000      -0.23969319       0.22156240      -0.23872680
Fe       9.54369258       9.15479538      10.14811617       2.56000000       0.10068484      -0.18126306       0.25875655
Fe       9.78023374      15.33214068      13.73045854       2.22100000      -0.42517992      -0.06159986       0.22820932
Fe      13.65671428       8.01443015      14.85855137       2.44900000      -0.21622118       0.13719847       0.21811654
Fe      12.18327048      13.64321481       9.70658146       2.17900000      -0.53322622      -0.29354397       0.02020583
Fe       8.98838891       6.92850067      11.15719700       2.59300000      -0.73147953       0.02185375      -0.02490427
Fe      12.30127556       9.85042021      13.40592167       2.38400000       0.16853609       0.12256373      -0.19297488
Fe       6.50324996      10.73337282       8.02571365       2.86200000      -0.33118738       0.06824018      -0.11106830
Fe      11.97623470      14.56345451       7.16510506       2.52200000      -0.21982525       0.48222677       0.26622059
Fe      11.46880023      15.34399025      15.74161798       2.35900000       0.19809426      -0.11360553      -0.97651502
Fe      12.40517110       7.45725997      12.85736108       2.19400000      -0.19559456       0.09558090       0.11800566
Fe      15.15910591       8.56003798       7.69055998       2.78600000       0.03654666      -0.16984020      -0.11293847
Fe       6.74715803       7.56089303      12.03502976       2.77100000       0.11025434      -0.38399900       0.07351184
Fe      18.23296932      12.06195645      12.41909043       2.71800000       0.28241402      -0.00131611      -0.25133460
Fe       7.79666381      12.27397160      11.63265913       2.45800000      -0.11070478      -0.20263917      -0.43929253
Fe      12.95163957       9.84179184      18.15581491       2.83300000      -0.00387897      -0.30574434       0.12931630
Fe      14.24523158       6.20286429       7.45313372       2.87500000      -0.20427631      -0.06572473      -0.20971839
Fe      10.39468266      13.00814432       8.29762665       2.16000000      -0.41997172      -0.53358453       0.41553114
Fe       9.84694503       5.83264020      15.16664997       2.87500000      -0.13066394      -0.68227348       0.01595794
Fe      17.43369330      13.83177761      13.97050505       2.61000000      -0.01412748      -0.01684532      -0.06863655
Fe      14.93911829      10.39411504      14.55937417       2.50300000      -0.17929385      -0.36749641      -0.13674355
Fe       8.29841763      18.64931188      13.92755637       2.86000000      -0.60045149       0.52666952       0.26413803
Fe       9.02939181      18.93480005      10.74220274       2.84900000       0.19424914       0.07542780       0.00862514
Fe      10.78560373      19.07404179      14.00260964       2.82400000       0.01672773       0.25466799       0.26890757
Fe       6.25654925      11.44900535      13.12845850       2.29500000      -0.24961743       0.14676359      -0.33600835
Fe      12.04498648      12.31776386      11.84712915       2.57400000       0.04400498       0.11783854      -0.02892602
Fe      17.22605420      16.48306574      11.08614586       2.79000000       0.32582809       0.30606008       0.07493577
Fe      10.28420833      10.69715099       7.71151184       2.13300000       0.12362138      -0.24160827      -0.13003522
Fe       8.79076019      16.48703849      10.23455818       2.34000000      -0.10257419      -0.21273625       0.16094794
Fe      12.40299575       5.72677449      14.45798680       2.93300000       0.07319369      -0.13669960       0.40744184
Fe      14.88204603      14.21411619      13.37722253       2.41600000      -0.13775491      -0.36380097      -0.34060713
Fe      13.70216465      12.21453619      18.97374959       2.83600000       0.14740902       0.09218498       0.47573910
Fe      16.67304781       9.83705153      12.42734325       2.62400000      -0.30153661       0.28849345      -0.05298007
Fe      12.75402762      12.18196851       7.47140702       2.50800000      -0.31306326      -0.24723210       0.31445429
Fe       9.14022177      14.35134001       6.72665425       2.56800000      -0.03733524      -0.00275276      -0.03427001
Fe      11.60345388       6.24348064       7.99376408       2.79000000      -0.04431144      -0.29391598      -0.03470462
Fe       5.07829789      13.42535086      13.95483768       2.83600000      -0.10596712      -0.03014303       0.03908026
Fe       7.20673447       7.78828084       9.61983536       2.88300000       0.44155462       0.03575691      -0.08994009
Fe      14.11627465      13.98754057       8.32555979       2.38500000       0.08696485      -0.62307134      -0.22477344
Fe      16.27448455      11.40207136      10.63980672       2.48200000       0.02054941       0.34402816      -0.05288569
Fe      12.59693892       5.16619033      11.92761215       2.79900000       0.32822454      -0.22859226       0.07378120
Fe       9.44307911      17.89781725       8.35033292       2.62100000       0.13295516       0.07016733      -0.03230425
Fe      17.42222478      13.36670219      16.36138578       2.88900000       0.20750754      -0.10489518       0.14820230
Fe      17.97205426      14.97726310       9.21218303       2.81400000       0.17213066       0.12770139       0.05172275
Fe       7.05567750       9.33410864      14.37152768       2.77700000       0.04927513      -0.22023131      -0.21949633
Fe      15.16076947      13.74348723      17.44041520       2.82900000       0.07723135       0.00667137       0.34508971
Fe      10.43359615       9.32801584      17.20566993       2.78800000       0.10372478      -0.19400978       0.05260932
Fe       8.34791686       9.26827996       8.01399568       2.53600000      -0.07187655      -0.19377563       0.08034478
Fe       8.61389493       7.39439490      13.69216556       2.63200000      -0.09061525       0.09241818       0.14714087
Fe      18.00960532      13.25982770       7.46733997       2.85800000       0.05752312       0.07103553       0.01116283
Fe      11.49811731      11.70240722      18.04864414       2.61300000       0.38196815      -0.24830693       0.04235888
Fe      12.93369076      14.77967526      11.90147635       1.73000000      -0.41300563       0.65261809       0.05301961
Fe      18.48231001      12.82845250      10.12490611       2.76400000       0.26804631      -0.37424452      -0.04962326
Fe      12.64770067      16.43681705       5.69784352       2.85900000      -0.16011888       0.18595027       0.08073123
Fe      13.06275669       9.91024637       8.16782363       2.31100000      -0.26834085       0.46352918       0.37289720
Fe      14.63998737       6.32474299      13.26858505       2.79300000      -0.10212581       0.03586892       0.26336046
Fe      16.76493647      14.06386251      11.42224114       2.39900000      -0.57696143      -0.31427535      -0.22253041
Fe      13.97920705      14.41467148       5.91136949       2.67600000       0.27466005       0.02186535      -0.00641944
Fe      13.21854199      18.67920771      13.73489882       2.73600000      -0.11212678       0.40836219      -0.04397867
Fe       8.61214542      11.29417972       9.52598578       2.46600000       0.10129097       0.47662274       0.12076599
Fe      16.18424372      11.24365398      16.87845242       2.85900000       0.09498069       0.00809899      -0.00009991
Fe      10.67604537      15.19080294      11.33149431       2.45000000      -0.01408474       0.01928019       0.38328381
Fe       7.98723898      12.87204467      16.60166692       2.59900000      -0.21140880      -0.05534061      -0.25708053
Fe       7.23882532      18.09592901       9.35043648       2.90600000      -0.43936011      -0.22535523       0.11174154
Fe      11.16174032      14.65241869       5.00000000       2.83400000       0.04205261      -0.25170863      -0.29089005
Fe      17.38320683      11.20150248      14.61294141       2.92400000       0.04883215       0.00199779       0.33335682
Fe      13.66213885      14.15926180      15.48672246       2.16200000       0.03210490      -0.10910105       0.32317245
Fe      13.13065643      17.28052148      11.63412723       2.39800000       0.21971021      -0.10924348       0.30748343
Fe      15.23255703      17.67563720      10.11485106       2.75900000      -0.11740225       0.65247437       0.11549596
Fe       7.14119977      17.33620409      11.84736587       2.83900000      -0.01051528       0.04944018       0.02416091
Fe      11.65572583      10.08634679       5.92559564       2.76700000       0.06907294       0.28604635      -0.02388578
Fe       8.35534281      14.04624152       9.34552486       2.44000000      -0.15195900      -0.30215677      -0.05596374
Fe       9.96998447      12.98053273      10.65995453       1.72700000       0.35772708       0.76601432      -0.52841558
Fe      15.50901080       6.81193326       9.43596271       2.68900000      -0.04726720       0.01650449      -0.06018860
Fe       9.66448261      13.17852911      12.80485661       1.65700000       0.41298092       0.27063588      -0.02353939
Fe       6.55100528      15.55391533       9.97168356       2.87200000      -0.36188568      -0.08998809      -0.01738907
Fe      11.87146441      12.79572621      15.90090115       1.97600000       0.15272313      -0.40366256      -0.17303416
Fe      11.02766343      16.16151888      17.70090838       2.91900000      -0.04546784       0.30669623       0.41639087
Fe       9.05076976      11.43787699      18.28326302       2.87600000       0.02232344      -0.02304512       0.16426494
Fe      12.28754016      10.10041577      15.76016536       2.65000000      -0.01509502       0.17012139      -0.00126671
169
Lattice="23.76120892 0.0 0.0 0.0 23.714672269999994 0.0 0.0 0.0 24.15520653" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="19.102599167896575 3.2398251635853774 -2.824797950182396 3.2398251635853774 24.057274698201116 -0.31008596812060024 -2.824797950182396 -0.31008596812060024 18.775824885496554" energy=-1258.28965209 stress="-0.0004617395113596206 -7.831160957607204e-05 6.827975678822238e-05 -7.831160957607204e-05 -0.0005815017195387602 7.4952597885268065e-06 6.827975678822238e-05 7.4952597885268065e-06 -0.000453840869077797" free_energy=-1258.79280741 "energy_our GAP"=-1264.2050019900903 "binding_energy_our GAP"=-3.9997317322210852 "energy_GAP Dragoni"=-584756.7151486928 "binding_energy_GAP Dragoni"=0.687839593641911 "energy_EAM Mendelev"=-597.5398156965539 "binding_energy_EAM Mendelev"=-3.5357385544174784 energy_Finnis-Sinclair=-617.1115395740829 binding_energy_Finnis-Sinclair=-3.6515475714442776 pbc="T T T"
Fe       6.34176552       9.94553430       8.85664073       2.88500000      -0.13243557      -0.08264731      -0.15134628
Fe      15.32199935      16.47301084      15.48656881       2.43500000      -0.43788749       0.09364339      -0.13128458
Fe      12.24168340      14.28831089      18.62626607       2.93200000      -0.00601133      -0.18607399       0.16569255
Fe       8.09774532       6.36629228      13.37223446       2.77900000      -0.07995006      -0.54047112      -0.03191671
Fe      17.27835750      11.62298659      17.48841639       2.75900000       0.39055165       0.23874547      -0.15635845
Fe      10.40419574      16.88774687      15.48105491       2.70000000       0.08163588       0.41303797      -0.50756230
Fe      11.95829333       7.55597086      17.17058722       2.74000000       0.13319871       0.05514301       0.27140293
Fe      16.20910605      16.73014074       9.20857637       2.85000000       0.21199265       0.04003946      -0.51008953
Fe      16.15087820      15.90921340      17.58917033       2.79400000       0.25145759      -0.17489847       0.20454070
Fe       9.79820728      14.59945543      14.92486161       2.14200000      -0.35148502      -0.08282059      -0.06895935
Fe      12.70761292      10.10212823      13.96713581       2.44400000       0.04594919      -0.04351359      -0.31859471
Fe      14.91247374       9.73434654      15.17104426       2.03700000       0.08770102       0.29078159       0.04086722
Fe       6.80934011       7.91712424      10.02247302       2.64600000       0.05474262      -0.25102329       0.10675915
Fe      14.03329924       6.23062645      16.65802368       2.90500000      -0.01028592      -0.32630750      -0.08655357
Fe      11.77636682       6.98564554       8.55862208       2.75900000       0.16452788      -0.04887810      -0.26809011
Fe      13.94768973      14.72128785      11.89283077       2.53500000       0.28229282      -0.17474831       0.07700516
Fe      14.54971536      12.30836367      11.08822577       2.31100000      -0.03983608      -0.02383016       0.06478971
Fe      18.04582436      15.43266091      12.60015793       2.85500000       0.62324495      -0.03047292      -0.07615371
Fe      12.86558259      16.86094196      15.41510482       2.42100000       0.39252954       0.16331796       0.37291634
Fe      17.54315760      14.04356505      17.56578930       2.79300000       0.37477602       0.09178809       0.31256052
Fe      10.22836470      15.77944089       9.88213287       2.58700000       0.11131462      -0.17713354       0.47965833
Fe      10.24193243      13.18832057      17.22326411       2.58900000       0.28375746       0.16871835      -0.37643189
Fe      14.82366490      10.60503095      12.83597464       2.31900000      -0.10731525       0.40908190       0.24472005
Fe       7.81230615      14.03056981      16.30438675       2.76200000      -0.03315837      -0.14068633       0.26838056
Fe       9.52699920      15.15420910       7.11204784       2.81200000      -0.20590661       0.39773744      -0.08826100
Fe      14.04079221      12.52487210       5.96708573       2.96600000      -0.25239162      -0.13188527       0.20709591
Fe      11.12908885      13.81245727       8.41276699       2.34400000       0.17263488      -0.21806645       0.58790605
Fe      13.89220885       8.35099612       9.55821469       2.47300000      -0.09715627      -0.20487267      -0.66696698
Fe      10.44053138      18.11357886      11.27944189       2.73900000      -0.12896108       0.10602106       0.03038034
Fe      14.19993767       6.59558374      11.55027318       2.69000000       0.23353320       0.24899546      -0.24549194
Fe       5.00000000       9.89125311      11.82721892       2.89200000      -0.61867174      -0.26234185      -0.09511577
Fe      11.65672008       7.82131462       6.07388861       2.85500000      -0.05334173      -0.13256317       0.07640515
Fe       5.87688231      11.97850838      12.91586989       2.66700000      -0.13275620       0.17628663      -0.01638536
Fe      12.98243748      12.77322753      16.99121053       2.47400000      -0.25113524       0.03074671       0.20744111
Fe      10.84595397      11.07506863      16.05771014       2.23700000       0.26544966       0.37350760       0.10851356
Fe      11.42201960      14.32811654      11.53904091       1.79000000       0.11430009      -0.20588456      -0.64956826
Fe      11.06185729       9.11609216      10.02529424       2.33000000       0.44267719      -0.13137109       0.00578162
Fe      14.79727360       8.25787883      13.31400152       2.20000000      -0.12051972      -0.11232999       0.13075425
Fe      11.99942401       6.13162099      15.16020980       2.79800000      -0.31179061      -0.20430582       0.09516480
Fe      14.06754090       6.03176979       9.01881423       2.81400000      -0.16160068       0.03806060      -0.05308096
Fe       9.68899281      15.97144361      12.78025185       2.61000000       0.24631733      -0.33174346      -0.31082106
Fe      14.61319164      12.38458688       8.55373694       2.37700000       0.47706329       0.07648214      -0.61825473
Fe      14.16761354      17.10350380      10.45281997       2.39300000       0.36917687      -0.15805088       0.29981274
Fe       8.70546241       9.32127309       9.50935005       2.29500000      -0.12915775      -0.34797951      -0.30515281
Fe       9.91846869       8.44928895       7.62529517       2.40700000      -0.02578069       0.19485572       0.29229401
Fe       7.60999266       7.91804977       7.75345486       2.91100000      -0.27945375       0.08799876       0.08282748
Fe       9.31394610       6.83751034       9.37471469       2.81100000       0.11518771      -0.04539141       0.01348571
Fe       6.35859646       9.99391356      16.48017691       2.86200000       0.04272863       0.04569133       0.00069128
Fe      12.60149556       7.59346253      13.22622122       2.12200000      -0.50385922      -0.00547507       0.15645842
Fe       5.87651420      14.33794792      14.69634474       2.89000000      -0.43351220       0.21697299      -0.13042284
Fe      11.37450097      11.27467507      18.45719228       2.81300000      -0.27007974       0.30754047       0.05818675
Fe       9.72205903      12.48014301       6.84113886       2.77500000      -0.28872025      -0.11979380       0.04917721
Fe      16.95547044      12.64119537       9.52948662       2.68200000      -0.86001457       0.04163983       0.36093965
Fe      18.60140148      12.95097380      11.41254629       2.94800000      -0.00321950       0.16257787      -0.02910656
Fe      18.49927596      12.74047736      15.73228329       2.78800000       0.23422352       0.11526447       0.04255358
Fe       8.31371873      17.17852324      10.86308190       2.80000000       0.17664590       0.36781761      -0.01324946
Fe      15.19645982      13.47941783      18.29560330       2.84000000       0.08265910      -0.00981791       0.09826710
Fe      16.08492809       6.80834466      10.05379972       2.83900000       0.10922896      -0.16562293       0.31392682
Fe      16.06729223       8.68266085       8.51913305       2.79100000       0.13416985      -0.05585663      -0.16471529
Fe      14.55203414       8.54797421      17.48719023       2.66300000      -0.09257547       0.23352491      -0.04720015
Fe      18.76120892      11.18990714      13.44090196       2.81000000       0.18816542       0.04962017       0.18924039
Fe      12.69054647      15.36449919       9.63925668       2.25900000      -0.12474943      -0.40356905       0.41147303
Fe      16.90503701      11.29059788      11.95218885       2.53400000       0.19552978       0.23446035      -0.15753594
Fe      11.66985961       7.11297886      10.99962060       2.40000000       0.03156756      -0.31327850       0.15811418
Fe       7.17123002      10.02572170      11.40929174       2.41900000       0.58479571       0.05782676       0.14625490
Fe      13.95573278      15.10173873      16.96539564       2.30500000       0.12362622       0.03479653       0.37543731
Fe      13.01539388      10.68682935       9.53763259       2.11500000       0.01646693       0.22201780       0.23723926
Fe      10.36003839       6.85032914      13.48683566       2.32300000       0.09574763      -0.13014378      -0.32976005
Fe       7.87985990      15.92138147       8.74839049       2.80600000       0.01993956       0.40242030       0.09052422
Fe      16.79792964       7.07883884      12.85190221       2.97100000      -0.17875773      -0.19150977       0.11723065
Fe       9.42543481       7.27292615      15.75576360       2.79400000      -0.54556777      -0.06606173       0.25111843
Fe       9.72806093      17.55197504       8.53991615       2.86700000      -0.09134680       0.13920826       0.03600899
Fe      14.19651113      17.54012476      17.43151517       2.89400000       0.07537466       0.18582489      -0.21792848
Fe      16.06748008      16.23197606      11.53195321       2.30900000      -0.11736071      -0.09817268       0.12095913
Fe       6.50092825       7.89292738      12.45425547       2.75500000       0.08031345      -0.17547981       0.10921553
Fe      17.61906655      13.36304537      13.66563479       2.33100000       0.06795184      -0.26130290       0.19264516
Fe      18.68939918      10.24719105      15.66499278       2.81300000       0.12788432       0.16241336      -0.01694263
Fe      16.74232410      17.23128974      13.73130447       2.84400000      -0.00809689       0.46965843       0.14890316
Fe       6.27464066       9.83123646      14.02168817       2.61900000       0.06839736      -0.07521821       0.00519793
Fe       8.68185641       8.79612465      13.51046226       2.45400000       0.14333700       0.45269368       0.21724765
Fe      10.33988345       9.27361334      17.50007991       2.64900000      -0.25967646       0.01130898      -0.11791288
Fe      12.01134044      16.64176390      17.78424432       2.86200000      -0.06955248      -0.01365178       0.09609615
Fe      10.91940360       9.00273016      12.47241416       1.96600000       0.63609167       0.28819083      -0.23954443
Fe       9.12208145      12.39852140      15.10329011       1.99300000       0.02845621      -0.19122304       0.63877541
Fe       8.27314816      10.29621141       7.27233437       2.79900000       0.01895286       0.44866578      -0.25093013
Fe      10.43268102      11.12818766       8.81510380       2.66300000       0.10985370      -0.05816564      -0.13338383
Fe       9.02615293      18.06012209      13.42780955       2.88500000      -0.34943353      -0.05691928      -0.09410932
Fe       8.99462716       7.87825649      11.43617917       2.42200000       0.27047595       0.00060048      -0.20875460
Fe      15.80912284      15.02825462      13.70861072       2.20400000       0.16837363       0.19983607      -0.46711020
Fe       8.84937298      13.77285935       8.92639889       2.07700000      -0.35839903       0.26528203      -0.25729334
Fe      16.99393632       9.29159219      13.86664000       2.25300000      -0.32193099       0.46814167      -0.58141636
Fe      16.10825301       8.79112040      11.29232077       2.43900000      -0.22048979      -0.12138282      -0.04651804
Fe       7.11633307      16.18924834      12.82912973       2.79700000       0.10070834       0.15716105       0.29763426
Fe       8.13343695      11.19865100      13.39968934       2.14200000       0.24840643       0.51845615      -0.35928984
Fe      11.48671794      14.02885530       6.07623573       2.65300000       0.11340506      -0.18182127      -0.45781256
Fe       8.45531225      11.48768052      17.28813922       2.90200000      -0.12974322      -0.21160222       0.34751384
Fe      12.63385699       9.14571528      18.89707263       2.89700000      -0.22517570       0.17207698       0.20659501
Fe       9.50787951      10.60688304      11.39188407       2.20000000      -0.39035099       0.03705864       0.05885373
Fe      11.59307770      12.98721354      14.86717835       2.32100000      -0.17096283      -0.56333370      -0.08279288
Fe      14.33852005       5.96767132      14.04046204       2.86900000      -0.01280335      -0.00941329       0.29278292
Fe       7.64233890       5.91281060      10.99625248       2.86800000      -0.04599654      -0.15710089       0.22100055
Fe      15.81212673      13.60345419      15.93065469       2.66100000      -0.11571576      -0.02408674      -0.06913746
Fe      15.86323731      10.05682821      18.82071653       2.89300000       0.03174458       0.01652075       0.25406423
Fe       7.10617463       7.87818667      15.13438794       2.80900000      -0.24493788      -0.17622412       0.15068767
Fe       7.81781944      12.50645232      11.47034868       2.38700000       0.03905836       0.61692085      -0.25181314
Fe      12.43377112       5.00000000      10.39400286       2.90400000      -0.15449436       0.13752409       0.09534821
Fe      12.02313498      17.70965684       9.50178686       2.70200000      -0.06996125       0.54638848      -0.37408858
Fe      13.81566038      11.86312336      15.01446165       1.99200000       0.24607230       0.03389815      -0.10068132
Fe       9.57503994      15.49963949      17.22277051       2.82400000      -0.12190173       0.23544416       0.45920890
Fe      11.81033776      11.22647843      11.50357104       2.49800000      -0.19181447      -0.11067183      -0.01217365
Fe      15.89910126      14.46484307       7.53745182       3.01000000      -0.29584860      -0.05575015       0.21792300
Fe      14.26751421      18.64741991      14.43903467       2.95900000       0.02212684      -0.16188853      -0.08307300
Fe       6.54722931      13.98566601       9.61864392       2.71700000      -0.39181929      -0.15789006       0.14492314
Fe      18.14536072       7.89088338      15.10607092       2.85800000       0.62800058      -0.71652144       0.22237250
Fe       6.70048269      12.04670105      15.25625659       2.61500000       0.17487154      -0.11188778       0.31013538
Fe      13.36749450       9.25949068      11.55961361       2.30500000      -0.53612964       0.22982670       0.02974812
Fe      13.39360022       8.09716800      15.35281162       2.08300000      -0.03826381      -0.52940787       0.07156796
Fe      15.24972033      12.83391485      13.51131884       1.90600000      -0.34939233      -0.26270405      -0.93604808
Fe      10.99214741       8.73758004      15.06763179       2.50700000       0.27323113       0.51215655      -0.33658898
Fe      12.30126523      11.82897818       7.36588878       2.53300000       0.14912921       0.20819471       0.05505309
Fe      18.39599363       9.17194926      12.00453447       2.89600000      -0.06740811      -0.05822550      -0.00737487
Fe      16.31707705      13.79065558      11.63142838       2.25300000       0.34068499       0.10086595       0.17816809
Fe      12.85422108      12.78710118      12.87596180       2.43800000      -0.20489600      -0.15136473       0.07835166
Fe      12.81097294      10.12401522      16.71175500       2.52200000       0.22169095      -0.40370503      -0.21077622
Fe       9.99990785      13.16075040      12.85060394       2.15200000      -0.40421283       0.11610453       0.26668090
Fe      12.07244165       9.37917454       7.88097849       2.20100000       0.49509809      -0.42231656      -0.17340995
Fe      16.53313161      11.22894479       7.63442868       2.94700000       0.08728007      -0.28423361       0.01172442
Fe      13.42576482      14.21732581       7.59897031       2.19600000       0.34307580      -0.47601209       0.50472228
Fe      13.70199619      14.38038812      14.73975366       2.25200000       0.26672281       0.24140823      -0.22090313
Fe      12.29214031       5.28916882      12.82872217       2.77600000      -0.19447520      -0.43093005      -0.37664689
Fe      13.27605402      15.63016280       5.90053509       2.85400000       0.37060327       0.31550509      -0.65034977
Fe      14.06210566      16.55417880       8.05176507       2.75200000       0.35215249       0.10420734      -0.21884484
Fe       5.94101641      14.18344374      11.98692163       2.78800000      -0.24407608      -0.09116842       0.03284328
Fe      12.13631055      16.49220138      11.67275840       2.11900000      -0.61939277       0.23127010      -0.17771192
Fe       8.06880767      16.18848789      15.03165369       2.81800000      -0.39205462      -0.05564932       0.00522264
Fe      11.82897780      15.29679215      13.76021263       2.33700000       0.06395334      -0.16271368      -0.26237351
Fe      17.60056015      15.25929292      15.34945604       2.88000000       0.20182752       0.13875486       0.17398361
Fe      17.72972616      10.25222729       9.83695264       2.86700000       0.00244409       0.15262837      -0.11315611
Fe      10.00525538       5.45478073      11.59609855       2.86900000      -0.14644348      -0.03599026      -0.19523706
Fe      15.07985252      11.28022583      16.96180633       2.20300000      -0.22347720      -0.14087952       0.26747957
Fe      12.87598034       9.85804688       5.64148749       2.78900000       0.47534735       0.13250572      -0.22915925
Fe       8.60836949       9.98985995      15.53780357       2.39100000       0.14183761      -0.20028706      -0.18867497
Fe      12.98316298      18.71467227      11.89387022       2.82900000      -0.03564682       0.29209633      -0.02089493
Fe      15.07460755      14.63122814       9.64775203       2.46700000      -0.19097253      -0.21324811       0.27534074
Fe      14.21834946      15.83549025      19.15520653       2.88700000      -0.26325870      -0.10721868      -0.10090966
Fe      16.77483920       9.31302278      16.61894604       2.58100000       0.16136849       0.14712773       0.05912713
Fe      15.44457746      18.45079746      12.06106715       2.86000000      -0.11697442       0.42748702       0.18719190
Fe      11.75926481      11.91775192       5.00000000       2.81300000       0.01491457       0.26600469      -0.24125339
Fe      11.54300616      17.81442630      13.57812829       2.62900000       0.08632808       0.21030241       0.16736138
Fe       7.75663777      13.89589176      13.63570321       2.43900000       0.65849633       0.06631437      -0.56991735
Fe      15.39753640      10.53700165       9.84506690       2.36600000       0.16899080      -0.64731944       0.30619796
Fe      14.38115180      10.14801947       7.47172640       2.50200000      -0.10343265       0.30180318       0.41909338
Fe       5.73723119      11.83931962      10.37724207       2.78800000      -0.14554744       0.06214290       0.19844019
Fe       8.00967786      11.61035868       9.27574426       2.33200000      -0.37563667      -0.34578202       0.35284541
Fe      12.69515158      12.98296491       9.94607408       2.04700000      -0.09841683       0.52696426      -0.61249610
Fe      10.50053863      10.97288968      13.66457340       2.18400000      -0.14996492      -0.39705859       0.22209242
Fe      13.82531604       7.75794426       7.17004076       2.85900000       0.14606261       0.14634535      -0.23630972
Fe      13.74937117      11.39079060      18.90038571       2.82300000       0.00888344      -0.27292567       0.18654316
Fe      17.65835153      14.95638150      10.08194257       2.85000000       0.19203018      -0.00637042      -0.40615828
Fe       8.22770693      14.84380505      11.13529994       2.48300000       0.21305821      -0.23946461       0.14792987
Fe      14.08080648      16.75966240      13.18545517       2.45100000      -0.14782917      -0.21255860       0.08583006
Fe      15.81440580       7.39985088      15.41310011       2.61800000       0.22136041      -0.01364163       0.03402971
Fe      11.73507282      14.85853303      16.23754107       2.19100000      -0.13288628       0.30287913       0.50648338
Fe       7.12828472      12.90984125       7.55383780       2.95000000       0.18656432      -0.25306000      -0.38786424
Fe      10.52040627      10.27125205       6.18912379       2.66100000      -0.10018229      -0.15153540       0.00120368
Fe      11.63719085      16.15015634       7.56698560       2.54200000      -0.29825089       0.22736929       0.04819413
Fe      16.61424134      11.42929687      14.89737294       2.46800000      -0.12581821      -0.13181449      -0.04145613
Fe      10.10171016      12.87011951      10.51502086       1.71800000       0.13570259      -0.55841578       0.08576329
Fe       8.02814110       8.52275139      17.32799053       2.83800000      -0.00930586      -0.03356934       0.33435738
170
Lattice="22.67649807 0.0 0.0 0.0 23.94109828 0.0 0.0 0.0 24.747221169999996" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="14.678041522970831 1.7816290965661667 -3.651560686575675 1.7816290965661667 16.26795645327966 3.5786873279231726 -3.651560686575675 3.5786873279231726 13.685994770563184" energy=-1265.70343619 stress="-0.0003521870327369091 -4.2748663980504894e-05 8.761607064888211e-05 -4.2748663980504894e-05 -0.00039033567952560154 -8.586753683330242e-05 8.761607064888211e-05 -8.586753683330242e-05 -0.00032838372072692775" free_energy=-1266.18719929 "energy_our GAP"=-1271.6525303343046 "binding_energy_our GAP"=-3.99953776383202 "energy_GAP Dragoni"=-588216.3523299432 "binding_energy_GAP Dragoni"=0.6905556227884517 "energy_EAM Mendelev"=-601.3384095584652 "binding_energy_EAM Mendelev"=-3.5372847621086185 energy_Finnis-Sinclair=-621.0701048912877 binding_energy_Finnis-Sinclair=-3.653353558184045 pbc="T T T"
Fe       8.12744969      14.79560668      14.49150615       2.32400000      -0.52633928      -0.34188313       0.43620963
Fe      14.46819814      12.29957489      18.71419424       2.66800000       0.11203407      -0.13975416       0.24920211
Fe      12.20042963      18.76606936      12.41892644       2.71800000       0.18174474       0.33848251       0.06799778
Fe       6.77487401       7.39885768      12.62532312       2.79200000      -0.27836341      -0.43238089      -0.02251278
Fe      11.42784605      14.79562236       5.32381772       2.86100000      -0.08328065      -0.09878909      -0.07868556
Fe       6.99575503       9.37892742      16.83494937       2.87900000       0.08596660      -0.24739479       0.02540591
Fe      12.47292855      12.95983262      19.74722117       2.77200000       0.27316092       0.27817953       0.28515394
Fe      10.90270799      18.21593661      10.42329637       2.76000000       0.07249786       0.05995430      -0.12707901
Fe       8.00010977       9.55993643       7.14830421       2.63200000       0.04843412      -0.13993550      -0.32008831
Fe      11.58489690       7.18980585       6.99574637       2.77100000       0.12331957       0.19342075      -0.29012206
Fe       7.80895886      15.28322682      10.39665372       2.62700000      -0.19857286       0.37313443      -0.31521589
Fe      12.07154850      17.17856474       8.61301931       2.71000000      -0.04804482       0.34686220       0.18257717
Fe      14.43737152      13.78015145       8.50924577       2.19000000       0.16838529       0.42617229      -0.45563369
Fe       9.32353150       7.25585526       8.35717057       2.61000000      -0.03659736      -0.10834446       0.33354140
Fe      11.27112282      12.89036493      13.55408933       2.33400000       0.50408327       0.12184313      -0.64834476
Fe      15.35738929      12.56170537      10.34736197       2.14800000      -0.15931133      -0.01491922       0.07455478
Fe      12.17989372      10.00694670       9.51752223       2.25500000       0.31626701       0.44976824       0.35802985
Fe      16.27301930       6.94985103      12.21951766       2.78500000       0.55556980      -0.44455148       0.05881238
Fe       5.56382787      14.54613914      13.66606785       2.88100000       0.00145839      -0.13666408       0.34609220
Fe      14.96786685      16.39401838      17.67435823       2.88000000      -0.00396539      -0.02749650       0.03992493
Fe      10.42046195       9.29595005       8.00841064       2.47000000       0.28826207       0.24456682       0.38601070
Fe       9.36481966      11.95772846      12.22744780       1.64900000       0.42198464      -0.29001901       0.32726479
Fe       7.28634829      11.35152196      10.88751079       2.55300000       0.06719184      -0.18282665      -0.04770909
Fe       6.85921715      16.80062687      14.92134545       2.84900000      -0.30146958       0.31805183       0.21110273
Fe       9.56887950       8.15637772       6.04072272       2.85000000      -0.11211342      -0.08375901      -0.28115359
Fe      16.93533542      12.93597536      16.00308650       2.81300000       0.20026753       0.01368978       0.12316350
Fe       8.32438887       5.40814926      12.16288632       2.87400000      -0.06854876      -0.11688759       0.30327522
Fe      12.74857117      16.96602909      18.49506540       2.80500000       0.16697114       0.29687409      -0.39116279
Fe      11.49274740      12.23259823       5.11629021       2.81200000       0.16333197      -0.14416947      -0.30886834
Fe      15.15067872      12.62031932       6.43927068       2.70600000       0.00389799      -0.29845212      -0.16855882
Fe      11.09035574      15.68154266      16.91128714       2.53200000       0.09538858      -0.08006558       0.14113594
Fe       8.76493936      17.30197769      11.33193286       2.60500000      -0.53504983      -0.23867051      -0.24775475
Fe      11.75696035       8.68332040      13.13362671       1.82900000      -0.28038341       0.33513931       0.33440617
Fe       7.50373950      13.39677835      12.58214722       2.23400000      -0.29244674       0.01867240       0.20808303
Fe      10.93967104       5.41432178       8.44361668       2.82600000      -0.03830297      -0.06039833      -0.00473459
Fe       9.56390907      10.90440852       5.93980316       2.65400000      -0.23467633      -0.28021385       0.20545124
Fe       5.78088359       9.69706717      12.70453198       2.73000000      -0.01888139      -0.17571365      -0.19374860
Fe       6.90288354      14.92837270      16.57782347       2.91000000       0.07459644      -0.01936005      -0.24213413
Fe      15.37703819      13.16927138      14.07333732       2.36600000      -0.57655162       0.04452229       0.17274838
Fe       5.00000000      11.28154114      10.52809282       2.83600000       0.12702338       0.13731715      -0.09924359
Fe      10.70039716       5.00000000      12.88044405       2.90400000      -0.21338302       0.03292042      -0.18086949
Fe       9.00883516      13.85650105      16.54493925       2.39100000      -0.14749571       0.58217208       0.29001581
Fe       8.64014783      14.46782348       8.23644958       2.68400000      -0.48690232       0.05249704      -0.08513210
Fe      12.04397548       7.46909297       9.40065542       2.54000000       0.02228523       0.08545783      -0.30731324
Fe       7.40268919      18.42545102      13.12552753       2.89200000      -0.09367544      -0.03095367       0.02916851
Fe      11.00599070      17.78515608      14.70851896       2.40300000      -0.07317730      -0.08676559      -0.34274447
Fe      13.72612349      12.85066208      12.36798419       2.47800000      -0.35361846       0.01178262       0.02956242
Fe       8.74719832      13.20936919      10.35265222       2.26100000       0.40502670       0.45591625      -0.31853121
Fe       8.92009194      15.26141474      18.42578642       2.86600000       0.30374918       0.04929755       0.25348218
Fe      14.41608932       8.85750190       9.40190290       2.28700000       0.25068921      -0.19328279      -0.46346822
Fe       7.57727670      11.10653696      13.50066085       2.16500000       0.23954477      -0.23193985       0.46341370
Fe      13.22040257      18.84743065      14.66940504       2.91600000       0.00813167      -0.07246260       0.18771453
Fe       7.57291051       8.75478448      14.45058318       2.49800000       0.53713128       0.10660799      -0.23724370
Fe       6.80938762      12.95873561       8.86579825       2.69600000      -0.38359712       0.04367374       0.12279636
Fe      15.35700929       9.03648734      11.66251812       2.12600000       0.35025913      -0.20391162      -0.27141134
Fe      13.86465242       6.49391473      15.74732332       2.77200000       0.23438290      -0.41269825       0.14891021
Fe      10.23380150       6.16865081      10.67799507       2.39700000      -0.03452898      -0.69346663      -0.30734424
Fe      10.20050251      11.05527655      10.28326812       2.36600000      -0.07497079       0.06301207      -0.62907088
Fe      11.46406485      10.71296232      14.97515565       2.35100000      -0.44221531      -0.02026800       0.11433806
Fe      11.07775800      13.26047098      11.14966222       2.04500000       0.43635111      -0.03390398      -0.03852822
Fe      13.96673009       6.81097036       8.22808569       2.98900000      -0.18889709      -0.31635541      -0.03060606
Fe      13.19323042      14.46981220      17.54967932       2.65400000      -0.07327039       0.30786882       0.01533021
Fe      12.05258394       6.47084981      14.30240686       2.35700000      -0.42506186      -0.15891906       0.01001033
Fe      12.59442576      13.33316281       7.08488998       2.46900000      -0.31816481       0.18057262       0.40958270
Fe       9.47137992      14.67924050      12.39079814       2.53400000       0.14588581       0.17099720       0.10511269
Fe      16.65823374      12.53758318       8.35045473       2.83500000       0.22076020      -0.26163638      -0.13331720
Fe      16.58426143       7.95935823       9.95332127       2.96000000      -0.07696507      -0.05980628      -0.28927184
Fe       6.41776082      10.58121872       8.62089637       2.75000000      -0.10818471       0.09353365      -0.19658284
Fe      11.49512563      11.30602587       7.48149862       2.46400000       0.03808258      -0.03246518       0.75205276
Fe      12.21135435      14.81862628      12.41878081       2.04200000       0.12510353      -0.09000820      -0.50236957
Fe       9.82923667      10.00021400      13.40677458       1.94100000       0.02128835       0.13374501      -0.27146868
Fe      14.45117498      16.27819427       8.88307154       2.61700000       0.29285067       0.18498227      -0.03194964
Fe      13.47423647       8.19315937      17.51885910       2.77500000       0.03615265      -0.10426080       0.45062387
Fe      13.00428383       8.72172056      11.33731392       1.67000000       0.24582636       0.55551311       0.19530739
Fe      16.47839885      14.59327152       9.57951925       2.79800000       0.27387106       0.35660521      -0.20881442
Fe       7.88399688       6.45909948      14.63987629       2.84800000       0.13635531      -0.14027241      -0.00915350
Fe      11.84474262      10.91007662      12.12184042       2.68200000       0.31862277       0.05411991      -0.00513186
Fe      11.40237054      13.39572909      15.90488994       2.16300000       0.29374969      -0.50356961      -0.12277019
Fe       9.31792877      17.07862768       8.84440395       2.86900000      -0.11913575       0.00281039      -0.07264058
Fe      15.96635835       6.61438209      14.58912437       2.81600000      -0.09552586      -0.30230841      -0.16266564
Fe      16.50914263       8.91356102      13.69341631       2.68800000       0.07706302       0.25928510       0.33982218
Fe      13.12160382      15.67331137       6.88179569       2.72400000       0.23408254      -0.04236088      -0.14237758
Fe       7.03671249      15.94015725      12.57164424       2.58800000       0.11170572       0.13352312      -0.48285499
Fe       9.85765904      13.32040017       6.51864892       2.53700000       0.37845562      -0.24867210      -0.19069303
Fe       7.58612754      12.29245804       6.59464478       2.86000000      -0.17809773      -0.06388000      -0.01304711
Fe      12.19752625       6.61179031      11.92765204       2.11600000      -0.28395791      -0.30445009      -0.25401293
Fe      10.70084871      13.58204471      18.30496974       2.26000000       0.39933300       0.14603413       0.33490972
Fe       9.03715346       7.87749880      16.86112299       2.84600000      -0.00196631      -0.38888702       0.19136413
Fe      14.00896893      10.15543560      13.57398610       2.59600000      -0.25362358      -0.61734666      -0.26775214
Fe      14.16560110       7.66581580      13.34289063       2.44000000      -0.21495909      -0.26154203       0.10197909
Fe      10.37209216       8.21277357      15.02860613       2.32700000      -0.21448776       0.24832535       0.03336778
Fe       6.70617920      12.91381155      15.00357696       2.51600000       0.12532181       0.31968505      -0.12371860
Fe       5.46051572      12.07816758      12.84102105       2.73700000      -0.18911998       0.21138359      -0.02297142
Fe       9.55498737       7.25391849      12.98668634       2.62200000      -0.04565724      -0.02357583      -0.41452332
Fe      12.73117315      12.44494145       9.80584518       2.25100000       0.00786233      -0.15198957      -0.06966989
Fe      10.68744339      13.26659853       8.74663032       2.26600000      -0.07327954      -0.00503626       0.82820793
Fe      16.75884895      16.64039775      13.03600150       2.83100000       0.09796511       0.45420707      -0.24123157
Fe      13.24034177      12.04782930      14.63477672       2.11200000       0.35641986       0.06325019      -0.16465813
Fe      15.92397949      11.34535781      12.41980233       2.41200000       0.22276506       0.00149367      -0.03371532
Fe      10.83552016      11.12021883      19.23542451       2.71600000       0.08698748      -0.17046076       0.27063279
Fe      16.44574997      14.08694002      12.02631657       2.57900000      -0.08235006      -0.06346675      -0.14938387
Fe      15.69275538      16.52501321      10.90594390       2.69000000      -0.15460781       0.13558379       0.07330090
Fe      14.24876693      14.60749824      10.82366246       2.33700000      -0.24122825      -0.00759734       0.16455179
Fe      10.65009247      15.18441084      14.57136528       2.51700000      -0.19765357       0.31380734      -0.22853541
Fe      13.80409467      10.43193991      16.47165312       2.36500000       0.18653750      -0.27380468       0.15257423
Fe      12.86083104      16.73230639      13.64128455       2.24700000       0.15012937      -0.29240992       0.17297363
Fe       9.24745003      12.56444217      14.56397402       2.44000000      -0.26111424      -0.32528747       0.45087943
Fe       9.06101724      10.10104414      15.69069478       2.36100000      -0.64129654       0.17146093       0.02691629
Fe      17.19474911      14.67348455      14.27113961       2.76200000       0.48531011       0.16772755       0.37472848
Fe      12.95411847      16.69816706      11.02217999       2.39500000      -0.25681602      -0.66396719       0.53143128
Fe      15.92860107      10.86031132      17.40192035       2.94600000       0.07484801      -0.03399006      -0.43592175
Fe      14.12506745      14.88220661      19.67628890       2.92600000      -0.13492659      -0.01001791      -0.51179054
Fe       5.93240874      10.57567262      15.02908319       2.80300000      -0.04163335       0.10328195       0.26535541
Fe      14.55273743      12.77638904      16.36857562       2.32700000       0.49971074       0.29303086       0.06232566
Fe       8.20854094       9.23324921      11.95378584       2.41200000      -0.06913190       0.58764477       0.00519213
Fe       6.21332030       8.99056457      10.49065768       2.69100000      -0.32267689      -0.08735825       0.08333584
Fe      15.93939674      10.91932580      14.94834083       2.57700000      -0.22912282       0.41151079       0.37224916
Fe      17.66577840       9.79260918      11.67294775       2.91300000       0.08758914       0.01621529      -0.05401579
Fe      16.38118959      10.44549001       9.71093111       2.63900000      -0.35853062       0.03077926       0.16565487
Fe      15.20406173       8.62510663      15.68058994       2.68200000       0.08453811       0.09069056      -0.10407826
Fe      17.66801525      12.31385286      13.65513671       2.90100000       0.27971084      -0.17530277      -0.17383908
Fe      15.48483635      14.96526241       6.87242809       2.88600000       0.06791727      -0.09210823       0.02661140
Fe      15.23213149      17.32831100      14.87517309       2.90400000      -0.25245573      -0.33560881      -0.15165221
Fe       9.81445447      18.94109828      12.83469601       2.84500000      -0.10318148       0.35284590       0.17178388
Fe      10.74410224      15.46178419       7.55398814       2.51000000       0.36926959      -0.17940430      -0.10912364
Fe      14.02740972      10.81525794      10.94229012       1.91800000      -0.12008017      -0.30448931      -0.06308559
Fe      13.10552928      14.50080932      14.78135737       2.43800000       0.31709947      -0.13291860      -0.22422207
Fe       8.47368025       9.44713600       9.49767924       2.41100000      -0.21983185      -0.04247902       0.28878901
Fe      14.76929471      15.41712577      13.11402295       2.45500000      -0.32472877       0.01742440      -0.20716687
Fe      10.00548693       5.74193172      15.20069544       2.83300000      -0.03448438      -0.13258648       0.10702041
Fe       5.91391421      13.73766022      10.96897851       2.81400000      -0.25392296       0.00735304       0.11320630
Fe      10.82199262      16.71814694      12.34397794       2.21400000       0.59024806       0.18880035       0.41863678
Fe      11.51263594       6.99341767      16.83836212       2.80800000       0.01810798      -0.07770232       0.01586886
Fe      10.11618368      11.66113272      16.95137544       2.22400000      -0.35190576       0.43285108      -0.12058286
Fe      12.39193349      11.99918403      17.46748030       2.29600000       0.14759573      -0.39003216      -0.18648436
Fe      15.83280532      14.12726022      17.96307582       2.82900000      -0.19745502       0.02353324       0.26118659
Fe      12.46204661      14.87499460       9.27598176       2.32000000      -0.26688215      -0.37855812      -0.03414747
Fe      11.49623105       9.55528552       5.69776712       2.72900000       0.12156315      -0.32355920      -0.39496129
Fe       9.00282677      16.80991928      13.79558754       2.23500000      -0.17688368       0.31214060      -0.33228625
Fe      11.30329929      18.43295933      16.79784531       2.86300000       0.17829590      -0.15586259       0.45776636
Fe      10.93775976       8.45838151      19.04445331       2.93400000       0.03813786      -0.10121454       0.20036460
Fe       9.00743842      16.61093164      16.30676718       2.66900000      -0.21182006      -0.25102263      -0.03945145
Fe      13.80675362      18.42958985       9.95753378       2.87000000       0.17980187       0.31800378      -0.07611983
Fe       8.86121268      11.64832442       8.37943378       2.47000000       0.26188135      -0.18570282      -0.25168581
Fe      15.29023124      15.03196055      15.73733268       2.50900000      -0.15111255       0.36207897       0.30579220
Fe      14.56718381      18.01886379      12.48196734       2.80800000       0.29816195       0.05715211       0.22893624
Fe      13.06824169       9.05325913       7.46454244       2.54500000      -0.35211173       0.29116429      -0.30556752
Fe      11.54062628      15.38988612      19.54588983       2.79700000      -0.31300483      -0.40422121       0.02331124
Fe       8.76976258      18.72876761      15.27118977       2.97000000       0.04097113       0.20395879      -0.20483725
Fe      13.55994383      13.69921858       5.00000000       2.87100000       0.10754157       0.03569809      -0.00632214
Fe      12.80101035       8.61167156      15.22659107       2.32100000      -0.13075214       0.06414978       0.23759217
Fe      13.12421313      16.71206785      16.07882777       2.54500000       0.13270589       0.25073845       0.02487781
Fe      14.21611393      11.27609021       8.34982121       2.48300000      -0.29531134      -0.11488791      -0.14234815
Fe      10.23282241      17.27621607      18.51873254       2.82200000      -0.27481957       0.00246385       0.19681155
Fe       7.67576324      11.76764177      16.83252846       2.61900000      -0.25394567      -0.19402371      -0.07100889
Fe       8.54174105       5.19301417       9.43510772       2.94900000      -0.11636703       0.24921795       0.14256151
Fe       8.73022138      12.41543526      18.89643764       2.89100000      -0.20131854       0.11853374      -0.06612086
Fe       6.92530813       7.85087929       8.45364783       2.90700000      -0.07716623      -0.23288419       0.12910698
Fe      12.64511900       5.15669754      10.08729758       2.92500000       0.04179680       0.12945279       0.07435896
Fe      11.29860205       9.48987962      17.14104049       2.47900000       0.09098186       0.45344935      -0.70827088
Fe       8.95802244       9.93385086      18.24862128       2.76100000       0.00451538      -0.02665228       0.04005349
Fe      15.53886707       9.66698615       7.40272911       2.96400000       0.00218132       0.07133082       0.08224585
Fe      13.44008540      10.99495764       5.95179808       2.76400000       0.35041695       0.42246800      -0.08055061
Fe      10.39737528       8.61350132      10.89227998       2.62600000       0.33691265       0.13540265       0.17056866
Fe      13.06203406      10.19499622      18.88525994       2.80800000      -0.27150760      -0.13105499       0.15438692
Fe       8.01922565       7.23853792      10.58740944       2.42000000       0.34899965      -0.12115853      -0.21104223
Fe      17.67649807      12.25699790      10.94450533       2.88900000       0.12157879       0.08883143      -0.12059940
Fe      10.40323818      15.53895368      10.17781021       2.53100000      -0.26197553      -0.27504180       0.03940722
Fe      13.98605343       5.36893897      13.03358443       2.99000000       0.12637351       0.43387049       0.04526363
Fe      14.39495535       6.72361677      10.72853290       2.67200000      -0.06639670       0.14391003       0.24175104
171
Lattice="24.392861930000002 0.0 0.0 0.0 23.748177799999997 0.0 0.0 0.0 23.697640579999998" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="14.937281948600056 4.812441741432258 -2.717749436653914 4.812441741432258 15.171177530129727 0.15639105026897682 -2.717749436653914 0.15639105026897682 11.446474676871652" energy=-1272.5956322 stress="-0.0003549157705946723 -0.0001143455332087692 6.457480945411635e-05 -0.0001143455332087692 -0.000360473222803377 -3.7159136656402275e-06 6.457480945411635e-05 -3.7159136656402275e-06 -0.0002719727989679576" free_energy=-1273.11435059 "energy_our GAP"=-1279.1286372644913 "binding_energy_our GAP"=-3.9995131903128396 "energy_GAP Dragoni"=-591675.9040238499 "binding_energy_GAP Dragoni"=0.6937398114987445 "energy_EAM Mendelev"=-604.1832909222309 "binding_energy_EAM Mendelev"=-3.533235619428251 energy_Finnis-Sinclair=-624.4739815041314 binding_energy_Finnis-Sinclair=-3.651894628679131 pbc="T T T"
Fe       6.97038383      10.55778343      16.60597988       2.70400000      -0.12558081      -0.03812333       0.07930823
Fe      13.81020945      14.00479907      11.46892331       2.57600000      -0.05324319       0.34486459      -0.11955866
Fe      16.40378678      17.51308260      13.94227952       2.95300000       0.12717906       0.00545638       0.12148240
Fe      16.35530241       5.84730634       9.76051964       2.79100000       0.06459845      -0.49645645      -0.34615774
Fe      10.52668643      11.30354242       6.15390522       2.78100000       0.01726789       0.17751694      -0.20064568
Fe      11.26971083      12.23625431      18.41277304       2.68500000       0.02277169       0.67352135       0.01883591
Fe       7.53860863      12.42453911      12.82989228       2.57900000       0.07928462       0.07593093       0.02844890
Fe       6.99426840      13.08060313       8.54821696       2.93900000      -0.20612807      -0.04924512      -0.40092546
Fe      12.62791514       8.43468091      18.56600697       2.93700000       0.10962089      -0.35477937       0.05821451
Fe      17.14548439      10.30294918      11.84167301       2.34700000       0.12751380       0.04412888       0.39572592
Fe      15.23389099      10.40571782      18.02683530       2.92600000       0.10697939      -0.05540629       0.30890986
Fe      14.24722445      15.41404043      18.50633465       2.86500000      -0.29802147      -0.14153427      -0.09296263
Fe      13.12995653      12.29757271       9.47533516       2.13900000       0.01487568       0.59151099       0.27848825
Fe      10.71344936      11.08390705      16.33779920       2.30200000       0.29390626      -0.31775137      -0.26507683
Fe      16.91660908      11.75887664      16.36143049       2.82400000       0.06188982       0.06228771       0.27770490
Fe       8.96190508      11.38515909      17.92045789       2.61100000      -0.42373982       0.33865820      -0.18141498
Fe      11.14118591      11.70544037      13.95018854       2.34900000      -0.20037420       0.10185650      -0.15342954
Fe      15.47859206       5.40379394      11.91045490       2.72900000       0.20484914      -0.09416878      -0.31496414
Fe       7.51429235      13.05532219      17.08342749       2.86500000      -0.28382733      -0.25499805       0.35011495
Fe      12.65023011      17.11824606       8.62775904       2.73300000       0.44547909       0.24145355      -0.43001686
Fe      10.34428721       7.93005657       8.14085251       2.37600000       0.16343087      -0.11761705       0.38668680
Fe      12.88230307      16.39821771      12.79836535       2.48700000      -0.38675374      -0.09472124      -0.24812945
Fe       8.84870115       9.70641888       9.72939665       2.51300000       0.13845139      -0.14963624       0.04790678
Fe       9.79004132      13.63398578      14.12144193       2.21500000       0.17958813      -0.53910910       0.11044905
Fe       8.91139645      11.76620155       7.97355292       2.52600000       0.24493672      -0.07332621       0.51098881
Fe      10.94299989       9.57295480      10.93118602       2.43200000      -0.20737865       0.19501760      -0.40385771
Fe       8.74211202      17.32137135      13.12662617       2.69500000       0.01202063       0.37822377       0.08486905
Fe       8.78836999       9.57585529       7.13087725       2.84800000      -0.11566715      -0.18417966      -0.15084812
Fe      12.60419825      16.85214755      16.79931924       2.91100000      -0.08440805       0.06588038       0.24313867
Fe      11.37583799      12.95370990       7.92357794       2.50300000       0.17563695       0.19184676      -0.08570743
Fe      11.59960619       8.68422605      16.40875363       2.32400000       0.01700045      -0.14820502       0.50268802
Fe      17.62154319      13.40635526      14.69305125       2.77400000       0.37713913      -0.05718123       0.67424215
Fe      13.90231492      14.92853226      16.24105363       2.14900000       0.05993551       0.26149449       0.23836924
Fe      15.43798492      13.82718146       9.11745547       2.51000000      -0.41760099      -0.12232802       0.22359200
Fe       9.66310548       5.73326967       8.97934581       2.88900000       0.17833597      -0.42015608      -0.17437278
Fe      15.25642547      15.80033868      12.74813892       2.27400000      -0.09810447       0.14699021       0.04102120
Fe      14.39048733       6.63912034       8.04438797       2.78400000       0.08628001      -0.09532412      -0.24692128
Fe       8.54963981       7.44352637      14.39346690       2.33800000       0.10001851       0.06324758      -0.19122490
Fe      18.37027165       9.33569766       9.96655014       2.59000000       0.10546597       0.07697552       0.03566297
Fe      15.18987435      10.75043907       6.30403231       2.71000000      -0.18508098      -0.02104350      -0.34816684
Fe      18.92220663      13.51483589      10.86134938       2.73600000       0.48909702       0.00640060      -0.28333756
Fe      13.76911494      14.45007279      14.01371712       1.67300000       0.22498795       0.27847661       0.19641240
Fe      18.51344756      15.86370800      10.65334920       2.83200000       0.12875227       0.12391381      -0.22623531
Fe      12.78951751       7.65728038      14.35419365       2.58300000      -0.09173074      -0.04700783       0.30713905
Fe       8.83460119       8.71212166      12.21027521       2.38500000       0.48138688       0.25950977       0.34519271
Fe      14.65251383      18.13694958      12.36719389       2.67100000       0.03158447       0.29390820      -0.03749899
Fe      11.05027329      17.37554107      14.68656428       2.76300000       0.20102949       0.45393354       0.02669978
Fe      12.62654070      10.32429902      15.16422426       1.76700000      -0.14599672      -0.55292251      -0.04059099
Fe      12.31503283       9.65902304      12.88881343       2.40900000       0.28489083      -0.04570577       0.18381499
Fe      12.88484567      10.54561361       5.00000000       2.87500000       0.09584178       0.34984708      -0.17666988
Fe       8.53549149      18.17521797      10.92162145       2.85900000      -0.08703218       0.08523564      -0.25648588
Fe       6.72300345      16.28500175      14.01910567       2.84700000       0.09132302      -0.06360333       0.13165641
Fe      15.21009165      13.14991119      15.36199707       1.89100000      -0.01414699       0.20177329       0.41200297
Fe      15.72314111      13.49693998      13.08594213       2.21200000       0.14509148       0.22271638       0.17063016
Fe       9.13447377      15.85251829      15.02941478       2.57800000      -0.05522643       0.11075404       0.09594039
Fe      18.71022922       8.48086544      12.48482804       2.92800000       0.08121589      -0.00842944       0.16723102
Fe      16.13252635      11.23541510      13.96581360       2.42900000      -0.38755608      -0.02874361      -0.36078321
Fe      17.64404670      15.24849783      12.93666940       2.83700000       0.36401018       0.04476006       0.14546402
Fe      16.58667510      14.42758824      11.01135673       2.50300000      -0.21905229      -0.43228883       0.10883697
Fe      10.49072582       6.71475190      15.63487957       2.64500000      -0.13861853       0.46431080      -0.46941807
Fe      10.81221937      17.92039059      12.03148891       2.59500000      -0.02349107       0.17116710       0.03551911
Fe      17.89473153      13.96491639       8.70699439       2.75100000       0.28764592       0.46639826       0.15755287
Fe      13.98467057      17.08054176      14.75590085       2.66500000       0.10881709      -0.34817570      -0.05036651
Fe      14.71582556       7.46654615      12.78979883       2.40100000      -0.47959600       0.33111318       0.18955288
Fe       8.70422141      11.72670880      15.24029677       2.45100000       0.07035724       0.02889338      -0.04514280
Fe       8.24141898       6.87107807      16.68062681       2.84800000       0.09275545      -0.20959975       0.41206885
Fe       7.85562575       9.81765812      14.19719925       2.47000000      -0.20109614       0.62161731      -0.35285267
Fe      16.02176414      14.29560550      17.34020211       2.88900000       0.33915233      -0.07181518      -0.10908936
Fe      19.13942022      11.61681622       8.82213800       2.89200000       0.28509981      -0.04485217      -0.16136632
Fe      12.44185109      15.04751450       6.84243625       2.86900000      -0.35046539       0.05181833      -0.29444850
Fe       5.05701385      11.77011033      12.66731705       2.83500000      -0.16570653      -0.23458218       0.27530297
Fe      14.94817229       9.05560308       7.99080043       2.24600000      -0.79870937       0.14610098       0.19987348
Fe       8.01217249       8.91414248      18.33799581       2.92300000       0.00507877       0.10040619      -0.22456406
Fe       9.08813578       9.16295073      16.38197853       2.46200000       0.20823323       0.02590544      -0.27585157
Fe      10.71270283       5.33853241      11.48470579       2.86500000      -0.13067088       0.29110590       0.06629659
Fe      17.24466036      11.89952787       9.94625460       2.46900000      -0.49790948       0.38969680       0.40110924
Fe       8.32711212       6.39050344      11.98522650       2.77600000       0.03366400      -0.46447595       0.13933478
Fe      12.87692670      18.26075818      10.80239794       2.69400000       0.06528053       0.29242179       0.12307868
Fe       7.54664970      14.11866500      14.99143012       2.49500000      -0.22632308      -0.49945481      -0.16588615
Fe       9.41778415       5.33098420      13.83604685       2.85500000       0.22845881      -0.35226375      -0.10372309
Fe      16.60389235       8.82054080      13.62655101       2.13200000      -0.16056737      -0.09051685      -0.52863331
Fe       7.18805974      14.21088600      10.70311851       2.64000000       0.54911309       0.10001208       0.39296424
Fe      13.75899359      11.94280779      13.60705490       2.63400000      -0.01839066      -0.18343180       0.01884201
Fe       6.60024868       7.92810322      13.09142576       2.75400000      -0.35640692       0.03212346      -0.09376221
Fe      12.61380892      18.74817780      13.47877641       2.86600000       0.16479207       0.27929564      -0.08263315
Fe       5.91411324      14.17605745      12.93993789       2.84900000      -0.10730570      -0.13538806      -0.07530369
Fe      12.05787932      14.42598083      17.74470870       2.67400000      -0.53187114       0.22457267       0.07408432
Fe      16.76415436      12.38152097       7.25050645       2.67600000      -0.09216135       0.20844875      -0.19988841
Fe      11.69239210      15.19768447      15.14391780       2.51300000      -0.03416249      -0.25336473       0.22270442
Fe      12.27345652      12.84597784       5.61345552       2.80900000       0.22912154      -0.02971681      -0.08581261
Fe      14.42873624       5.50135179      14.17416208       2.84100000      -0.41562636      -0.24745440       0.19382786
Fe      12.29297320      11.79866209      11.72250797       2.45400000      -0.19305307      -0.34721228      -0.24949535
Fe       9.49924472      10.98490050      12.35102472       2.44900000      -0.35281161      -0.27404235      -0.17279752
Fe      16.86564751       7.84091093       8.65536210       2.71100000      -0.06677932      -0.60010692       0.01049820
Fe      13.03808483       5.78096233      12.01129726       2.52100000       0.16056290       0.06707094      -0.18723968
Fe      11.28945920       9.05547803       6.25673381       2.69700000      -0.06326805      -0.16448810      -0.25905915
Fe       9.88388337      13.59171174      16.50825387       2.45600000       0.00346830       0.07034610      -0.36077885
Fe       6.94379942      10.24313445      11.73561959       2.44200000       0.84271919       0.19043252       0.18467357
Fe      14.11259297      13.18427940       7.18176400       2.40600000      -0.35080987       0.20140179       0.21083920
Fe      12.40307445      12.85702120      15.79924417       2.70900000       0.49708186      -0.07313865      -0.13358539
Fe      12.87122611       6.48309339      16.42428079       2.95800000       0.26540197       0.19065137      -0.23721847
Fe      10.89364237      10.31750282       8.36173012       2.38700000       0.62613909      -0.23982046       0.01421491
Fe      12.82429222      10.65979869      17.64120992       2.43800000       0.01553383      -0.39462413      -0.25807743
Fe      10.54703557      11.83155652      10.00602729       2.16000000      -0.16205680      -0.74539563       0.58905150
Fe      15.86489944       9.62095665      10.03541655       2.26600000      -0.08793085       0.35829308       0.01274469
Fe       8.15697018      11.92117762      10.38523895       2.34600000      -0.13673279      -0.02629362       0.22169407
Fe      16.15012486      14.57886509       6.80834025       2.86600000       0.39256987       0.10435409      -0.06017617
Fe      10.64189063       9.80907758      18.51281316       2.73700000      -0.33090114      -0.13850870       0.32223360
Fe      14.97483775      18.13625804       9.42351868       2.88300000       0.01760042      -0.00116275      -0.04866689
Fe      14.47012957      16.19224793      10.45480090       2.51800000      -0.11451235      -0.53971346      -0.04036369
Fe      16.76303352       7.69198285      11.34983328       2.36700000      -0.34192099       0.11405489       0.15915004
Fe      13.24419190      10.05956951      10.07816219       2.48400000       0.20778364      -0.01719782      -0.23714076
Fe      14.88333654      12.77021608       5.11820186       2.93900000       0.02288644      -0.15065230      -0.03441290
Fe      16.67313217      16.04326110       9.07396498       2.69500000      -0.24464379       0.07779171      -0.31425433
Fe       7.09439754       8.08055463      10.59661503       2.72700000      -0.08194601       0.06090559      -0.13491876
Fe      13.10950650      14.62245454       9.05219703       2.22100000      -0.37361920       0.10432941      -0.04349755
Fe       9.23919761      13.81104686       9.32762008       2.34500000      -0.13125267       0.49761009      -0.66955752
Fe      12.97657300      10.89321473       7.29625504       2.59700000       0.21328549      -0.28188871       0.41391554
Fe      14.63100071       9.77193634      12.04135564       2.39800000       0.36976648      -0.50655477       0.61452760
Fe       6.27484818      12.10319217      14.85521444       2.71600000      -0.14815582       0.02135076       0.12900113
Fe      10.32983381       9.30851283      14.31555606       2.55100000       0.35990243       0.15421312      -0.02497109
Fe       8.18716133      16.02976385       8.92141074       3.03300000       0.17919279      -0.13062368       0.25000606
Fe       6.64312778       8.37410009      15.74948965       2.77900000      -0.11523224      -0.13260368       0.03562800
Fe       9.79447739       7.42107996      10.41049726       2.32100000       0.03887136       0.03013419       0.39120457
Fe      14.51645608       7.46080838      10.25955983       2.56300000       0.06800294      -0.12047556      -0.42897422
Fe      10.48118299      17.76351132       9.58790723       2.82000000      -0.13838285       0.09907793      -0.28940156
Fe       9.60572602      13.96600919       6.87007734       3.00400000      -0.10441295      -0.09983779       0.06934093
Fe      17.19225409      10.18378109       7.99475565       2.69400000       0.22451238       0.04867008      -0.38366751
Fe      14.01370469      12.83106486      17.72748373       2.80200000       0.42156732       0.17039378       0.24639619
Fe      10.54226416      15.68592858      12.95072907       2.31600000      -0.17105357      -0.21662051      -0.35984982
Fe      10.74818789      15.50764897       8.54255548       2.59900000      -0.18479687      -0.00628326       0.08849518
Fe      15.25763224      16.82084474      16.84115593       2.92400000       0.20801737       0.14198381      -0.12160407
Fe      13.60004236       8.49045083       6.15524628       2.79600000       0.27996218      -0.09893148      -0.29966345
Fe      10.22981877       7.51652884      17.99024171       2.84600000      -0.12769203      -0.20316608       0.13873815
Fe      17.02512995       6.45982317      13.49923359       2.85400000       0.04160347      -0.25663700      -0.06047234
Fe      14.59264222      11.15648249      15.98473684       1.62000000      -0.12711133      -0.37852500       0.26270778
Fe       9.52949292      13.88544512      18.69764058       2.93400000       0.16583269      -0.20211272       0.12755531
Fe      18.28402992      10.41993410      14.23693596       2.91100000       0.44843066       0.14341284       0.09435482
Fe      11.92418501      16.09269859      10.67844974       2.31600000      -0.19180477      -0.63031068       0.50138930
Fe      14.12907169       8.62001129      16.67174897       2.57300000      -0.55157277       0.51347259       0.00429241
Fe      12.12906374       6.56718559       7.04577335       2.91300000      -0.11587810       0.15258781       0.07496552
Fe       5.51624676       9.85950927      14.08742869       2.74300000      -0.06528436       0.11445469       0.14225736
Fe      17.77216983      12.46779842      12.57180232       2.33500000      -0.12464643       0.14051402      -0.55738735
Fe      12.45933828       7.91018635      11.27189955       2.46400000      -0.31731454      -0.36574298      -0.06132073
Fe       9.62129400      13.29897154      11.75881912       2.04500000       0.24488605       0.58711764       0.09929176
Fe       6.71008381      10.31646499       9.10586909       2.93900000       0.21795795      -0.20043217      -0.40298647
Fe      11.89639349      13.83379284      12.99753312       1.90000000       0.17361565      -0.45775491      -0.25663551
Fe      11.41929038      13.86886873      10.48288784       1.83500000       0.00157415       0.66963795      -0.00610762
Fe      18.55044170       6.95939372      10.16641872       2.87600000       0.38777621      -0.00315868       0.09348652
Fe      16.14766158      15.39765299      15.04343501       2.60000000      -0.48620155      -0.14325858      -0.16290025
Fe      16.44733657       9.43200366      16.01172254       2.61700000       0.32996421       0.15998170       0.08358251
Fe      10.71810563       7.24489490      12.95517486       2.53600000      -0.00113243       0.09799906      -0.46548059
Fe      18.11496639       7.89980807      15.15062945       2.94600000       0.20564615       0.14447654      -0.19988711
Fe      10.29585225      15.92468870      17.05759691       2.82200000       0.14818837       0.33228913       0.39875537
Fe       6.93871214      16.48354597      11.56442044       2.87100000      -0.39207858      -0.00088530      -0.35653394
Fe       5.00000000       9.24996163      11.75528017       2.90300000      -0.67276029      -0.04239431      -0.24432935
Fe      15.13370862      11.96187379      11.24926913       2.61700000       0.17197815      -0.15326121      -0.32575560
Fe       9.38598096      15.89745852      10.85940927       2.48600000       0.12365054      -0.24983071      -0.11120209
Fe      19.39286193      11.05472042      11.26592464       2.89800000      -0.08284228       0.14772151       0.22661206
Fe      14.04806856       5.00000000       9.88068801       2.87800000      -0.03994891       0.02069807       0.13645448
Fe       8.23594625      14.89354809      12.80936467       2.18600000      -0.28379101       0.10513095       0.21746190
Fe       8.02859346       7.65833882       8.43490709       2.85300000      -0.27017396       0.13729589       0.07363474
Fe      15.50710681       7.25741651      15.27269390       2.68600000       0.13482682      -0.26428155       0.15203978
Fe      12.67241393       8.47639429       8.42227617       2.44700000      -0.35603542      -0.18054538       0.62650820
Fe       5.81864072      12.15186426      10.48677579       2.76900000      -0.36387673       0.25089494       0.30546278
Fe      15.11006756      11.43455501       8.71930518       2.21600000      -0.19254469      -0.57193040      -0.29551030
Fe      11.85737508       5.38449089      14.06776459       2.77100000       0.03130438      -0.24393092       0.19527153
Fe      14.53318700       9.38247170      14.40154849       1.93600000      -0.56620465       0.45037009      -0.45130714
Fe      16.56885882      17.15133253      11.30392973       2.71500000       0.69440970      -0.06849026       0.06941400
Fe      14.58427380      15.97799271       7.83025757       2.63600000       0.18753973       0.14803174      -0.04205151
Fe      12.02949398       6.22919425       9.45706636       2.61100000       0.11364620       0.37925757       0.20613235
172
Lattice="23.722458120000006 0.0 0.0 0.0 23.56272039 0.0 0.0 0.0 24.717243030000006" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="19.93176033408838 3.9628170466052133 -7.798855195748221 3.9628170466052133 17.173884012751277 0.05078716232243428 -7.798855195748221 0.05078716232243428 16.518596515394183" energy=-1279.66963496 stress="-0.0004913422401625898 -9.768828103473971e-05 0.00019225130737845805 -9.768828103473971e-05 -0.0004233572199183098 -1.251965591033545e-06 0.00019225130737845805 -1.251965591033545e-06 -0.00040720358263262956" free_energy=-1280.20607938 "energy_our GAP"=-1286.6318823296017 "binding_energy_our GAP"=-3.9996466823864623 "energy_GAP Dragoni"=-595136.0310674667 "binding_energy_GAP Dragoni"=0.6935419183046179 "energy_EAM Mendelev"=-607.5956168431804 "binding_energy_EAM Mendelev"=-3.5325326560650026 energy_Finnis-Sinclair=-628.2524653977578 binding_energy_Finnis-Sinclair=-3.6526306127776613 pbc="T T T"
Fe      16.94680022       6.76705898      10.10033912       2.84500000       0.25627692      -0.21480852      -0.05300664
Fe      13.18298640      12.46380392       7.03207965       2.28700000       0.39257297       0.22061974      -0.33697656
Fe      13.27174334      17.48344536      10.71261585       2.67800000      -0.11193738      -0.02382387       0.30344390
Fe      13.85703913      12.21472163       9.75468436       2.35000000      -0.71780959      -0.15938288       0.00564116
Fe      14.83774806       8.66717870      13.24711786       2.35900000       0.19994937      -0.42775783       0.10637546
Fe      14.67525195      14.77404571      16.04447825       2.39500000       0.01510491      -0.42478463       0.23984309
Fe      12.10950649      13.77334819       8.87901621       2.33800000      -0.30506271       0.30528334       0.58808448
Fe       8.61176357      14.10400215       7.79161086       2.32900000      -0.23540618       0.07073625      -0.28030343
Fe      10.79853115       9.20408805      19.11396693       2.80600000      -0.35981461       0.06700468       0.18427865
Fe      11.12963640      17.74869542       9.11631709       2.91700000       0.14408431       0.01089614      -0.07645862
Fe       7.04895995       8.34519735       9.34701657       2.71700000      -0.21381574       0.12183318      -0.04469393
Fe       6.41243344      12.97546799      16.26633310       2.79700000      -0.05728459       0.14949424      -0.00287812
Fe      14.90457656       7.02913209      15.13690572       2.91700000      -0.07699183       0.18768641      -0.06476258
Fe       9.48986017      14.36483791      10.12976250       2.37200000       0.66863613      -0.09324841      -0.21787404
Fe      16.08871665       8.79622623      11.10279485       2.28100000      -0.01241276       0.21548546       0.03321047
Fe      14.07872867       8.16561295      17.18012695       2.67000000       0.34854408      -0.00344370      -0.58773272
Fe      15.31224982      10.21428158      18.03735660       2.86500000       0.11149777       0.05219321      -0.00427811
Fe      13.00560534       5.49111300       9.12964511       2.82600000       0.17455031      -0.31107425      -0.27077121
Fe      12.20617369       5.86169929      11.38419677       2.66500000       0.06499434      -0.33211976       0.39581179
Fe       6.69983610      11.20946115      14.67208530       2.49100000       0.09386044       0.27702224       0.13066188
Fe       8.45337449       6.56941458       7.98691845       2.95500000      -0.22855989      -0.33869251      -0.27642032
Fe       7.36535429      12.73976471       9.78158740       2.54000000       0.05468610       0.09509328       0.08724351
Fe      17.12433795      16.64328626      12.11439628       2.78700000       0.38587620      -0.07121514       0.08412346
Fe      11.79821128      17.29766549      15.62832402       2.78100000      -0.37467644       0.44215981      -0.25984489
Fe      17.26443903      12.43090857       6.54688814       2.85200000       0.10443227       0.00515291      -0.49987179
Fe      13.16694042      16.07263309      17.31958775       2.82800000       0.42779635       0.23604101       0.41161774
Fe       9.71274071       5.92835935      14.86998850       2.87000000       0.20837176      -0.15622971       0.17471446
Fe      10.65982236      12.84176315       6.92391222       2.52000000      -0.09567781       0.12962441      -0.34760232
Fe       6.94208564      10.53523377      10.91242325       2.05400000      -0.22607326      -0.78970275       0.06323861
Fe       7.82522517      14.59393663      11.63879042       2.20200000      -0.80293479       0.78287078       0.58702723
Fe      16.07716937      14.49098528      12.19847077       2.46200000      -0.03204918       0.24114576       0.44296859
Fe      14.93032628      10.68463984      11.75286339       2.15500000      -0.32891786      -0.25093606       0.11117988
Fe      14.12889101      16.95998152      14.95296858       2.71600000      -0.10370048       0.03490752      -0.08306128
Fe      11.97412002      11.29125041       8.63491242       2.16200000       0.06194358       0.19924123       0.92962931
Fe      10.58016327      13.18005187      15.36385325       2.58300000       0.35113349       0.35884896       0.07111633
Fe       9.06527314      16.83296967      10.07679733       2.63500000       0.04187456       0.03222020       0.11848662
Fe       7.96840439      16.33279656      13.92888586       2.69800000       0.21137099      -0.03175913      -0.10898039
Fe      14.38460495       7.06436045      10.69051333       2.45300000      -0.50353697       1.17897461      -0.26039227
Fe      12.53412757      10.96485338      11.37041306       1.11900000      -0.43900511       0.09092012       0.00748300
Fe       7.24478330       6.14105462      13.30635430       2.93100000      -0.21927009      -0.44684554       0.08051422
Fe      15.50769239      15.98052756      10.02232549       2.71900000       0.21341699       0.01162026      -0.12110206
Fe      10.31082962       7.10897202      17.31066169       2.82000000      -0.37136375      -0.14292588       0.16776882
Fe      13.57291249       5.99501837       6.61331442       2.89500000       0.07051526       0.01012497      -0.09088778
Fe      18.32950804       8.43097372      11.57384583       2.89600000       0.22741902      -0.28156789       0.14893789
Fe       8.74132479      11.98619249      16.36525596       2.49900000      -0.07982158      -0.20730658       0.16684841
Fe       8.60999495      18.25521510      12.13055973       2.89400000       0.08709787      -0.03555771       0.06846630
Fe      12.38895835      15.02708482      15.20319447       2.25500000       0.28822128       0.10159308       0.03309696
Fe      13.09116698       9.60413164      18.83188284       2.64800000      -0.07162687       0.59698708       0.14591720
Fe       9.75498019      12.31497058       9.12957874       2.10300000       0.72879986       0.04839499      -0.10765990
Fe       8.46780783      10.38908055       9.24440094       1.92200000       0.07220224       0.24687431      -0.13045968
Fe      15.65194069      18.16904322      11.06327880       2.86900000      -0.02936387       0.50954859       0.09929484
Fe      10.54178356       9.57992247      12.98400185       2.63900000      -0.21337999       0.06659439       0.00785703
Fe      14.04846255      10.10831657       7.55830722       2.53400000       0.03714056       0.10528990       0.28164913
Fe      11.00154818      18.09473483      11.51582149       2.75500000       0.03186317       0.25075528      -0.17776232
Fe       7.16146674      15.33487560       9.38510772       2.72900000       0.01460494       0.12900229      -0.08652208
Fe      11.77514667       9.07165120       7.96279986       2.00200000      -0.04048687       0.31556603       0.30712138
Fe      12.56257705      14.78301356       6.66333024       2.76700000       0.09111826       0.08524418       0.04196987
Fe      15.32770830       6.05778324       8.38893112       2.77700000       0.23191946      -0.19106268       0.09094933
Fe       7.77361845      13.73172729      14.38133447       2.48300000      -0.14176940      -0.22045310       0.30918591
Fe      16.01244189      13.07808372      10.35362863       2.61300000      -0.05179866      -0.32369338      -0.54823620
Fe      17.16478190      11.52226505      15.14295256       2.82900000       0.12517352      -0.04252784       0.00351092
Fe      14.53819461      11.01409510       5.50681987       3.04100000      -0.01663378       0.20622306       0.48685843
Fe      16.99725205      13.99470388      16.10123643       2.91700000       0.28582200       0.01744768       0.44552704
Fe      16.27532567       6.85120701      12.53432127       2.91200000      -0.04200680      -0.03440598      -0.15739373
Fe      11.94511813      12.93792298       5.00000000       3.01800000      -0.31854848       0.02604899       0.10710915
Fe      17.05996978       9.52714521      13.38346407       2.73200000      -0.18656426       0.43885486      -0.09163078
Fe      16.76971887      14.22718078       8.18688288       2.83300000       0.10971890       0.24409448       0.28625838
Fe      12.63666361      13.45028755      17.04317554       2.47500000       0.01647730      -0.13964860       0.11587396
Fe      14.97754636       5.00000000      10.86874130       2.93100000       0.07667872      -0.33800186       0.03665226
Fe      11.36456250       6.67961040       7.57175053       2.71000000      -0.04216708      -0.19340545      -0.02828860
Fe      10.25598979      17.86129492      13.88761717       2.72400000      -0.25365950       0.21426896       0.10695473
Fe      10.43925161       7.61892176      11.47853567       2.00400000       0.36508034      -0.10409095      -0.18761154
Fe       8.56965352      14.75530332      16.38951824       2.55300000       0.31454534      -0.27705404      -0.00115943
Fe       9.59279026      13.74349643      12.79223375       1.92100000       0.39385320      -0.19017365      -0.03224012
Fe      15.99452443      18.10042129      13.69832323       2.90300000      -0.22097338       0.27951715      -0.01727731
Fe       9.69570536      11.05973164       5.26924119       2.95100000       0.04567294       0.18558697       0.17556708
Fe      10.22422990      15.15039819       5.94413444       2.90800000       0.04896319      -0.22815654      -0.06451411
Fe       9.71492041       5.52386875      12.34748917       2.85800000      -0.04830334      -0.36256494       0.14329381
Fe      15.63568764       8.45199933       8.82740032       2.14600000       0.26606139       0.08069331      -0.02256981
Fe      11.99657023       7.67888152       9.84736538       2.13600000      -0.10705921       0.03435247      -0.05479506
Fe      17.92027085       9.18930039       9.23219471       2.79700000      -0.09732022       0.07933726       0.16046206
Fe      14.65885653      14.05299701      18.32779576       2.88700000       0.01689365       0.17661684      -0.06353034
Fe      10.17605313      15.41822565      14.56858907       2.41300000      -0.07291402       0.27395692      -0.41800489
Fe      17.62669624      10.75709604      11.09681404       2.45600000      -0.18318558       0.15702569       0.20376363
Fe       5.43315937      10.23571627      12.78676850       2.84200000      -0.32867292       0.11770339       0.07218495
Fe      12.89665486      10.60508923      13.54740986       1.24500000       0.17705021      -0.49877507       0.02885642
Fe       5.00000000       9.27626050      10.38292270       2.91100000      -0.28878995       0.11319392       0.12576194
Fe      18.72245812      11.27466591      13.24281032       2.92600000       0.19213653       0.21355071       0.06333628
Fe       5.95105482      15.01684027      13.14434554       2.68900000      -0.20592825      -0.08800248       0.23141408
Fe      12.24445497      16.54214811      13.07887581       2.54700000      -0.29591416      -0.26348438      -0.01591498
Fe      10.77160814      10.01272041      10.33665437       2.44700000       0.15279106      -0.38557293      -0.67560362
Fe       6.57092265       8.09512141      11.87770162       2.67600000       0.00884468       0.09504068      -0.01008399
Fe       9.16452260      11.69412452      11.42373848       2.60600000      -0.10140941      -0.16855705      -0.41029042
Fe      12.99391365       8.66116044      14.77632596       2.43500000      -0.16629265      -0.01899563      -0.11235399
Fe       8.16386230       7.47074782      15.80337206       2.85700000      -0.28384579       0.01264946       0.32094722
Fe      10.95508691      10.67833226      15.21126696       2.38700000       0.46054398      -0.05022733      -0.05821489
Fe       7.94101172       9.98388980      12.91727519       1.98300000      -0.42145270       0.64080976      -0.10638303
Fe      13.68391631      14.78235171      11.01221269       2.64700000      -0.27345624      -0.43444159       0.01386162
Fe       8.72863282       8.96035068      11.05951830       1.82100000       0.01240426       0.55039793       0.38757258
Fe      12.36010052       7.27681166      18.59877933       2.88600000      -0.12604664      -0.28824702      -0.28381022
Fe      15.27552362      12.22395652      16.69961759       2.59500000      -0.23510433       0.20605600      -0.33077995
Fe      17.68294368      15.02748798      10.34020960       2.77000000      -0.09451601       0.16096586      -0.42944531
Fe      13.32165467      18.56272039      13.17539328       2.99400000       0.33640753      -0.19568447      -0.16214539
Fe       6.58809084       8.59511697      14.31050349       2.80200000      -0.26299229      -0.18699339       0.27608001
Fe      10.40854240       8.24993124      15.13078362       2.32600000       0.35595748       0.00894635      -0.15785474
Fe      14.96466639      10.85349923      14.29849739       2.04900000      -0.06226461       1.16381296      -0.34973599
Fe      18.28564639      13.05122194      11.43702784       2.79800000       0.30133471      -0.07678919       0.04930641
Fe      13.58899662      11.90895747      18.66753985       2.66500000       0.18090864       0.12318293      -0.03350722
Fe       8.72049608      13.31639540       5.54416419       2.87300000       0.03653397       0.02104674      -0.16681038
Fe      11.50774956       6.93287477      13.54594904       2.40100000      -0.41108289      -0.15606807      -0.11869846
Fe      15.75477916      10.71296458       9.52705808       2.20000000       0.43281805      -0.61925273       0.14063652
Fe      17.81407326      13.78709764      13.80795455       2.80800000       0.48537182      -0.20307361       0.13897380
Fe      11.95231181      10.58292619       6.00642356       2.59600000       0.26217122       0.14345762       0.09005159
Fe      15.50613357      13.23304186      14.45652601       2.18800000       0.04261990       0.10323856      -0.21327821
Fe      13.92304139      12.73087067      12.43273233       2.57300000       0.12112222      -0.28788270      -0.03925685
Fe       7.95861006      11.75309412       7.21706092       2.61700000       0.32233682       0.33474153       0.20922903
Fe       6.17273585      10.77245328       8.64911420       2.87600000      -0.38711156      -0.05071799      -0.27490845
Fe       8.63843490       9.79508931      15.08317797       2.07400000      -0.37692381      -0.68602867      -0.42632028
Fe      13.82954565       6.44025460      13.06922242       2.67800000       0.31833822      -0.15861548       0.36522691
Fe      16.31716258      15.77172574      14.40583246       2.75200000      -0.07852995      -0.07965212      -0.21624122
Fe       6.91107978      12.50020627      12.44684652       2.51100000      -0.08039863      -0.53418902       0.10668804
Fe       7.97045399       9.14420175       7.22114335       2.84300000      -0.25516179      -0.24761636      -0.33447131
Fe      17.77261269      11.93426125       8.86813635       2.86200000       0.15899506       0.17507162       0.05825733
Fe      11.44097248      11.57295198      19.71724303       2.86800000      -0.12191446       0.34236905       0.17280024
Fe       9.15160722      17.11357802      15.93746648       2.88300000      -0.00211415       0.25376220       0.31828596
Fe       8.25759099       6.63389692      10.73329485       2.75000000      -0.19290885      -0.39211137      -0.08356284
Fe       9.15557018      11.26486805      18.69060165       2.82600000       0.07734445      -0.17742223       0.24310587
Fe      12.71660810       8.53382655      12.06554295       2.54800000      -0.18409005       0.16350085      -0.11360829
Fe      10.00236189      10.47154524       7.53922247       2.02500000      -0.09562093      -0.34987953      -0.05351582
Fe      13.63816038       9.48553929       9.94552567       2.31600000      -0.11758306      -0.01474295      -0.28856743
Fe      13.49436232      10.66403063      16.32167664       2.57200000      -0.15220799      -0.16932490       0.26929905
Fe      17.36097920       7.44703513       7.61519403       2.89100000       0.05929442      -0.05887654      -0.04094724
Fe      16.47516034      12.07727026      12.73227682       2.27400000       0.18364604      -0.19587804      -0.23748321
Fe       5.01951749      11.79319635      10.87669200       2.84900000      -0.10352711       0.07619864      -0.10190945
Fe      14.10223024      14.84313556      13.62394523       1.95100000      -0.65019747      -0.47833782       0.21748099
Fe      14.43072701      14.28715308       8.56863838       2.32100000       0.08990217       0.01530043      -0.56384687
Fe      14.91628290      13.86951080       6.21665786       2.94800000       0.30760369      -0.17717490      -0.09330647
Fe      15.28672351       8.08858022       6.46881943       2.84000000      -0.13408583      -0.18086497      -0.37623187
Fe       8.59444077      16.44666928       7.64556507       2.94200000       0.04306244       0.03733611       0.27931768
Fe      10.28118063      13.44704968      18.05981115       2.62300000      -0.36581013      -0.04376305      -0.25237366
Fe      13.07222916      12.64719821      14.90407146       2.55500000      -0.00119426       0.08712133      -0.77402300
Fe      13.60371468       7.71558224       8.18863142       2.05000000      -0.09214691      -0.64762163       0.08655717
Fe       9.63423073       8.13019659       8.89587688       2.40000000       0.55374119       0.67613545       0.55435515
Fe       8.79150824       7.65785661      13.30521575       2.34600000       0.60721873       0.79513771      -0.17754861
Fe       9.44384097       9.41971829      17.17651082       2.44000000      -0.18795232       0.25615243       0.03788517
Fe      11.32933041      11.32026729      17.42244491       2.49000000      -0.48602678       0.02324159       0.27237453
Fe       5.11913205      12.91895534      13.89166367       2.94200000       0.34964731      -0.07889672       0.09004025
Fe      14.70007700      16.60505851      12.45225464       2.09100000       0.22650648       0.67717232      -0.32369189
Fe      11.41616684      12.95412834      10.91623986       2.17300000       0.28474929      -0.01181278       0.07604367
Fe      10.37978027       5.83404928       9.68890399       2.80300000      -0.24610388      -0.27377396       0.07535395
Fe      11.16370337      11.95827022      13.09212754       1.62100000       0.69820766       0.26047877      -0.04664652
Fe      12.31294889      14.53879050      19.01162294       2.87600000      -0.16037404      -0.14088252       0.48059356
Fe      12.86164620       8.30527895       5.92694192       2.85500000      -0.21183288      -0.12914768      -0.33191911
Fe       6.88325424      16.74696630      11.61431671       2.87200000       0.18614930      -0.27304304      -0.24524546
Fe      11.81248796       8.99960688      16.87679664       2.32400000      -0.03735055      -0.19645008       0.24402590
Fe       7.85564966      13.33174290      18.16232928       2.84900000      -0.05632740      -0.06350513       0.38449214
Fe      10.70202232      15.53168128       8.20906648       2.35100000      -0.22987578       0.10157005      -0.10651032
Fe      15.73167573       9.39285372      15.74474971       2.70600000       0.17256487      -0.69761061       0.53239337
Fe       6.42073639      15.37480514      15.56403184       2.89400000      -0.26609467      -0.05020380      -0.13277246
Fe       9.72051542      16.07975362      12.24637953       2.37800000       0.16989738      -0.10714961      -0.12436907
Fe      10.11883744       8.34635950       6.33097887       2.85700000       0.02998042       0.14220113      -0.37736488
Fe       7.10370919      10.32263634      16.97378451       3.00700000       0.29781107       0.38191783       0.00007067
Fe      16.67944091      10.07604268       7.26248423       2.79900000       0.08179537      -0.07761280      -0.31281358
Fe      12.30627425       6.72345394      15.94234501       2.83000000       0.33097494      -0.56471069       0.07585556
Fe      13.08308950      16.20922277       8.72562082       2.74100000       0.07883330      -0.02756141      -0.21710725
Fe      10.84295850      15.52536500      17.01844457       2.63400000      -0.12358274      -0.42151226       0.18898374
Fe       5.62522478      14.12605413      10.91251665       2.75600000      -0.06547192       0.02672162      -0.26247115
Fe       6.32745248      13.48928437       7.86055987       2.95600000      -0.24239474      -0.16692912       0.01950823
Fe      11.49020231      15.78790395      10.62708054       2.52000000      -0.21648682      -0.51407425      -0.06652689
Fe       9.04354394      11.76962536      13.90886612       1.63200000       0.10406433       0.00824419       0.03847263
Fe      15.43492115      12.16676426       7.80545820       2.16900000       0.08509589       0.44619238      -0.05546358
Fe      11.90390958      14.17773991      12.95085935       2.27800000      -0.34053912       0.39646784       0.23022217
173
Lattice="24.01379802 0.0 0.0 0.0 24.21922907 0.0 0.0 0.0 24.300055490000002" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="21.340550700491814 0.2208274099504412 3.7837890091739044 0.2208274099504412 11.280151334288046 -0.4164984324659576 3.7837890091739044 -0.4164984324659576 8.373476185818262" energy=-1289.58276348 stress="-0.0005120623340455126 -5.298710447891215e-06 -9.079127613743794e-05 -5.298710447891215e-06 -0.0002706650218023204 9.993798306709135e-06 -9.079127613743794e-05 9.993798306709135e-06 -0.0002009199209505779" free_energy=-1290.08061012 "energy_our GAP"=-1295.1923502195536 "binding_energy_our GAP"=-4.005889745793578 "energy_GAP Dragoni"=-598597.832938498 "binding_energy_GAP Dragoni"=0.683665229572398 "energy_EAM Mendelev"=-613.05093804028 "binding_energy_EAM Mendelev"=-3.54364704069526 energy_Finnis-Sinclair=-633.9236435192058 binding_energy_Finnis-Sinclair=-3.664298517452057 pbc="T T T"
Fe      11.04043062       7.91356012      12.67773039       2.53700000       0.18163025      -0.11005336      -0.14310299
Fe      10.52077564      13.82456962      16.99465436       2.40800000       0.19215218      -0.03674220      -0.27015105
Fe      15.81182028      16.92231759      14.95454235       2.83400000      -0.19466462       0.27976757      -0.46733931
Fe      14.00249867      14.19918174      11.36214087       1.93300000       0.50130775      -0.49101595      -0.26384980
Fe       9.75163552      16.47343496      10.46084203       2.26800000      -0.41283055       0.28799210      -0.16975943
Fe       6.47731310      14.54161778      16.17250214       2.74600000      -0.25871099       0.09778793       0.08378669
Fe      12.09685319      12.50764318      18.82562231       2.64500000      -0.14634918       0.09871402      -0.07582662
Fe       6.96759913       8.82998440       7.94410912       2.88200000      -0.08303742      -0.20969300      -0.10298057
Fe      13.44432298       5.11652656      11.22696232       2.88400000       0.12595814      -0.10363571      -0.24193561
Fe      16.56915122      11.91404780       7.62097901       2.75800000       0.36395231      -0.18829377      -0.11741703
Fe      10.54165993      12.32844920      14.71052754       2.16800000       0.21253652      -0.25172755       0.12462959
Fe       8.41262276      13.70282621       6.55437451       2.84100000      -0.20713417      -0.09593731      -0.26730230
Fe      13.57550121      18.19842372      14.04474186       2.82300000       0.18136235       0.43009357       0.35738876
Fe      15.69642181      16.60134232       8.69698134       2.92500000      -0.04438420       0.03550886       0.15898230
Fe       9.56201084      11.61188378       7.39591994       2.14300000      -0.52445144      -0.13231399      -0.32013002
Fe       5.30429457      15.76057298      14.39567703       2.88700000       0.28595776       0.10340947       0.01507393
Fe       7.27725307      11.33533377       6.88225034       2.74500000      -0.12737464      -0.07334597       0.44138136
Fe      12.06533718       9.72535677      11.11494090       2.37900000      -0.03821890       0.22444483      -0.11748866
Fe       8.91221111      11.49575812       5.08408828       2.89900000      -0.06757801      -0.03334138       0.06146004
Fe      13.56675067      11.83970653      11.69161798       2.18000000      -0.24479110       1.14409440       0.34002962
Fe      13.58736218      10.21430509      15.60108377       2.22000000      -0.12187994      -0.29318812       0.46483196
Fe       9.63412453       9.72350869      11.11687246       2.55300000       0.00855581      -0.16001184       0.02266848
Fe      16.95322750      10.84229119       9.79842179       2.25000000      -0.27049439      -0.18471614       0.43348740
Fe      17.09625082       9.27296387       7.97108657       2.91200000      -0.13731027       0.06734759      -0.27875818
Fe       7.45662828      17.06721969       9.85234851       2.84800000      -0.28031982       0.11237623      -0.07869218
Fe      16.40400952      12.78707611      14.70620258       2.35200000       0.67585012       0.71074504      -0.19855065
Fe      18.39053476       9.10275329      10.43576690       2.87700000       0.36980029      -0.14148215      -0.05903415
Fe      10.40258855      15.53569764       6.51970980       2.85800000      -0.27344052       0.05688021      -0.05116378
Fe      15.01378670       8.18718283       7.39416866       2.83400000       0.16950002      -0.05262952      -0.36540562
Fe       8.27232626      17.38961786      12.20092991       2.25000000      -0.49690834      -0.43550842       0.25378536
Fe      11.02795778      10.36397910       5.77160766       2.87200000       0.01442427       0.05048005      -0.26054574
Fe      10.89448402      17.29823262      18.79738290       2.82200000       0.06262132      -0.02692751      -0.02364520
Fe       7.85139153      14.78848414      11.26546300       2.58900000       0.11824000       0.02629354      -0.13896859
Fe       9.26972986      17.11752938      14.57006938       2.42600000       0.23915235      -0.02049875       0.15041314
Fe      12.20336542      14.86437280       5.00000000       2.90900000       0.34504436      -0.09420603       0.00888858
Fe      11.22402468      18.43272809      14.98189706       2.77000000      -0.00080339      -0.10522712       0.06227492
Fe       6.87149728      17.67554003      14.09399281       2.81700000      -0.25412560       0.27227669      -0.12414955
Fe       9.16112927       6.22955293      13.28294340       2.56700000      -0.12981480       0.02433384      -0.03087155
Fe      13.03223443      12.44704683       5.47635396       2.93100000       0.04053479      -0.32578470      -0.04727739
Fe       8.90766561      11.20112859      13.16863299       1.63900000       0.15261093       0.40912853      -0.16728479
Fe      12.53117683      14.22195132      14.94113767       2.32400000      -0.16297649       0.05294804       0.04456612
Fe       8.78670026      12.12972541      11.07435135       1.72000000      -0.80323818       0.75884563      -0.03385733
Fe      16.38734822      12.51814902      11.93827607       2.73400000      -0.27501333       0.07974899       0.18875447
Fe      11.60906331      10.10045960      18.25563260       2.86200000      -0.13567885      -0.01690617      -0.34725734
Fe       6.14185783      12.64138053      10.63637940       2.64200000       0.13305381       0.21016455      -0.17338493
Fe      11.15564021       9.86627107      15.97982296       2.38400000       0.54205283       0.31263617       0.04508218
Fe      12.24728486       7.93143121      14.94418780       2.42900000      -0.10370251      -0.03363184       0.32659557
Fe      13.28360869       8.57295761       8.98094673       2.44300000      -0.15848260      -0.11942907      -0.01130293
Fe       8.40514603      10.41899759       9.10678593       2.47600000      -0.04297989      -0.04626900       0.16944549
Fe       8.67548852       5.00000000      11.30149999       2.89500000       0.05886887       0.11183320      -0.38194549
Fe       7.12017269      10.60698527      11.75911990       2.25800000      -0.08080613       0.24796537      -0.14689682
Fe      13.14234639       9.37995632      13.24904470       2.44600000      -0.05797213       0.10029622      -0.51989890
Fe      13.95909131      14.94832239       8.89731541       2.54900000       0.23496767       0.07360336       0.23777757
Fe      17.47017224       7.59986619      12.16271635       2.77800000       0.07504363      -0.16873666      -0.14504240
Fe       6.13470637      16.45604869      11.93555240       2.80600000      -0.52973673      -0.10144198       0.07743047
Fe       7.23887427      11.33573086      16.72154573       2.90700000      -0.09652291      -0.02438333      -0.10714851
Fe      18.27360386      13.70478248      13.45135661       2.77500000       0.09229852      -0.10574220       0.14409403
Fe      12.25407307      18.30016984      17.12104310       2.84600000       0.13276109       0.11022219      -0.06796445
Fe       8.05281917      13.46833977      17.66625003       2.72000000       0.10834193      -0.16009205       0.31930884
Fe       8.75057349      15.38316430      16.21823416       2.04700000      -0.41075485      -0.16486729      -0.16858054
Fe       8.29517633       8.77241176      13.13485297       2.61500000       0.37936151       0.29377004      -0.11404704
Fe      14.50463360      14.64864734       6.33275047       2.88600000      -0.10725740      -0.18600935      -0.05351548
Fe      18.40360946      14.51844557      11.34120033       2.81700000      -0.01647006       0.02049275       0.23945694
Fe      16.04777631      10.67183750      15.88397758       2.85600000      -0.13073103      -0.12111871       0.22120113
Fe      17.09776080      16.70602615      11.04343142       2.80900000       0.10131990       0.20226000      -0.12748507
Fe      16.93642221       8.95450461      14.24024250       2.75300000       0.29247659      -0.18144702       0.05429435
Fe       6.66700339      10.73969056      14.31994075       2.65300000       0.41639398       0.28053209      -0.22380117
Fe       9.63341805       7.91079373      14.98048267       2.67200000       0.38034480       0.05950704       0.21171523
Fe       7.10104044       6.94079919      14.23599238       2.81500000      -0.20839935      -0.03740276       0.07692107
Fe      14.48007361      13.27673189      13.36886057       1.85200000      -1.07713246       0.17961557      -0.05334123
Fe       7.09362448       8.70932715      10.43773710       2.54400000       0.11990655      -0.22343953      -0.13457684
Fe      11.18253682       7.83770094      10.05291053       2.28900000      -0.29889583      -0.15456902      -0.00549311
Fe      16.20998954      15.01310665      12.87562791       2.60500000      -0.15950659      -0.28840648       0.09408109
Fe      13.12899857       9.94471354       6.92780939       2.61000000       0.05908552       0.12177297       0.25241998
Fe      13.42608298      16.59805296      15.79315877       2.45400000       0.31142261       0.04266958       0.20149643
Fe      12.09865978      12.08626390      16.51585585       2.27300000       0.16709949      -0.43708983      -0.51501632
Fe       9.46928082      17.86519581      16.88225986       2.87400000       0.44411868      -0.16513985      -0.11822945
Fe      14.21841777      12.48270127       7.57502216       2.48500000      -0.04579083       0.03882963      -0.31960778
Fe      11.89908362      13.98649490      12.61738498       2.59000000       0.24357037       0.06851002       0.05383499
Fe      10.65476735      13.07232549       5.67782956       2.63500000       0.02969876       0.05294073       0.00597315
Fe      14.61524659      10.03870703      10.95323315       2.24500000       0.10991462      -0.45168343      -0.10934409
Fe      16.01953338       8.27631737      10.00058371       2.70200000      -0.21130661       0.43490630       0.17328126
Fe       6.25405228      13.39902809       7.76268450       2.83200000      -0.45828884       0.05794521      -0.13081513
Fe      14.68086626      16.32196731      10.89091164       2.16100000       0.32944789       0.05565317       0.23381303
Fe      10.14744778      14.10500722      10.54108111       2.43200000       0.12416579      -0.06477188       0.17172140
Fe      11.15970851      11.83243422      11.93938176       2.37200000      -0.22230947      -0.11384506      -0.04950507
Fe      15.37612511      15.68026994      17.24065433       2.81400000       0.17651798       0.02113475       0.27521672
Fe       9.25444941      15.59467272      18.36811341       2.77200000       0.02440210       0.07326980       0.75475445
Fe      16.23024366      14.54432036      10.39114927       2.29300000      -0.25451196       0.66058500      -0.43727759
Fe      17.89522637      11.20463435      13.81271351       2.69900000      -0.17611325      -0.02315915       0.47953651
Fe      13.26482173      14.20778783      17.20189506       2.48500000      -0.47209910       0.20411443      -0.51170265
Fe      13.20687181       8.62843803      17.20145898       2.84000000       0.12088623      -0.03690737       0.02302180
Fe      12.37733845      14.12232170       7.24288298       2.21900000       0.26622904       0.20285999      -0.31028298
Fe      16.21780052      14.24684815       8.06084355       2.70500000      -0.09857475      -0.00739797      -0.38290739
Fe       5.38653618      14.25233758      12.38343934       2.76600000       0.04200262       0.09485111      -0.08706235
Fe       9.16662054       8.08991870       8.79105144       2.47000000      -0.42344379       0.01147457      -0.01114827
Fe       9.75770896      11.61702087      17.36881106       2.53000000       0.11196720       0.03912015       0.01814168
Fe      14.25709007      12.49204465      15.61100851       2.05600000       0.20759328      -0.47423945      -0.00291488
Fe       9.93999193       5.80212137       9.38547102       2.83800000      -0.19127405       0.01165165      -0.35403887
Fe       7.55903044      15.22838649      13.90356886       2.72700000       0.26152186       0.04046861      -0.25333913
Fe      15.63569846      17.70863859      12.67458560       2.71700000      -0.11242665       0.02422429       0.23556393
Fe       7.37695742       8.77811413      15.67069893       2.74700000      -0.47097624       0.08671885      -0.14861072
Fe       6.94364894       6.73207762      11.86431160       2.74900000       0.01681561      -0.10603538       0.45158453
Fe      15.16954113      10.81131884      13.66117829       2.61400000      -0.18381609       0.12622275      -0.18657093
Fe      12.33133997      13.42530378       9.74905252       2.46700000       0.19288723      -0.13205457      -0.02080882
Fe       5.00000000       9.92798167      10.89357162       2.82700000      -0.13549032       0.11709499      -0.07902249
Fe       7.52246342       6.50244598       9.44457432       2.92600000      -0.00104828      -0.24611641       0.05009590
Fe      13.93722465      15.90393912      13.20414759       2.42600000      -0.15699571      -0.30920127       0.14729627
Fe       9.83081262      13.17943724      19.30005549       2.85900000      -0.21577348       0.02013595       0.08858752
Fe       5.08080171      11.63400867      12.63866033       2.81000000      -0.28805593      -0.26833806       0.03630023
Fe      17.79225793      12.96834809       9.55337612       2.73000000       0.18891340       0.10645068      -0.16339149
Fe      14.88075008      14.73466938      15.14216153       2.18300000       0.48134034      -0.12892171       0.54648654
Fe      13.34678814      17.37053125       9.08088006       2.60700000       0.30426463      -0.04356607       0.32533447
Fe      15.07958074      18.55366624      10.40363097       2.90500000       0.41684858       0.00095077      -0.20782674
Fe       8.25093749      12.98161165      15.22919622       2.64400000      -0.11587442      -0.00839222       0.11779288
Fe       9.78557897      15.65563113      12.60334168       1.86700000       1.19167851      -0.20173661       0.02693067
Fe      11.51116072      14.91162791      19.01326620       2.69900000       0.44071969       0.07755618      -0.21814832
Fe      12.37202743       6.01274200       9.20979271       2.69700000       0.39333837      -0.15446206       0.01805246
Fe       5.89414062       8.80856559      12.87629891       2.80700000      -0.10249291      -0.06983175       0.38594336
Fe       8.01097048      12.92219301       9.03365638       2.38900000       0.41650312      -0.09053376       0.29947021
Fe      12.13715598      15.92930273      11.03823640       2.61300000      -0.14084729      -0.32113547       0.21148521
Fe      14.07173637      13.98194424      19.25478669       2.93200000       0.35382470       0.05631397       0.07418775
Fe      11.37185488      15.86425456       8.71982387       2.46400000      -0.06407759      -0.05553012       0.13594667
Fe       6.07769220      10.87076036       8.97736412       2.72500000       0.23788149       0.23997969       0.08174731
Fe      13.49860481       6.59859308      13.24358239       2.65900000      -0.05991690       0.01990046       0.19249083
Fe       8.48674400      15.26536291       8.57126778       2.66500000       0.28013482       0.09962485       0.05547005
Fe      11.16748944       5.80051085      11.60815859       2.69600000       0.05074460      -0.08107232       0.06661835
Fe      11.82467233      11.85695617       7.53680860       2.08500000       0.40864944       0.45549007      -0.21124344
Fe       9.58515269      17.48830351       8.31588182       2.91400000      -0.25409002       0.07436054       0.11708379
Fe      12.92454715      16.41909931       6.86841689       2.83500000      -0.08698972       0.04965464      -0.06109702
Fe      10.80988817      10.00675742      13.63310386       2.33600000       0.02497207      -0.28298871      -0.19510889
Fe      15.97049421       6.50766838      13.82025111       2.88300000       0.12212466      -0.04173155       0.26031505
Fe      14.10715114      11.42177718      17.76216467       2.89700000      -0.17488882       0.17607701       0.34117009
Fe      10.28503162      14.68905947      14.70940549       1.69000000      -0.55336079      -0.08686832      -0.69860862
Fe      13.11696011      17.98879839      11.72220658       2.59600000       0.01969205       0.33263005      -0.08260662
Fe      11.35750708      18.22840943       9.94799656       2.76600000      -0.15411729       0.32164310      -0.01562301
Fe      11.35352510       5.87070963      14.14445768       2.89700000      -0.09078678      -0.06348476       0.15098893
Fe      11.53924482       7.74675404       7.41111139       2.97300000      -0.01766891       0.16234278       0.27775867
Fe      13.36828499       7.57337826      11.12625740       2.50800000      -0.17794881       0.25172008       0.00044868
Fe      10.95156586       9.71961973       8.46827075       2.46700000      -0.09298918      -0.09766277      -0.03311847
Fe       6.10153915      14.95179764       9.75235740       2.80500000      -0.02161727       0.06060690      -0.05897836
Fe      14.72625460       8.26484189      14.99840616       2.66400000      -0.04779124      -0.11368444      -0.05899472
Fe       9.49049383      13.48570697      12.87661388       1.33600000      -0.25290047      -0.15940881       0.17868088
Fe       7.13214450      16.93112101      16.28458759       2.82000000      -0.20238186      -0.04092381      -0.17657456
Fe       9.06101126      18.85434666      10.61964026       2.91700000       0.28120159       0.08527153      -0.37226283
Fe      13.28510935      16.37618852      18.29500509       2.77300000      -0.23195421       0.20783918       0.17899913
Fe      12.65868006      11.76565311      13.95124915       2.29300000      -0.07495513      -0.08702437       0.03903304
Fe      15.52946005       6.26240561      11.43886730       2.68300000       0.03531135      -0.42214588       0.13615691
Fe       8.99920781       9.39447979       6.70198987       2.79800000      -0.07519763      -0.14136162      -0.12620978
Fe      17.90130085      16.48999863      13.39488616       2.90000000       0.03273372      -0.30655456      -0.10939174
Fe      10.28144847      13.70655877       8.17753760       2.26900000      -0.07487984       0.10920016      -0.15846747
Fe       5.66842163      13.03109769      14.56288050       2.77200000      -0.08133846       0.36422430       0.42430260
Fe      11.20432718      16.14930905      16.54851557       2.61400000      -0.13921880      -0.29358339      -0.14800583
Fe       7.26813997      12.91214529      12.88064927       2.18600000      -0.42432995      -0.73073562      -0.35901002
Fe      15.32394580      10.39669618       6.16896604       2.90300000       0.00356118       0.09359340       0.22985868
Fe       9.13339634       7.38812853      11.17442911       2.38000000      -0.21532836      -0.37389045      -0.16321193
Fe      16.79248938      10.01245493      12.00994355       2.34400000       0.27010438      -0.19713578      -0.34566228
Fe      10.99874905       7.57931679      16.98332185       2.87700000       0.13559197       0.09452547       0.00038463
Fe       9.04946243      19.21922907      13.47900506       2.91600000      -0.12040784       0.00391660       0.15091176
Fe      11.77521293      16.41132692      13.83273699       2.36100000      -0.35478116      -0.05650797      -0.03004969
Fe      15.09015030      12.51369963       9.76595488       2.57500000      -0.23175102       0.13980075       0.12030759
Fe      18.59332530      11.65943437      11.52443748       2.83200000       0.35731664       0.18451427       0.11522970
Fe       9.20804658       9.17956998      17.26396913       2.80000000      -0.07596877      -0.08525386       0.66303975
Fe      12.93628209      11.08346558       9.39719646       2.19700000       0.09164795       0.02399902       0.16828797
Fe      10.49412833      11.73357726       9.63566927       2.11300000       0.13510316       0.03025220       0.22110555
Fe      15.77587204      13.31852184      17.24596769       2.87400000      -0.01183404       0.07086009      -0.05052910
Fe      15.16969134       8.36470941      12.56789634       2.27700000       0.20700628      -0.11393489       0.25804735
Fe      10.73222762      17.97136739      12.37586902       2.58400000       0.07321675       0.21037498      -0.07180849
Fe      14.98591082      10.29346855       8.57591849       2.28000000       0.37466408      -0.15076469      -0.30074125
Fe      14.67774339       6.48578764       9.17922430       2.77900000       0.05424651      -0.36179799       0.06556805
Fe      17.25468649      15.00951940      15.36488360       2.84200000       0.02060355      -0.05964098       0.11999693
Fe      19.01379802       9.33526264      12.81439120       2.89900000       0.18474993       0.16176827      -0.14848823
Fe       8.94499367      10.47653450      15.28657120       2.16600000      -0.12455918      -0.44029222      -0.04754484
174
Lattice="24.066940550000005 0.0 0.0 0.0 24.50573037 0.0 0.0 0.0 24.29853327" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="15.268758447772884 2.9661891822887423 -2.377527267264997 2.9661891822887423 13.00406061165675 -2.9235904331658236 -2.377527267264997 -2.9235904331658236 20.317776676833443" energy=-1297.03693371 stress="-0.0010654550302622917 -0.00020698088818348585 0.00016590401866385792 -0.00020698088818348585 -0.0009074242571796239 0.00020400834449624746 0.00016590401866385792 0.00020400834449624746 -0.0014177758747133504" free_energy=-1297.51977325 "energy_our GAP"=-1302.6394814097764 "binding_energy_our GAP"=-4.005662563071134 "energy_GAP Dragoni"=-602057.8300109599 "binding_energy_GAP Dragoni"=0.6842744715695517 "energy_EAM Mendelev"=-616.3383480645265 "binding_energy_EAM Mendelev"=-3.5421744141639455 energy_Finnis-Sinclair=-637.6527090334747 binding_energy_Finnis-Sinclair=-3.664670741571694 pbc="T T T"
Fe      10.11807392      11.40172824      17.31711713       2.12200000       0.39381697       0.40658775       0.42450684
Fe      13.29462875       9.87790655      18.67982068       2.84600000       0.19617480       0.11178981       0.26289273
Fe      13.90665851      14.65612108      14.77157773       2.30100000       0.05593617      -0.18955241      -0.26190676
Fe      10.10153055      18.26387455      11.58010775       2.84200000      -0.20729860       0.13210077       0.00373445
Fe      10.74274869      15.67506249      10.81788049       2.51200000       0.41122951      -0.00460989      -0.15643368
Fe      14.34797256      13.44662263       5.94181602       2.83800000       0.07311773       0.30244023      -0.09239954
Fe      13.91852929       6.84620732       7.35509065       2.86900000       0.13213776       0.09617584      -0.20424427
Fe      10.38725567      16.48018919      13.31097490       1.98000000      -0.29209046       0.26819341      -0.39282792
Fe      18.38205222       9.28965188      12.91418811       2.68600000       0.08217968       0.04737480       0.32886860
Fe      10.12491687      15.61286841      17.09705114       2.57300000       0.35674840      -0.22489083       0.25649444
Fe      14.30961034      17.08443678      17.83804464       2.94800000       0.05267148      -0.22698011       0.00806123
Fe      13.31551452      11.07788281       6.63275430       2.70800000      -0.28181024       0.07596437       0.33918101
Fe      16.67912892      13.13859957      11.73393447       2.59200000      -0.12060403      -0.01753888      -0.11220467
Fe       9.40447469       6.36441462       8.36320498       2.94400000      -0.03994610      -0.14826671      -0.26357883
Fe       7.99290987      12.29466755       9.49720344       2.22200000      -0.15770582       0.03835730      -0.11439687
Fe      10.05390327      14.15853100       6.31895550       2.97900000      -0.02756138      -0.19703603      -0.17790662
Fe       9.93984402       7.37437418      10.49777623       2.29500000       0.66057896       0.09382074       0.08156898
Fe      13.81503374      17.67020118       8.64516516       2.87700000      -0.15117051       0.09759015      -0.21821865
Fe      15.90679793      16.55938436       9.10109021       2.82100000      -0.14299641       0.20453873      -0.34582925
Fe      16.82131906      10.66146110      11.08479818       2.58700000       0.06342717       0.22164708      -0.38053534
Fe      14.99769837      10.56883973       8.78441325       2.33500000       0.28665881      -0.36230200      -0.26414328
Fe      10.68506649       9.52948726      15.78428861       2.42300000      -0.43179324       0.23743822      -0.05304083
Fe      11.03699761      14.61967591      14.87925158       2.61400000       0.27525011       0.08096351       0.04203812
Fe      13.40284647       8.91407583       8.64716687       2.50500000      -0.02939969      -0.31726780       0.03950044
Fe       9.63570408      14.51770438      12.78268639       1.39000000       0.04036387      -1.23439500      -0.68817605
Fe       7.62282025      14.44240195       8.38015539       2.90500000       0.13238222       0.07191358      -0.10544012
Fe       9.22431486      16.43589680       9.28452056       2.93200000      -0.11661048       0.06160788       0.11134739
Fe      13.09354537      10.21474075      10.92670949       1.95900000       0.04552375      -0.05578188      -0.06513561
Fe      10.56753511      17.31821459      15.54008495       2.50400000      -0.18652186       0.03886528       0.40982854
Fe      12.46519220      19.50573037      11.64057805       2.91300000      -0.29310079       0.28474058      -0.06820030
Fe       5.89284282      11.60985198      14.98887879       2.64700000       0.04726551       0.26906993      -0.43824158
Fe       8.61518156      14.45983410      10.51404167       2.25500000      -0.45582919       0.00424862       0.08312086
Fe      14.71668050      12.09831588      10.54400662       2.23000000      -0.92051106       0.30242940      -0.74800378
Fe      13.20930591       5.19883043      11.81017404       2.80600000      -0.24904589      -0.32364900      -0.21566412
Fe      10.11581018      13.84468415       8.62727026       2.54900000       0.17497231       0.07111613      -0.00321622
Fe       6.47245827      10.81017976      10.84877049       2.78000000      -0.13033540      -0.30537406      -0.03708206
Fe       6.23573993      13.41476371      10.49520447       2.72500000      -0.10486839      -0.14802520      -0.15061075
Fe      13.56632213      15.99091072      10.39293073       2.51900000      -0.01695120      -0.04547725       0.34678474
Fe       8.64632394      17.93010503      14.09639511       2.89200000      -0.34862389      -0.04351203      -0.14974751
Fe       8.91872705       6.19170730      14.19739634       2.93200000       0.11420883       0.16861868      -0.07746624
Fe      16.82751581      18.13442254      10.87397123       2.89400000       0.20399117       0.30934967      -0.02722021
Fe      14.35589491      16.26614609      12.87089979       2.29700000      -0.28644913      -0.18194193      -0.02075671
Fe       6.78134133       7.52732743      13.74798597       2.84100000      -0.26624318       0.01800631      -0.12765245
Fe      16.83041323      11.12485270      13.52647228       2.17900000       0.50087196       0.24451087       0.07318595
Fe      16.46354738      16.03673643      17.49769314       2.86700000       0.08462734       0.11246917       0.19879218
Fe      12.06207793      13.40816971      16.77329651       2.62400000      -0.21932866      -0.16707781       0.05464985
Fe       9.16324211      10.15053255       6.54479652       2.63200000       0.03571479       0.04181622       0.05739496
Fe      12.26579880       8.13831067      17.20860984       2.60400000      -0.14333206      -0.16782672      -0.14232896
Fe      12.68723356      10.81659046      16.60328793       2.67100000      -0.00293988       0.11981082      -0.10768147
Fe      10.37127065       7.92005872       6.29227644       2.88200000      -0.11974121      -0.19566565      -0.13266535
Fe      12.18305040      10.62336719      13.66006513       2.12100000       0.38205945      -0.47384230      -0.26640955
Fe       8.88742535       8.11590116      12.71475426       2.46200000      -0.09926415      -0.55043108      -0.02560095
Fe       8.00183221       8.01106785       6.92580263       2.91600000      -0.18695102      -0.03436610       0.28383279
Fe       9.59150610      10.36080715      13.65857053       2.27400000       0.42073667       0.27826340      -0.18441193
Fe      14.74590137      10.42693048      14.89169195       2.62200000      -0.29034964       0.04352007      -0.27869201
Fe      12.97317505      12.63196957      14.26537003       2.17300000       0.17442221       0.28987381      -0.17231323
Fe       8.40083609       9.56853787      17.42684420       2.77300000      -0.07908983      -0.22241647       0.10393073
Fe       6.36714783      10.92984810      17.24855274       2.81900000      -0.17713044       0.20472431      -0.07663216
Fe      12.45095925      16.03498599      16.67798527       2.46800000       0.22335927      -0.05808541      -0.27502487
Fe       7.32642721      10.15136722      13.30828117       2.48800000       0.13619611       0.25510026       0.10519391
Fe       7.66067514       7.82309861       9.59114036       2.79000000      -0.29366752      -0.12121637       0.09467282
Fe      10.83037378      11.94019706       7.09238681       2.34700000       0.09670721       0.05664808      -0.32282888
Fe      10.96037400       7.16254175      14.90455437       2.57900000      -0.14103635       0.15210210      -0.12984871
Fe      18.58129520      12.33957773      10.34825593       2.79300000       0.39339240       0.10669600      -0.38718371
Fe      14.42970004      14.74895124      17.09679285       2.26100000      -0.40671964       0.43021065       0.35734294
Fe      13.25869416       6.45514635      15.75238828       2.82800000       0.26866671      -0.24103485       0.18944283
Fe      18.95316939      11.62698516      12.53929868       2.73600000       0.25225596       0.32622529      -0.44428078
Fe      10.17401415      13.67174918      18.54085032       2.78000000       0.11055014       0.07239898       0.27753216
Fe      15.10913769      14.91786924      19.29853327       2.89300000      -0.15553652       0.04342562      -0.14903570
Fe      11.44136361       9.73093171       7.59475584       2.18200000      -0.26683541       0.07778968      -0.08821091
Fe      11.30651245       9.25606408       9.93006991       1.95100000      -0.31304372       0.10043523       0.50768605
Fe      13.99930083      12.68599466      18.49449212       2.61000000      -0.26706544      -0.30099746       0.33568823
Fe      12.53729339      14.66056495      18.74000475       2.85200000      -0.01549254       0.12953232       0.10621460
Fe      15.75265207      11.66933228       6.69504723       2.83900000       0.48783129       0.15966028       0.00454981
Fe       5.82036355      14.18246942      14.27527897       2.63000000       0.01079618      -0.34275559       0.47576832
Fe       6.36817838      15.87554142      15.95342390       2.80900000      -0.36901164       0.17096990      -0.08091657
Fe       6.29698885       9.22347710      15.46282144       2.78700000       0.12744257       0.14062773       0.29082189
Fe      10.76497572       6.14269559      12.44468407       2.63400000      -0.11555674      -0.00973244       0.13332331
Fe      11.70264394      15.85106338       8.50324520       2.76800000       0.04220923       0.31376556      -0.27039871
Fe       8.70967463       9.73463085      10.88217806       2.63200000       0.01685285      -0.09518967      -0.03731453
Fe      12.31828038      13.74929119       7.26358796       2.40900000      -0.31292601      -0.08757501      -0.11285837
Fe      16.02173250      17.92625567      13.19968009       2.63200000       0.39535060      -0.16897005       0.02281053
Fe      15.05959301       7.60473295      14.56539739       2.50200000      -0.00737701       0.34282680      -0.32114162
Fe       8.24436969      12.82333359      14.14761934       2.55900000      -0.39337672      -0.18878193      -0.27432495
Fe      10.65064235      12.60207527      13.15480410      -1.53700000       0.21402753       0.19263903      -0.25493172
Fe       8.38928949      16.59810709      11.94501754       2.58000000       0.15276857      -0.48010890       0.04529668
Fe       8.25416301      11.08455645      15.67287327       2.50200000       0.30990492      -0.18101290       0.19663707
Fe      12.62509416      12.38468151      11.79089874       1.95000000      -0.33596444      -0.17279636       0.05185211
Fe       5.00000000      14.77439529      12.06960025       2.87000000       0.05932865       0.02262983       0.08823104
Fe      16.14463755      14.26992915       7.58940506       2.83400000       0.50501125      -0.14160031      -0.49379678
Fe      12.29271960      17.16301490      12.05587619       2.19600000       0.10638358       0.33222037       0.20138616
Fe      16.66107415      12.35322399       8.98783498       2.58700000       0.00267862       0.04148057       0.53613315
Fe       9.83413312      11.08601111       9.11332719       2.41800000       0.48921121       0.22909799      -0.34084298
Fe       6.43712078      16.44993294      13.48212697       2.88000000       0.25108290       0.21657409      -0.08858076
Fe       8.13109141      12.34549856      18.03126779       2.72100000      -0.20470529      -0.05276010       0.28678160
Fe      18.55452602      13.20744204      16.36809271       2.91000000      -0.17187360       0.08119256      -0.03558040
Fe       9.34320387      13.52606849      16.21527510       2.43800000       0.40353871      -0.74685098       0.07113229
Fe      17.27667520       8.09574667      11.01053069       2.88500000       0.20438302      -0.09772236      -0.50324758
Fe      12.65587987      13.92224185       9.80684451       2.53600000       0.04834337      -0.05487841       0.44371604
Fe      12.84995327      18.41079008      15.87593782       2.88200000       0.17278622       0.09613737       0.31607728
Fe      16.52715269      14.42020246      15.78208085       2.41600000      -0.22523845      -0.00192336       0.49089787
Fe      10.78481313       9.49771239      18.39994288       2.79200000       0.21572898      -0.10696439       0.10777213
Fe      17.58611613      14.63138279       9.71976999       2.85600000       0.26840990      -0.05626416       0.06663111
Fe      14.60892847       8.72689935      16.64669313       2.72900000      -0.08704468      -0.20940309       0.46186417
Fe      15.29943980      18.94999897      15.38965103       2.90000000       0.16640969       0.53297858       0.15678588
Fe      15.15784364       6.84432553      11.99819925       2.74300000      -0.08018583       0.33271152       0.04087429
Fe       8.38641662       6.06707703      11.49039611       2.98300000      -0.52130587       0.25855696       0.51810200
Fe      11.26226562      18.75443344      13.68681150       2.78000000      -0.05638970       0.21997057       0.40587372
Fe      11.46981627       5.57656421      10.08945784       2.86600000       0.09398606      -0.43120315      -0.05247774
Fe       9.88458031       7.54896648      17.00322697       2.89200000      -0.29250840      -0.02068402      -0.04492973
Fe      15.05772204       8.86272040      10.56733637       2.45500000      -0.02198378      -0.12270794       0.06576210
Fe      12.76870111       8.51213186       6.12238425       2.69800000       0.25807095      -0.32736668      -0.09174675
Fe       8.42883148      12.10440629      11.83065697       2.56600000       0.14906576       0.31930778       0.08313961
Fe      12.95003276       6.93428337      13.34974127       2.13300000      -0.28817486      -0.08453947       0.22855031
Fe      16.93076564       9.24819333      15.19641062       2.87700000       0.02353271      -0.18706987       0.28333951
Fe      14.25677787      12.80846180       8.23670389       2.33500000       0.06640042      -0.01145904       0.11028128
Fe      14.03321356      15.32780256       7.91742627       2.59200000      -0.41156545       0.19722379      -0.13156417
Fe      12.17738071      14.69062932      12.55756170       2.52000000       0.00770783      -0.08366727       0.07193445
Fe      15.52714170      13.00961341      14.01997477       2.28500000      -0.60465282      -0.47363757       0.28199837
Fe      12.53666067      16.56169647      14.37254309       2.26200000      -0.31363999       0.13245779      -0.14091036
Fe      12.62071855       7.51654687      10.95159702       2.41900000      -0.26253173       0.28358569      -0.04278807
Fe      16.00688127       9.04919014      12.87983679       2.16800000      -0.13567728       0.19483829       0.11474860
Fe      16.32763559      13.28192476      17.87885014       2.84800000      -0.03190957       0.02900327       0.13787777
Fe      15.20275496      14.32526995       9.83159062       2.30500000       0.62865296      -0.36279326       0.21831866
Fe      11.21630450       8.65899103      12.62617347       2.60000000       0.26212997       0.29457529      -0.22860563
Fe      12.85978173       8.78815706      14.96415892       2.27600000      -0.17760087      -0.33615077      -0.15741628
Fe      11.26227115      10.24395428       5.21424528       2.85500000       0.01851398       0.03190427      -0.15603881
Fe      15.81511492       7.93390372       8.53721892       2.77400000       0.04260559      -0.36287206       0.24083720
Fe      16.44823792      15.26399356      13.60997370       2.49100000      -0.30967821       0.11682397      -0.29688303
Fe       9.58960097      12.04317676       5.00000000       2.90200000       0.01239948       0.20201015      -0.14528276
Fe      14.64520337       5.30919811      13.81850518       2.92200000       0.01128277      -0.05186079       0.28440076
Fe      18.12105852      16.81159415      12.72952946       2.86700000       0.26411467       0.09175859       0.32934288
Fe      15.01089524       9.24841143       6.72342646       2.79000000       0.12679792      -0.30787909       0.01115737
Fe       6.58682702      15.82145629      10.50133037       2.90000000       0.01241974       0.09731497       0.16326711
Fe      17.18835964      17.06185524      15.26981090       2.81500000       0.17812866      -0.07926127      -0.09369102
Fe       8.41671859      15.47887574      14.79981749       2.69200000       0.02071309      -0.01414052      -0.30005398
Fe       7.34926601      14.38599858      12.52478832       2.23700000      -0.33164930       0.45795027      -0.09830894
Fe      17.25201766       7.20564904      13.56952734       2.92100000      -0.08280852      -0.45404606      -0.03739446
Fe      15.21437954      10.83513443      17.56421475       2.68400000       0.36972926      -0.14352704       0.04590077
Fe      11.78803465      17.87878807       9.89128872       2.70400000       0.26709497       0.07812769      -0.41726670
Fe      16.73692664      11.75348619      15.89869315       2.45400000       0.18260025       0.15549216      -0.08971927
Fe      14.40693440      14.02779269      12.12014703       2.37400000       0.05605405      -0.11846203      -0.00009614
Fe       6.92850201      13.41887307      16.22541415       2.52500000      -0.20922208      -0.36279509       0.05949495
Fe      19.06694055       9.88445815      10.69267501       2.86100000      -0.01236527      -0.02521557      -0.19112742
Fe      11.66749971       7.22984477       8.32355147       2.62100000       0.26123447       0.29875815       0.18303366
Fe      11.82933015      11.87164498      18.87555314       2.76100000       0.05397751       0.13276780       0.15664783
Fe      18.54750642      14.45870145      12.06306054       2.80200000       0.28991614       0.32820498      -0.12971972
Fe      17.97763351      13.22064108      14.05747980       2.33800000      -0.03384747      -0.27503587       0.12736605
Fe       7.53227560      10.13928540       8.49463647       2.83800000      -0.29321775      -0.08364422       0.00541976
Fe      16.27253048      15.95295036      11.34354500       2.39700000      -0.36022601      -0.58010929       0.22762465
Fe       6.55406638       8.45450982      11.62507656       2.73500000      -0.27353311       0.29926177       0.09646543
Fe      17.30075466       9.83123710       8.84922157       2.86100000      -0.16423530       0.19290232       0.37696948
Fe      10.74935218      10.86973064      11.52665365       2.01100000       0.22628018       0.18247313      -0.16810169
Fe       8.55996935       8.58428335      15.12513136       2.48400000       0.26454725      -0.47314530       0.04997624
Fe      13.72829288      18.57467092      13.57748341       2.57000000       0.09474411       0.24230946      -0.16326088
Fe      11.99151895       5.00000000      14.19787138       2.90100000      -0.03794107      -0.21200436      -0.06390969
Fe       5.97331401      12.30785310      12.67306575       2.63700000      -0.00486445       0.04848012       0.14916960
Fe       9.53170529       8.74080733       8.51832317       2.09200000      -0.15550208      -0.29327083       0.14642974
Fe      14.41102433      12.59300301      16.14427551       2.28800000       0.68114754       0.11294936      -0.02801868
Fe       7.94419525      14.99404677      17.66124049       2.80800000      -0.02352861      -0.04095874       0.09150569
Fe       8.40864605      12.34919403       7.15809904       2.74000000      -0.15142171       0.41661480       0.11689631
Fe      18.79525849      10.91679096      14.92043760       2.88900000       0.24743729      -0.06070889       0.11269720
Fe       8.29288455      17.19801251      16.48246542       2.83200000       0.04870659       0.33042023       0.09849316
Fe      18.74403345      15.30688815      14.66132654       2.85800000      -0.01012673       0.18125558      -0.11384762
Fe      14.43676128      18.10948845      11.06086388       2.64700000       0.26070821      -0.02438294      -0.02327866
Fe      10.82822580      11.87424013      15.20166591       1.69900000      -0.65436678       0.67909465      -0.22135246
Fe      14.85274054      16.77175494      15.42983570       2.42500000      -0.18507137      -0.56005739      -0.19921153
Fe      10.55195898      13.10496815      10.78128666       2.19100000      -0.01628175      -0.04381352       0.25668403
Fe      12.26730419      11.61604457       9.11727060       2.59200000       0.17514541      -0.15915632       0.08191540
Fe      14.07651239       6.36832671       9.70070390       2.79500000       0.42617703       0.05583174      -0.62025043
Fe      13.73004062       8.97458367      12.68876867       1.95600000       0.04904164      -0.07950794       0.72749828
Fe       5.07854631       9.92344211      13.34640338       2.91000000       0.11704085      -0.24062263      -0.27082391
Fe      14.67227266      11.22902729      12.59857057       2.12800000      -0.42478946       0.18474561       0.26169552
Fe      12.03830412      12.62316270       5.13514747       2.86100000      -0.18591185       0.08962299      -0.21820564
175
Lattice="24.811397549999995 0.0 0.0 0.0 23.39193994 0.0 0.0 0.0 23.090838950000006" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="17.555375674261928 -0.0721604614426942 -0.14127386174589335 -0.0721604614426942 18.02996444577631 1.9406037960728395 -0.14127386174589335 1.9406037960728395 10.51588435023535" energy=-1304.3246351 stress="-0.0004170270501552934 1.714168066332578e-06 3.355953351332288e-06 1.714168066332578e-06 -0.0004283008821195751 -4.609894380004175e-05 3.355953351332288e-06 -4.609894380004175e-05 -0.0002498042942357732" free_energy=-1304.81528218 "energy_our GAP"=-1310.8862384890313 "binding_energy_our GAP"=-4.010007267517129 "energy_GAP Dragoni"=-605518.2802436557 "binding_energy_GAP Dragoni"=0.6822872637499131 "energy_EAM Mendelev"=-618.4902289155463 "binding_energy_EAM Mendelev"=-3.534229879517407 energy_Finnis-Sinclair=-638.9613149259759 binding_energy_Finnis-Sinclair=-3.6512075138627194 pbc="T T T"
Fe       7.40667126      10.23640892      16.50183225       2.80900000      -0.25694773       0.01498595       0.36735372
Fe      13.93953229       6.78467775       6.96799360       2.93800000      -0.12390098       0.07337825       0.27867436
Fe      11.88777807       8.93902977      18.09083895       2.92100000      -0.10623938      -0.19059002       0.06226722
Fe      10.15275691      13.82853298      14.87602733       2.23400000       0.18102898       0.40400310       0.18074654
Fe       9.80339570      16.93371151      12.16535595       2.87700000       0.05553623       0.60865474      -0.24198460
Fe       6.35142989      14.61966227      13.94891303       2.87600000      -0.29930726      -0.17225895       0.07006538
Fe       8.21990266      10.02388258       5.25496012       2.73900000      -0.09711953       0.15248122      -0.19047394
Fe       7.80412240       8.79128988      12.27380603       2.44900000      -0.02333923      -0.34146714      -0.00992143
Fe      13.24261231       7.53175335      16.15397296       2.55000000       0.63505565      -0.13912565       0.34093344
Fe      12.12588827      14.75332463      16.04162483       2.35400000      -0.21326073       0.34943764      -0.51119808
Fe      11.90464854       8.74117363       5.21498657       2.78400000      -0.04913320       0.08605114      -0.29538450
Fe       8.87545372       8.39688797      17.33269179       2.94700000       0.13980469      -0.04755798      -0.00285522
Fe      14.70760995      17.75210863      10.02576716       2.71200000       0.05899289       0.23881881      -0.14246152
Fe      15.00585317      11.03801948       6.64703262       2.33700000      -0.10830885      -0.04229538      -0.19109910
Fe      13.09383554      17.73156222      13.44948953       2.80400000       0.01367521       0.16324032       0.28908460
Fe       5.04553841      13.24096861       9.36660119       2.82300000      -0.25446833      -0.03155163       0.35895587
Fe      11.37583997      14.48480863       8.21607886       2.61200000      -0.04859994      -0.60945657       0.18256299
Fe      15.59447299       7.24610261      15.99123815       2.83800000       0.17584050      -0.10329998      -0.19950070
Fe       9.14762907      10.59665240      12.84336546       2.26700000       0.31502516       0.08217163       0.29089774
Fe      13.83350449      14.30036240      11.23737859       1.29300000      -0.53666606       0.64903406       0.74376333
Fe      13.99499796      16.20824576       5.61346060       2.89600000       0.24137695      -0.16764337      -0.18119558
Fe       6.63403490      12.40640701      15.51093097       2.80100000      -0.40141234       0.00215696       0.26744939
Fe      10.72632129      12.24109699      13.15292263       2.03200000      -0.49736696      -0.25721693       0.25496738
Fe      13.33921561      13.35897124       9.34965817       1.58300000       0.54675877       0.28415427      -0.19535983
Fe      10.09860735       8.92952087      11.23891518       2.03700000       0.13181866       0.14856567      -0.07909115
Fe      17.76813534      12.24937328       9.25120500       2.36900000       0.14301211       0.24058017      -0.39069083
Fe      10.77096564      17.14774369       9.56524672       2.71600000      -0.08321746      -0.31577340       0.10074249
Fe      13.35632610      13.56983798      17.56926243       2.81100000       0.08279560      -0.46095216       0.47007940
Fe      19.74950156      13.65330318       9.28512853       2.90900000       0.03699037       0.26725688       0.20539341
Fe      12.54709788      18.01757689      11.10898904       2.79400000       0.10036391       0.36214540      -0.17992479
Fe      14.31631452       7.85389395      10.88492984       2.30300000       0.37990824      -0.14016315      -0.30904048
Fe      11.85238039       6.29174358      14.71538534       2.49800000      -0.06024280      -0.21205206      -0.47200047
Fe      12.93421893      17.01204869      15.84590593       2.92600000      -0.00381359       0.30859415      -0.11325887
Fe      14.52603313      17.09348334       7.73985995       2.55500000      -0.18147652       0.16563116       0.34794533
Fe      16.74440481      12.55445865       5.58225491       2.87400000       0.17538758       0.20148311      -0.00871380
Fe      10.61195066      11.36308067      10.94534749       1.88600000       0.20815402      -0.25587797      -0.46644644
Fe       9.79639658      15.12841239      10.44008896       2.22900000       0.44124300       0.43952750      -0.58784509
Fe       6.67022044       6.99812847      11.40267953       3.01600000       0.15781133       0.26733214      -0.36367548
Fe      16.59647074       8.53101549       9.92976489       2.44300000      -0.08302890       0.05778508       0.15093161
Fe      17.38286355      10.19634486      13.88250110       2.64300000      -0.08267275       0.06900751      -0.03653712
Fe      10.20470957       7.92620500      13.42226788       2.47800000       0.05109169       0.24155646       0.34799172
Fe       8.21241652      16.85221766      10.16495615       2.89100000       0.03576287       0.32557580      -0.15192035
Fe       9.53504535      13.10377303       9.06044294       2.35800000       0.23924281      -0.39484631       0.63873132
Fe      18.40026193      14.37018370      13.53983805       2.77500000       0.48152931       0.37819043       0.01615188
Fe       7.12322354      12.10256616       9.14928790       2.59500000       0.27280531      -0.34321032      -0.25609053
Fe       8.35468436      12.16692598      17.67097211       2.89200000      -0.27446312      -0.13648211      -0.07581861
Fe      14.34650856      11.44972566      16.72906987       2.48000000      -0.13182434      -0.04664821      -0.15177303
Fe       7.15730966      11.21845997      11.67815151       2.36300000      -0.09256787       0.34218442       0.22260135
Fe      12.44712412       9.31930265      10.05539224       2.66600000       0.02256433       0.05251185       0.22006619
Fe       9.01800176      11.69619082      15.37421696       2.51800000       0.17357663       0.14532752      -0.65887734
Fe      19.09532880      11.58951607      12.96766468       2.88300000       0.12865405      -0.21355251       0.12089081
Fe       8.65092948      10.49013387      10.03024586       2.24500000       0.28981135       0.07016918       0.44596612
Fe      10.23565931      15.20057212       5.96926527       2.88600000      -0.19496641      -0.09960318      -0.02205098
Fe      13.05583778       6.57116503       9.35249812       2.41800000       0.01536839       0.18608720      -0.09440922
Fe      14.27913395       8.83488891       8.39050402       2.53200000       0.20119331      -0.05770795       0.02914119
Fe      12.23809344      13.79234821      13.41894704       2.29600000       0.65882612       0.06941234       0.23557365
Fe       6.67882040       7.48044827       8.20517486       2.97300000      -0.06938041       0.14940489      -0.06016049
Fe      16.10880609      10.65193695       8.83145546       2.08100000      -0.09680862      -0.10542032       0.18933309
Fe      11.18422828       5.52048642       8.16433895       2.85900000       0.26091858      -0.22582958      -0.17698845
Fe      15.68288999       5.23010523      13.49444880       2.83400000       0.19918091       0.02197340      -0.15579443
Fe       9.95562573      15.77605167      16.32877134       2.90100000       0.04552468       0.11660230       0.33735449
Fe      16.15440704      15.11296283       6.94751648       2.72300000       0.06862175       0.17775214      -0.11302032
Fe      15.98263379      13.36661738      16.65355228       2.81100000       0.33386314       0.22931850       0.37327457
Fe      18.47782512      13.25595336      11.28864449       2.35900000      -0.10014156       0.03747540      -0.14111843
Fe       9.09505801       5.47407118       9.47597797       2.94600000      -0.04607683      -0.06989794       0.02415367
Fe      11.99861368      16.52472522       7.16270463       2.70100000      -0.22992168       0.27887609       0.13193405
Fe      10.83725018       7.28730192       9.75526681       2.30200000      -0.03836607      -0.02623822      -0.02084262
Fe      17.22007633      16.53946442      13.24813821       2.80700000      -0.29575537       0.08316668      -0.08134746
Fe      16.92826692      12.59477071      12.91852942       2.11400000       0.17545551       0.08527380       0.24604195
Fe      15.27968598      15.30069568       9.56137619       2.46200000      -0.61939315      -0.01642851      -0.12320801
Fe      10.90042664       8.20999612      16.06013401       2.30100000      -0.38235303       0.08560148       0.23733512
Fe       6.40338080       9.39694348      10.07510812       2.61700000      -0.03833805       0.01410284       0.07903232
Fe      15.23762703      11.08706004      12.66822584       1.46300000       0.03301928       0.07795907       0.20120169
Fe      14.69722746      13.67197842       5.58359405       2.71400000       0.18226384      -0.06972270      -0.19454564
Fe       7.81527947       7.69358935       6.01306531       2.87200000       0.29163909      -0.19213550       0.26125993
Fe       8.02101760       6.71284202      13.52168800       2.68300000      -0.37093644      -0.39153452       0.24124561
Fe       6.51305542       8.19508178      14.60893897       2.96900000       0.01789142       0.34026447      -0.22270712
Fe      13.62154916      15.48521757      14.12690704       2.39300000       0.12280565       0.03892844      -0.25377474
Fe       9.47058037       6.56080741      15.38854293       2.84300000      -0.25708461      -0.61913216       0.01571120
Fe      15.71468174      11.78632910      14.84107632       2.20300000       0.09962418       0.36365892      -0.09133435
Fe      16.81421109      16.90888720       8.43608625       2.84000000       0.19775605       0.18891515      -0.01558015
Fe      13.81116764       9.32787037      12.59090543       0.99600000      -0.88770120       0.32353678      -1.12194797
Fe       7.82035629      15.35031629      12.01017542       2.56100000      -0.21876704      -0.15547969       0.00165806
Fe       6.25570807      13.76735226       7.49140185       2.80400000      -0.12307372       0.27784775      -0.35250334
Fe      10.46037292      13.26812120      17.27654507       2.75300000      -0.44388992       0.18365062       0.35185065
Fe       9.34449123       7.15313832       7.79298406       2.38800000      -0.20934027       0.43169494      -0.43076831
Fe      10.93562413      12.75838821       6.44694063       2.51700000      -0.41584746      -0.28270088      -0.03121536
Fe       5.00000000      11.32142531      10.79013875       2.75500000      -0.19751130       0.29524166      -0.19505126
Fe      11.72399652      10.02222052      12.41706781       1.62100000      -0.46262080      -0.56321742       0.34712130
Fe      11.77903839      12.22253243      15.76013998       2.41800000       0.10029716      -0.15988667      -0.53906409
Fe      14.63138034      13.31009846      12.92772038       1.49700000      -0.02727918      -0.61665754       0.65082201
Fe       9.90074597       9.06880933       6.53202720       2.33300000       0.46724598      -0.61343004      -0.60012975
Fe       8.76619766      12.41479749       5.14364395       2.87700000       0.26425099       0.21124534      -0.02558073
Fe      10.09982948      10.46131012      17.08691747       2.60500000       0.16058595      -0.19670300      -0.06047981
Fe      14.69409108      15.38277064      16.42587780       2.75500000       0.07151837       0.21717779       0.16851710
Fe      14.66205128      16.35863443      12.10049711       2.47600000      -0.18104038      -0.44919384      -0.27221253
Fe      14.55891773       9.12419231      17.35604291       2.82000000       0.20900399       0.23129176       0.36581908
Fe       5.46427687       9.51812380      12.41527254       2.89300000      -0.09362035      -0.26612167       0.11607874
Fe      10.02502568      14.55373602      12.69443927       2.10500000      -0.21528060       0.13846567       0.04226266
Fe      13.93868750      13.35683631      15.23585526       2.27300000       0.04071706       0.01346571       0.03514307
Fe      11.12056792      16.26337409      14.22445209       2.68200000       0.11312145      -0.59365508       0.04649364
Fe      10.40139529       9.49667053       8.82101928       2.30400000      -0.65123511      -0.19534843      -0.27238768
Fe      11.99255824       7.96567990       7.60284426       2.44300000      -0.16669262      -0.33930532      -0.17053667
Fe      12.00657009      15.89312011      11.92526187       2.45000000      -0.00196670      -0.04575721       0.33328852
Fe       8.77024207      13.01869097      11.31325529       2.44900000       0.08731864      -0.64498187      -0.53515817
Fe      12.65648147      18.36648863       8.59970578       2.89200000       0.22462768       0.13052294       0.32831576
Fe       7.74052004       9.54176944       7.88658153       2.48700000       0.23661499      -0.18172192       0.21717529
Fe      14.16308806       8.96706365       5.87943686       2.73400000       0.15272468      -0.09208708       0.35053377
Fe      17.88411520      12.72829366      15.20928649       2.88800000       0.10103946      -0.13791353      -0.06865453
Fe      12.44168394       8.53121725      14.15982097       2.00200000       0.30404015       0.88634075      -0.04335114
Fe      14.83578000      10.18407228      10.63365519       1.75200000      -0.29235189      -0.26579725      -0.05838615
Fe      18.50395658       8.95750361      11.82090556       2.98300000      -0.32644149       0.20787160       0.00624477
Fe      16.84644480       7.60762599      14.04677420       2.83800000       0.22826967      -0.00580446      -0.16141440
Fe       8.58821035      15.69612214      14.30673105       2.72200000      -0.10611388       0.22162376      -0.06861668
Fe      11.47480647      11.76133069       8.89879891       2.16600000       0.62853850       0.41038052      -0.22375056
Fe      15.45088345       6.68867132       9.01398354       2.82900000       0.25854792      -0.41449681      -0.17435450
Fe       6.34296723      13.58327977      11.41164586       2.62700000      -0.23346109      -0.35122612       0.05636564
Fe      16.82663955      16.94698657      10.81059695       2.64500000       0.13964851       0.19243847       0.13942967
Fe      13.09859059      11.84822858      11.39924311       2.70800000      -0.25709715      -0.27215190       0.09223319
Fe       7.49226108      14.57057303       9.47280195       2.64400000      -0.14590652       0.00187366       0.02425528
Fe       6.10735439       9.36352623       6.19765352       2.84900000      -0.34685521      -0.17251604       0.08169618
Fe      15.45762961      18.39193994      12.55031685       2.88800000       0.12069794       0.29792361      -0.02536188
Fe      17.50946279      14.75071858       9.33675458       2.53500000       0.19595692      -0.17462164       0.02478033
Fe      19.81139755      11.63224538       8.04100598       2.87200000      -0.07594613      -0.04201928       0.01841646
Fe       8.55165273      13.71518515       7.11819254       2.42300000      -0.14949419      -0.08573993      -0.24673784
Fe      11.52212741       5.21278730      10.81250297       2.80900000      -0.20123310      -0.29819560       0.12220417
Fe       6.99759977      10.46517891      14.03853747       2.40900000      -0.05123711       0.72247781       0.25929330
Fe       7.99513979      13.09550620      13.56863172       2.58500000       0.33905664      -0.64688117      -0.25406165
Fe       8.15291447      14.08929214      16.13068203       2.70700000      -0.05185371      -0.05934316       0.09612334
Fe      10.84438310       6.63133031       5.97298720       2.91600000      -0.18993372       0.31717798       0.41949220
Fe      12.11967317       7.19296210      11.99074263       2.73400000       0.14043654       0.21414571       0.07376792
Fe      10.62573821      10.82735029       5.00000000       2.77200000      -0.03651256       0.26429430       0.11673241
Fe      18.41225401       9.74306528       9.02671377       2.79600000       0.41345553      -0.20165761       0.06282073
Fe      13.80015172      11.16289940       8.88138773       1.73900000       0.20229062       0.54604527       0.56049730
Fe      10.76990178      10.23165429      14.62448644       2.27200000       0.45199553      -0.07765823      -0.20243901
Fe       6.97163078      11.65378972       6.57378637       2.61000000      -0.13173976       0.14684988       0.36367783
Fe      11.46432440      13.60664484      10.90582801       2.19600000       0.05515423      -0.12932779      -0.21805552
Fe      16.43781598       8.74491807       7.35972930       2.80300000      -0.05199187      -0.28591993      -0.12589967
Fe      12.99696287       5.00000000      13.08296111       2.79600000      -0.04208127      -0.22275084      -0.31512525
Fe      18.75620579      15.61287902      11.31853272       2.87800000       0.18752466       0.03868252      -0.00088368
Fe       9.31119436      11.27126703       7.39912563       2.54100000       0.29362147       0.04547940      -0.07017822
Fe      12.65195841       9.94580636      16.13907494       2.25900000       0.08135966      -0.13988227       0.15933527
Fe       9.32378807       6.57439491      11.55714492       2.32000000       0.26383790       0.13593244      -0.20302196
Fe      12.43337186      14.41639508       5.60417230       2.65900000      -0.36475540       0.07390572      -0.06760488
Fe      19.61071423      11.22912863      10.52194207       2.80300000       0.38826317      -0.02585139       0.13788192
Fe      12.86044720      15.96879870       9.67054383       2.55800000       0.44931646       0.02955635      -0.20449868
Fe      17.66730944      11.04478994       7.10655206       2.50500000      -0.24495462       0.23398710      -0.34467458
Fe      15.63728345      12.70910771      10.53948052       2.70400000       0.20962997      -0.24340624      -0.08124851
Fe       9.31428217      15.77783597       8.13953896       2.71800000      -0.07652700       0.30878464      -0.16962316
Fe      16.50349190       9.93087870       5.29727723       2.88500000      -0.04889837      -0.07749867      -0.30656061
Fe      13.21365927      11.25129577      14.06714263       2.58300000      -0.09782906       0.16385263      -0.12254994
Fe       8.72220629       8.93642688      14.99536456       2.39100000      -0.44194806       0.29233486      -0.21192085
Fe      16.34338651       6.63923005      11.61465038       2.75800000       0.49820669      -0.02513930       0.04907350
Fe      13.21972449      12.63206936       7.12413592       2.02700000      -0.73742299       0.12322407       0.34295612
Fe      16.63787181      10.05174903      16.28654503       2.91800000      -0.33148275      -0.14820887      -0.16309500
Fe      12.19209070      11.40361445      18.03591854       2.82700000       0.14211259       0.15589126       0.41099856
Fe      16.48135245      14.73735701      11.74133651       2.52300000      -0.09262781      -0.22985682       0.26924291
Fe      13.07817358      11.46464456       5.12103274       2.87400000      -0.06982784      -0.26144936      -0.11660550
Fe      10.38077040       5.31704936      13.12902904       2.84900000       0.16436286      -0.05393915       0.31345962
Fe      16.06724711      14.54450874      14.37751058       2.43100000      -0.70533490      -0.30316220      -0.68857377
Fe       8.35802477       7.94868317       9.84121060       2.35100000      -0.00441906      -0.15421525       0.01223204
Fe      15.69817777      13.02424982       7.99841952       2.68200000      -0.09554612       0.08182370       0.17807759
Fe      13.80986306      14.87296794       7.63204452       2.27800000       0.26892145      -0.08056727      -0.43954967
Fe      14.37924886       7.08624357      13.51624545       2.59800000      -0.25938064       0.05383013       0.04916554
Fe       5.41619393      10.64287429       8.25285643       2.87900000       0.04603324       0.25907390      -0.10304464
Fe      12.26939151      10.31919844       7.08472067       2.59300000      -0.39966854      -0.13913496      -0.18503980
Fe      15.33466391      17.04093619      14.69387454       2.79300000       0.07677040       0.06522423      -0.06676409
Fe      18.19178117      13.58912971       7.25101125       2.84400000       0.11214199      -0.17493506      -0.16351835
Fe      17.28654150      10.81464618      11.19673634       2.46700000       0.10800674      -0.10846277      -0.11408421
Fe      16.07662025       8.90588924      12.29114394       2.02600000       0.37151855      -0.58573385       0.60197023
Fe       5.49332144      12.16387053      13.18152194       2.86200000      -0.13037004       0.02827285       0.19447336
Fe      14.29907127       5.49611081      11.18217680       2.77100000      -0.32056491      -0.34445269       0.29566154
Fe      14.94827341       9.32439354      14.79606305       2.62600000      -0.10363872       0.07703767       0.01428532
Fe      17.36177573      15.59364018      15.77011006       2.96100000       0.15909821       0.07373719       0.25212356
Fe      14.11477068       5.37425761      15.28025246       2.78900000      -0.08723701      -0.02914315       0.11445223
176
Lattice="25.200695099999997 0.0 0.0 0.0 24.773491270000005 0.0 0.0 0.0 23.334596169999998" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="11.914530014431579 -1.476226211519483 -0.5696194087402808 -1.476226211519483 12.166939191234663 -0.2607417714255488 -0.5696194087402808 -0.2607417714255488 18.626373486171516" energy=-1312.00890996 stress="-0.00027631295716882306 3.423554512523817e-05 1.3210191513986672e-05 3.423554512523817e-05 -0.0002821666438836604 6.046930078883848e-06 1.3210191513986672e-05 6.046930078883848e-06 -0.00043196906072342063" free_energy=-1312.50102538 "energy_our GAP"=-1317.532654588997 "binding_energy_our GAP"=-4.00520975384846 "energy_GAP Dragoni"=-608978.8646758787 "binding_energy_GAP Dragoni"=0.6795601405233356 "energy_EAM Mendelev"=-622.9071343023875 "binding_energy_EAM Mendelev"=-3.5392450812635654 energy_Finnis-Sinclair=-643.2170480504543 binding_energy_Finnis-Sinclair=-3.65464231846849 pbc="T T T"
Fe      16.12938498      14.99074977      12.69948049       2.72900000      -0.28604160      -0.14380491      -0.02671996
Fe      13.76529639      14.82766869       8.28104080       2.45600000       0.03587596      -0.29382091      -0.13148873
Fe      15.21876733      17.31761136      13.17686599       2.22800000       0.44486933       0.50774937       0.26963240
Fe      15.73541407      13.09694239       8.60009773       2.41100000      -0.07899457       0.06552837      -0.12597080
Fe       9.43824454      15.65769740      14.12503506       2.68000000       0.14212306       0.02317872       0.24687711
Fe      10.56580813      10.36680170      14.63233511       2.42800000       0.37004484       0.86261493      -0.05025555
Fe      16.22629253      18.39421039       9.31756737       3.01000000       0.18922512      -0.14370947       0.33947140
Fe      13.56248797       8.77371334       9.05928113       2.39700000      -0.07239912      -0.10799429      -0.13110701
Fe      10.70787550      18.67791775       8.67634754       2.78300000      -0.01257718       0.30086412      -0.38568810
Fe       8.32441692      13.15411231       5.74325269       2.84100000      -0.15972538      -0.19409600       0.01076021
Fe      14.29227883      16.97047383       9.44113531       2.25600000      -0.19113157       0.25370717      -0.39792035
Fe       8.11336352      17.24282135      12.41075994       2.78500000      -0.37863907       0.33889749       0.16492748
Fe       7.29513468      11.02179328       7.12065773       2.72100000      -0.12683164       0.57625770      -0.28046482
Fe       6.72321598      13.32982490       7.57087893       2.75300000       0.04829906       0.22347942       0.22153194
Fe      11.43623923       5.18551208      11.75075984       2.88700000       0.24800079      -0.07324502      -0.13655016
Fe      11.58157795       9.09542588      11.20318781       2.01600000       0.43017458       0.41440665       0.49540092
Fe      14.45049852      13.08412692      13.66125917       1.79800000       0.31823378      -0.35061087       0.25495424
Fe      16.53383710       6.53295587      12.45191509       2.93800000      -0.06630463      -0.10851855       0.12390681
Fe      11.96458100      19.34860220      14.72518823       2.83600000       0.10326039       0.14747518      -0.31793978
Fe      15.97264258      14.29617974      15.13493843       2.28300000      -0.25558109       0.04813019       0.48176264
Fe      18.20531524      14.72674577      14.11371856       2.77100000       0.08162607       0.04441281       0.09232210
Fe      10.42673348      18.03372471      12.95280523       2.64500000       0.38364687      -0.26773792      -0.08872041
Fe      13.84989723      15.43878893      14.28023598       2.67200000       0.00647893       0.09855421       0.03167875
Fe       9.13784943       9.47221252      10.69908642       2.60900000       0.18175791       0.06866976      -0.02259176
Fe      11.16596690      12.14358663      16.08513722       2.48900000      -0.08891381      -0.52999754      -0.48491001
Fe      14.84537847       9.53929503      15.46529158       2.49400000      -0.19802581      -0.03643270       0.14259757
Fe       8.63591551      15.06404297       7.69109606       2.70100000      -0.11998398      -0.04379456       0.07757437
Fe       6.08253162      15.41438777      11.26369162       2.80300000      -0.21221160       0.22991785       0.31525885
Fe      17.77083745      12.86117410      15.94542768       2.86300000       0.08345020      -0.14780444       0.33707947
Fe      15.98311743       8.76463957       9.09696620       2.44800000      -0.23366121      -0.30330355      -0.11438218
Fe      13.16977467      11.33273382      14.72889405       2.04200000      -0.15249703      -0.16989612       0.15488584
Fe      14.06982247       5.60551695      14.32932640       2.81600000       0.04720956      -0.05168616      -0.17432082
Fe      15.42391547      10.73527450      10.32381773       2.48800000      -0.35485201       0.02113295       0.00675800
Fe      11.88392076      12.72459943       8.60308653       1.99200000       0.18726882       0.44305735       0.13118591
Fe       5.00000000      14.00426082       9.54644554       2.90000000       0.42992932      -0.04013048       0.06469338
Fe      12.00220958      12.98231665      13.68423110       1.91500000       0.29674380      -0.00984514      -0.14646660
Fe      13.57434934      10.78663587       5.73578262       2.81200000      -0.05983869       0.03966113      -0.09858665
Fe      13.71065483      11.66595037      17.40073100       2.67100000      -0.10064514      -0.24267448      -0.15101418
Fe      17.00572875      10.77745074       8.14067019       2.74700000      -0.01034744       0.15255002      -0.13412635
Fe      10.31789393       8.61255913      13.06062856       2.18200000      -0.42497321       0.35758430      -0.23929160
Fe      17.69119821      17.08058921      13.26837634       2.75700000      -0.06998190       0.33816491       0.08403357
Fe      12.18094740      15.09555646      10.13828673       2.60800000       0.09751641      -0.05555612       0.05803944
Fe      13.26237927       5.00000000       9.54599608       2.92100000      -0.24565552       0.46843799       0.11543528
Fe       9.93003205       9.81784032      16.92602545       2.73100000      -0.07537501      -0.17025584      -0.11701516
Fe      10.26586754      16.33169315       9.19293962       2.34200000      -0.11780973       0.01458358       0.12481067
Fe      18.41506475      18.11856101      11.18172234       2.85900000       0.11059857       0.22775034      -0.27495983
Fe      12.82734454      15.28277306       6.03396275       2.89400000      -0.26561512      -0.10554061      -0.09042629
Fe      11.25570875      14.71337911       7.71190641       2.31800000      -0.38805738      -0.24119868      -0.41680187
Fe      15.40321652      14.50529117       6.53521420       2.84700000      -0.06319182       0.08234378      -0.36302397
Fe       8.05450270       8.07783603      12.67572542       2.75800000      -0.29606097      -0.05891344      -0.07473750
Fe      11.65578234      10.68392395       7.43338449       2.57000000      -0.02679920      -0.13020780       0.09205418
Fe      18.55514133       8.37007680      12.03070883       2.79300000       0.23980215      -0.36193001       0.11147702
Fe      12.25124367       7.03602166      12.96730675       2.52300000      -0.32140425      -0.08357773       0.02042745
Fe      17.49242469      12.07784699      10.09521203       2.30800000       0.46255000      -0.33367977       0.12405811
Fe      17.48056261       7.18900933      10.18383257       2.91600000      -0.00748892      -0.08489008       0.06521284
Fe      11.80641146      18.24014095      16.78605428       2.78600000      -0.00770186       0.04517259       0.24294398
Fe       9.36240994      12.07534938      17.78248096       2.86700000       0.04571609       0.03524611       0.37980747
Fe      12.65954246      10.79351433       9.92896149       2.10000000       0.12177678      -0.30140822       0.05370305
Fe       9.53980397      12.90621413      14.05769987       2.40300000      -0.02496031      -0.45102661      -0.12139332
Fe      16.22974436      15.83242247       8.40453949       2.64900000       0.00253226      -0.15548960      -0.06488272
Fe      13.95645111      17.72363904      17.67346631       2.88900000       0.11492717       0.23298846       0.29427649
Fe      13.97351071       5.41263666      11.93132618       2.82600000      -0.03130474       0.11399266       0.06089724
Fe      12.29964659      16.94946111       8.01635724       2.48600000       0.01857900      -0.27942041       0.13374385
Fe      12.69330743       9.24827846      13.77942174       2.46300000       0.02013534       0.46490791      -0.35557309
Fe      10.91249248      11.09844594      12.35156323       2.39200000      -0.14735228      -0.23727714       0.14109568
Fe       7.13039983       9.32213262       8.93286500       2.69000000      -0.05919844      -0.28160639       0.16150925
Fe      15.33236189      11.92277257      15.55160571       2.14000000       0.29782120       0.01412062      -0.21926166
Fe      11.21200327      12.55435226       5.94918690       2.72300000       0.08417821      -0.14757115      -0.29066742
Fe       6.22759382      12.66478773      11.34699317       2.62400000      -0.12776943       0.17710926      -0.10727138
Fe      13.89379978       9.07547085      11.48413015       2.36400000       0.00161969      -0.26305713      -0.13294059
Fe      11.56356375       7.94635677      17.45589765       2.93100000       0.16598749       0.02574263       0.31436935
Fe      13.43277146      14.02598251      11.97279333       1.60500000      -0.20781812       0.17919372      -0.03737510
Fe      17.29197646      14.52699575      10.13000065       2.22200000       0.28532112      -0.24738417       0.00836468
Fe      12.92171037       8.65422294       6.74297352       2.62000000      -0.26968658       0.21868034      -0.09973696
Fe      15.54248717       7.15285981      15.46340841       2.77800000       0.17131686      -0.44549061       0.14174009
Fe      10.74557154       7.89709437      15.26611880       2.47100000       0.44948582       0.17096170       0.01820198
Fe      12.48491053       6.98851753      10.40998286       2.48000000       0.27611219      -0.08851738       0.01666578
Fe      11.64863183      16.89062088      14.84581039       2.28300000      -0.05117703       0.09624586       0.17515819
Fe      16.16048003      10.88796546      17.49701363       2.90100000      -0.01491378      -0.23905658      -0.32091521
Fe      11.94526609      17.52515406      10.66596062       2.49500000      -0.06677999      -0.08768011       0.15101594
Fe      14.36829354      10.87007483       8.05601502       2.55600000      -0.00495316       0.18351193      -0.31941982
Fe      10.10312030      14.67088626       5.67734667       2.75000000       0.05631216       0.20578857      -0.02950108
Fe       7.45450921      13.90805735       9.77836042       2.37700000      -0.30190673      -0.18577804      -0.33181442
Fe      14.26192366      19.70818204      13.62598437       2.83000000       0.14884541       0.08885310      -0.12204938
Fe      15.80412746      12.03946481       6.47531270       2.79900000       0.03422077      -0.18373179      -0.04221168
Fe       7.20784026      12.13061652      13.53113161       2.63000000      -0.81281853      -0.25695124      -0.49092201
Fe      16.16774426      18.92031491      14.76609819       2.87700000      -0.12026962       0.15173841      -0.01123455
Fe      11.13152421       8.66371001       8.97666652       2.40800000       0.04184990       0.33836722       0.08905083
Fe      13.44297438      12.95677403       6.78765716       2.55000000       0.34156120      -0.02065720       0.39134638
Fe      10.45187701       8.51609840       6.54369895       2.74100000      -0.08059997       0.13799508       0.06683599
Fe      13.94649576      19.77349127      16.14668964       2.90100000      -0.26126049       0.08949540      -0.13259464
Fe      19.49987464      11.44536670       9.09188891       2.86700000       0.00691676       0.15372486      -0.53358354
Fe      12.31350511       9.81625658      16.32615175       2.28600000       0.27973284      -0.19740155       0.10659074
Fe      11.37727740      14.51898315      15.27097712       2.35300000      -0.07424283       0.15499859      -0.71396307
Fe      20.20069510      14.00168676      12.68275897       2.88400000       0.20968230      -0.04368376      -0.14013552
Fe      10.33272576      16.13998644      16.82851268       2.70900000      -0.24601068       0.06168118       0.26206927
Fe      19.15662199      12.22207855      13.90124327       2.72100000      -0.09856190      -0.41608486       0.24375673
Fe      16.40294668      16.79466211      10.99448970       2.46200000      -0.24221078       0.28094164      -0.13327220
Fe       8.41814987      17.61970398       8.24950541       2.88600000       0.02675982      -0.04179215       0.03789821
Fe       6.95373403      10.24447614      11.23022689       2.80500000      -0.17334678      -0.08341023       0.38272704
Fe      18.76858706      15.69750380      11.67030472       2.64800000      -0.09912027      -0.01761368       0.42208290
Fe      13.35752241      11.39466019      12.18700033       2.53600000       0.27836284      -0.09918072      -0.61429565
Fe      14.39063542       6.72144798       8.15229799       2.84700000       0.11752237       0.29403292       0.07824439
Fe      15.27804877       9.00577099       6.83778500       2.87700000       0.17041201       0.33488247       0.07565961
Fe       9.75128223      13.96050328       9.92363832       2.49200000       0.56922056       0.33655747      -0.30266048
Fe      11.57531953      11.06149181      18.29277085       2.92900000      -0.19640383       0.10865085       0.07501919
Fe       7.99779548      16.10154805      16.11697132       2.84800000       0.12296888       0.05093557       0.22654498
Fe       9.98192282       7.10904118      11.16231807       2.50700000       0.07997583      -0.05241182      -0.31745272
Fe      12.87804338      17.89979007      12.97916435       2.21600000      -0.13234052       0.13598045       0.46566332
Fe       9.48169186      12.66996761       7.76078137       2.60600000       0.01334129      -0.29217814      -0.29043891
Fe      10.56901451       5.63928580       9.40830787       2.88200000       0.34679132      -0.08747228       0.10049237
Fe      16.33532844      16.55877478      15.17647274       2.64400000       0.14140057      -0.02466532      -0.07075405
Fe       9.19174016       7.55494402       8.57565255       2.64400000      -0.69910917      -0.01657934       0.11308757
Fe       7.45819271      13.90739027      14.98706522       2.68400000      -0.24937854       0.41436268      -0.11906561
Fe      11.43821977      13.69615021      17.68552922       2.75900000       0.10407767       0.44490412       0.66138777
Fe      11.69590497      12.80504790      10.97977412       1.35300000      -0.19558778      -0.10453472       0.28064789
Fe      11.76515235       5.75519018      14.93825428       2.86600000      -0.26343535      -0.36533838      -0.14249959
Fe       8.49642907      11.47342998      15.61368174       2.72300000      -0.02726011       0.13215755       0.16488827
Fe       8.58525764       8.96601137      15.03811996       2.85200000      -0.26679146      -0.16054917       0.07786022
Fe      15.81103147      13.35486486      17.39163345       2.72200000      -0.25992839       0.06982361       0.50271156
Fe      17.98477090      13.36212032      12.09463829       2.24300000       0.51426168      -0.17209282      -0.59522552
Fe      15.63190517      12.69894754      11.51611814       2.26900000       0.12233473       0.40840052       0.39130049
Fe       9.47094437      17.83250195      15.22840819       2.84200000      -0.15883872       0.27342610      -0.17990270
Fe      19.56355721      13.62907049      10.23467953       2.86400000       0.12618220       0.24360393      -0.12685284
Fe      16.97648322       8.55479719      13.96741163       2.61000000      -0.14581149      -0.01317897      -0.08937265
Fe      17.93846295      13.41583094       8.04242325       2.96000000       0.13816750      -0.17893524       0.00554510
Fe      16.74035340      12.53135401      13.73413684       2.14300000      -0.52359674       0.30244673       0.23788972
Fe      16.91813626       8.78500755      16.45364098       2.86000000       0.11357029      -0.01042156       0.47459972
Fe      11.90101744      19.67240882      11.50684045       2.99400000      -0.03064987      -0.35636862       0.00727506
Fe       8.06510504      16.21683702      10.16387881       2.30700000       0.15355031      -0.24014456       0.01378695
Fe      19.15941764       9.76527954      13.88064279       2.86300000       0.35630156       0.03817912       0.02753443
Fe       9.50057237      18.27752444      10.61485097       2.78900000      -0.29999676       0.31922577       0.19108701
Fe      17.55047182      10.72859466      12.31607297       2.50300000       0.06569096       0.41759683       0.16931123
Fe       8.03501580      14.48361451      12.33318029       2.59600000      -0.39422479      -0.20234795      -0.25260487
Fe       9.78385244       6.25265266      13.47516889       2.90400000       0.28971830       0.17761180      -0.07498687
Fe       8.80732482      12.24547962      11.56974649       2.44800000       0.19477360      -0.11563482      -0.02617563
Fe      10.34830172      11.32013198       9.76849476       2.00500000       0.39313383      -0.29600259      -0.05655896
Fe      12.69641562      15.82109963      16.86846392       2.43000000      -0.01091035       0.18251894      -0.03873692
Fe      16.49078709      19.10387498      12.23246152       2.81600000       0.05865938       0.22153482      -0.06704126
Fe      15.05536355      14.81927526      10.33486841       1.88100000      -0.84837316      -0.23951663      -0.02510157
Fe      13.51517738      13.56160679      15.95532201       2.52300000       0.14849355       0.18348700      -0.16714541
Fe      11.87843153      15.72735711      12.84214421       1.99600000      -0.26106089      -0.25970425      -0.15555713
Fe      17.33694909      10.64216206      15.07667491       2.40100000       0.08803834      -0.15678231      -0.01716233
Fe      15.00153497      15.63847926      16.91646305       2.64300000      -0.11436661      -0.15051087      -0.21759388
Fe       5.65569843      11.70324624       9.11555235       2.88200000       0.16419468      -0.13193383       0.12041010
Fe      13.82946916      12.83128308       9.88552198       1.89000000      -0.06256493      -0.25571258       0.14339491
Fe      10.17881080      16.88507064       6.80975432       2.83400000       0.19734223       0.10564733      -0.34209807
Fe      19.64564882      11.51627050      11.52804744       2.86800000       0.17785489      -0.14638973       0.06062619
Fe      15.03689130       6.95566499      10.48427711       2.54700000      -0.36429444      -0.31200712       0.10067694
Fe      10.41852595      14.02311069      12.29451376       1.11600000       0.87883816      -0.36160316       0.42099521
Fe       9.96652556      16.05565873      11.57141735       1.94300000       0.31339474       0.17981288      -0.44636548
Fe       9.30597748      14.00826572      16.37197880       2.47200000       0.10267116      -0.38548459      -0.00459210
Fe      14.64560125       7.73514044      13.31724010       2.46900000       0.33890187       0.16895397       0.13470829
Fe      18.10509677       9.68655828      10.07638034       2.63900000      -0.20462095       0.10063328      -0.18459431
Fe      12.00078598       6.77275210       7.87472045       2.69000000      -0.04302625      -0.51453798      -0.08533005
Fe       7.64093788       7.51507026      10.43341160       2.85400000      -0.08071082      -0.07403940       0.00033456
Fe      18.31359573      16.52140526       9.41466286       2.87700000       0.15410327       0.26337566      -0.34238246
Fe       9.32809828      10.04625680       8.14476147       2.26900000      -0.17153076      -0.13786928      -0.16275937
Fe      13.18188503       7.60780780      15.58669198       2.52900000       0.05443605      -0.33624042      -0.19850446
Fe      14.13926621       9.03943163      17.64006663       2.99800000       0.13536423       0.05809359      -0.15633581
Fe      14.36699390      18.72591791      11.17468634       2.62700000       0.03572926      -0.12990021       0.13622650
Fe       7.94787748       8.70284060       6.72935552       2.86300000       0.12084652      -0.04725126      -0.26277171
Fe      13.98649267      17.64899040      15.33209478       2.45400000       0.25584692      -0.10810777       0.17597677
Fe      16.26726770       8.80563420      11.59445224       2.32000000      -0.20027044      -0.30487664       0.01255403
Fe      13.07809042      19.00483530       9.12966563       2.84800000       0.14425808       0.48297324      -0.02350227
Fe       9.35528380      10.87447488       5.86833095       2.70500000       0.28263504      -0.41945196       0.10374980
Fe      11.42350130      10.06204706       5.00000000       2.84100000       0.17009620       0.17901806      -0.02907283
Fe       7.96807953      11.61737564       9.40364297       2.32900000      -0.08804737      -0.05221714       0.36263058
Fe      14.47928528      16.80219891       7.00373055       2.88000000       0.31994994       0.38129147      -0.19663501
Fe      13.93964226      16.28856114      11.65831456       1.57300000      -0.17646050      -0.55602731       0.19710586
Fe       8.62688404      10.38968859      13.08718845       2.26000000       0.01079070       0.28982867       0.34159496
Fe      15.31255927      10.43612351      13.24582937       2.59800000      -0.54588164       0.37221713       0.04919126
Fe      13.70435261      14.06495741      18.33459617       2.87200000       0.21658668      -0.06758943       0.36283608
Fe       5.67144778      14.06742989      13.22955836       2.85600000       0.00195167      -0.12104885       0.13181357
Fe       6.42053837      15.74349086       8.52578390       2.87600000      -0.38432994      -0.05520216      -0.13667626
Fe       6.95658759      16.01640143      13.95161980       2.71600000      -0.53743522       0.02625240      -0.00501601
177
Lattice="24.116156309999997 0.0 0.0 0.0 24.98466279 0.0 0.0 0.0 23.89114756" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="19.735814886211518 2.1384024349416886 2.7276864485663075 2.1384024349416886 18.24572427076709 4.6242528080085386 2.7276864485663075 4.6242528080085386 13.152459318318556" energy=-1320.63927108 stress="-0.00047076902147241717 -5.1008464946388516e-05 -6.506497389029934e-05 -5.1008464946388516e-05 -0.0004352250875136475 -0.00011030479268369064 -6.506497389029934e-05 -0.00011030479268369064 -0.00031373269555575833" free_energy=-1321.12366287 "energy_our GAP"=-1326.2544737969101 "binding_energy_our GAP"=-4.012191890661624 "energy_GAP Dragoni"=-612438.9200565999 "binding_energy_GAP Dragoni"=0.6798528237845858 "energy_EAM Mendelev"=-628.5197353805769 "binding_energy_EAM Mendelev"=-3.5509589569524116 energy_Finnis-Sinclair=-650.4151090239192 binding_energy_Finnis-Sinclair=-3.674661632903498 pbc="T T T"
Fe      14.16899790      13.95699676       9.08556579       2.53600000      -0.22748952       0.08003361       0.11296957
Fe       9.77736496      11.75710048       9.64384134       1.64900000       0.82577431      -0.16516344       0.66592013
Fe       9.61041851      11.79482800      16.29265071       2.27100000      -0.56040316      -0.24940385       0.35272127
Fe      15.63163816      11.62330422       8.09687249       2.19600000      -0.03241615      -0.34072184      -0.03844079
Fe      14.31225019      14.78893361      13.47736958       2.10000000      -0.23592907      -0.15834115      -0.08012972
Fe       7.37745142      12.24829088       8.81834295       2.56600000       0.27791380       0.22709409       0.00594524
Fe       9.17301826      11.61551638       5.00000000       2.87100000      -0.16074923      -0.05752522      -0.18698517
Fe      13.91693555      17.46977700      16.19391298       2.79200000      -0.08694595      -0.15955673       0.43748239
Fe      10.48925096      12.54131529      14.31494768       2.20800000       0.34119602       0.25934002       0.11623279
Fe       9.12315225      16.25882512       6.21707902       2.82300000       0.14008468       0.19767687      -0.32635373
Fe       8.07487786      17.57618622       9.93010109       2.74200000      -0.19020239       0.50307414       0.14788562
Fe       8.36903907       8.10597648      10.01099375       2.78800000       0.03154758      -0.48957861       0.02035995
Fe      11.28472090      16.70477503       7.29534028       2.42000000       0.21187163      -0.11076026       0.22899100
Fe      16.14774716       9.37680876       7.14527959       2.66300000       0.23899807      -0.27043664       0.22154621
Fe       9.58853319      14.23724095      12.99461575       2.23400000       0.50834650      -0.33261210      -0.26666429
Fe      17.03303208      11.81569220      17.03308977       2.85200000       0.08370743       0.28291776       0.01892197
Fe      14.28972147      10.78558902      11.66744670       2.47100000      -0.28775046       0.52749742       0.14007870
Fe      14.35357767       7.54596992       8.04259955       2.79200000       0.05993955       0.05333891       0.00464768
Fe      12.91860112      12.92599962      14.95571596       2.21200000       0.41431839       0.01098085      -0.33185905
Fe       5.71343713      12.65670244      12.64226078       2.73400000      -0.03453046      -0.04208769      -0.09630781
Fe      13.53009006      13.04104744       5.02597273       2.85700000      -0.14362190       0.31480867      -0.34891859
Fe      13.75846034      11.41564157       9.45145595       1.41900000      -0.02929345       0.09658435      -0.23894939
Fe      13.45206480      12.18862369       7.20304631       2.22500000      -0.18259500       0.08942400       0.21900882
Fe      13.48312718      10.28429088      14.29892939       2.32000000      -0.07372135       0.86579817      -0.79766463
Fe      18.23034725      10.43193483      13.32533926       2.82800000       0.11989314       0.00176898       0.01280262
Fe      12.25313398      11.71600197      12.89261992       2.34800000      -0.06283827       0.06898796      -0.00850702
Fe      16.84213271      14.52252073      13.47088063       2.55900000       0.04357196      -0.28068959      -0.14683215
Fe      15.15518762      13.65087926      15.60891418       2.41500000       0.18350447       0.07424908      -0.01278149
Fe      10.32986732       9.59381201      10.45657748       2.08300000       0.15061349      -0.00707520      -0.67220891
Fe      13.08613168      17.01453770      13.75543058       2.67900000      -0.09967763      -0.38835911      -0.03875996
Fe      15.31543017      16.78464378      12.53274287       2.53400000      -0.28475735      -0.35862345      -0.12877984
Fe      13.08047884      15.21234985      15.60533931       2.40000000       0.36193626       0.29458593      -0.13903665
Fe      11.26417957       5.25505024      11.85100082       2.91900000      -0.51391526      -0.00343411      -0.03536880
Fe       8.80080216      16.98114830      15.68448594       2.80000000      -0.09395378       0.05430570       0.46759399
Fe       8.00887352      12.60650546      13.96048988       2.38600000       0.17116178      -0.28889567      -0.21965651
Fe       7.20744002      14.62168593      12.77903507       2.43800000      -0.09931332       0.46291712       0.06312908
Fe       8.69964175      10.37905457      14.62059804       2.32200000      -0.15354817       0.36481703      -0.13717199
Fe      17.27494477      11.61530317       6.54004063       2.87600000       0.38432546       0.13383834      -0.27546414
Fe       8.01244657      12.92932881      11.27087228       2.65800000       0.07160912      -0.31224988      -0.01883678
Fe      10.58112167      19.66616920      10.19321213       2.88400000       0.06211921      -0.03196901      -0.09055201
Fe       9.41039125      16.06639778       8.69587301       2.18600000      -0.10460828       0.06876335      -0.08721210
Fe      17.13474767      14.58019862      16.36113274       2.85200000      -0.31362448      -0.15297609      -0.02128386
Fe      16.03697971      12.13305214      10.26114033       2.33400000      -0.17468355      -0.07472154      -0.07308672
Fe       9.02240647       9.85506842       8.36597179       2.36000000      -0.41459488       0.13828448      -0.28033171
Fe       8.85626243      16.51598903      13.40661322       2.25800000      -0.34830845      -0.25943098       0.36757223
Fe       7.15186014      15.02327922      16.96925127       2.93300000       0.09351547       0.03057930      -0.39618860
Fe      17.45341556      14.90452177       7.08568920       2.92700000       0.17890460      -0.01337743       0.11229525
Fe      16.64674594       7.63579487      11.27243370       2.73700000       0.16436881      -0.41696136       0.09598467
Fe       6.18092647      10.97132803      14.65684682       2.75600000      -0.01850413       0.21661215       0.47931654
Fe      14.68084165      18.25545887       8.43426162       2.81100000       0.14427825       0.15286190      -0.00156557
Fe      13.79642889       6.67308088      15.79522676       2.89300000       0.14375411      -0.06119929       0.03049319
Fe      15.76621171      10.44344274      13.68470148       2.26400000       0.37342019       0.03055842       0.07447895
Fe      14.61612375       8.63541105      12.34282815       2.46800000       0.22155507       0.23476550      -0.02015836
Fe       8.50469716       6.77351665      12.37573912       2.93900000      -0.14785104       0.06768778       0.06901063
Fe      15.50106971       9.46657449      17.36919319       2.91100000       0.06551567       0.11277562       0.12624837
Fe       5.37208220      11.84432055       7.83044571       2.90000000       0.12209638      -0.24031090       0.23720563
Fe       7.01390359       8.73178045      13.86771764       2.82100000      -0.35458927      -0.06795269       0.06186333
Fe       9.20160504      15.67371728      11.11246342       2.39400000       0.22179089      -0.06138842       0.39146609
Fe      18.86967775      14.36713144      14.77208419       2.84500000       0.12055084      -0.04638668       0.10266108
Fe      13.26375402      17.75888032      10.78510016       2.45500000       0.41687748       0.30860935       0.42951708
Fe      11.34171138      12.48055278       5.98353699       2.53800000       0.05757948       0.28433842      -0.01895817
Fe      16.43448818      14.49869245       9.20726244       2.31400000       0.35969996       0.05551020      -0.29939303
Fe      17.96819209      13.89319317      11.02765910       2.30900000      -0.08631708       0.10687240      -0.10808181
Fe       9.63344556      18.36455380       8.13465991       2.90300000       0.10368707       0.06991422      -0.14714451
Fe      15.34279118      12.98942764      18.07388002       2.85600000       0.02087929       0.07159866       0.02062232
Fe      12.28627338       8.33542586       6.92109849       2.75600000      -0.26748900      -0.26656311       0.15016058
Fe      10.57105710      14.40205375       7.26758424       2.35000000      -0.11903698       0.11465110       0.22420154
Fe       8.17051167      14.32513409       7.59287228       2.20600000      -0.59665981       0.35005017      -0.13449083
Fe      10.31974835       9.46928041      16.72574341       2.83900000      -0.09848911      -0.09006675       0.09482087
Fe       7.30650599      12.25045505      16.42172210       2.73200000      -0.08612691       0.11189148       0.10413878
Fe      12.63515137      10.46789323       5.61742943       2.77900000      -0.29054123      -0.12657241      -0.24229492
Fe      10.97129993      17.38681353      10.01432501       2.46300000      -0.04802384      -0.20851439      -0.09432683
Fe      19.11615631      15.32369954      12.54927944       2.88100000       0.08049703       0.10032033       0.05449760
Fe      14.39235979       8.67567448       5.66017925       2.90300000      -0.05924780      -0.19332291      -0.09860113
Fe      12.53478221      15.63471849      17.85138457       2.74000000      -0.26537650       0.33927903       0.20353785
Fe      10.50615299       7.34817010      10.96461840       2.38000000       0.06413289      -0.13200317      -0.06004413
Fe       5.81639941      14.33242235       7.93718792       2.76300000      -0.01769993       0.04752798      -0.05904882
Fe       9.17878932      13.98055015       5.33067451       2.75800000       0.06780111       0.00643919      -0.05629334
Fe       9.42413103      12.16784311       7.30742550       2.49300000      -0.11686210      -0.15866951       0.32610593
Fe      17.63355570      16.64727516      14.00345225       2.78300000       0.18790950       0.07517303       0.13213631
Fe      11.52069026      17.19267979      16.24193195       2.69400000      -0.01150404       0.31132854      -0.07207176
Fe       5.00000000      10.24192738      12.72341051       2.88100000       0.01885113      -0.25574474       0.14076339
Fe      15.13697717      16.27753455      10.06749581       2.27600000      -0.15526277       0.02437732      -0.06561351
Fe      14.63580129       6.85938392      10.41836493       2.62600000       0.00118874       0.14035785      -0.11930707
Fe      10.64125417       8.06443552       8.61149104       2.72800000      -0.07500016      -0.35562075      -0.33500578
Fe      15.67372829      18.52688992      10.62186418       2.71400000       0.04420782       0.21666553       0.07064877
Fe       5.46793884      16.29538101       9.53079237       2.81200000      -0.37937336       0.52966332      -0.01713242
Fe      15.08374456       8.58130168      15.15102128       2.49400000      -0.17649248      -0.07338260      -0.32351156
Fe      13.10240636      19.98466279      10.22635428       2.92200000       0.18525798      -0.20045608       0.24418526
Fe      17.33608056      16.34313511      11.22224186       2.66700000      -0.05205545      -0.41535339       0.12839344
Fe      12.28416673      18.68334666       8.36677648       2.72900000      -0.17196189       0.36166806      -0.03585928
Fe      11.88516745       9.35607869      12.26724467       2.41700000       0.29213819       0.22613436      -0.02098069
Fe       9.44572831      18.18915143      11.84959744       2.67200000      -0.45258980       0.34240513       0.00380830
Fe      10.79101856      15.63122870      14.68599243       2.47400000      -0.13243127      -0.06575130      -0.00781166
Fe      18.66287475      15.28696493       9.25699845       2.88800000       0.39808307       0.14044349      -0.06919386
Fe      10.85803211      13.34140749      11.25553274       2.43000000       0.22907894       0.14945242       0.25503192
Fe      18.98219162      12.80921823      12.99051292       2.76300000       0.39836149       0.22635267       0.25110952
Fe      12.72101772       7.15979101      11.86020579       2.26700000       0.15753852      -0.12181526      -0.07768039
Fe      11.75465689      18.86576241      12.30659593       2.64600000       0.18290640       0.19546364      -0.16391834
Fe       7.38270672      10.84435145      12.57932739       2.14400000      -0.47877267      -0.06712148       0.35692557
Fe      11.93170558      11.18435410      10.56093390       1.57700000      -0.24899625       0.37670130       0.81751445
Fe       6.95585299      16.93340222      11.99736759       2.85900000      -0.11407811       0.08932106      -0.62250700
Fe      15.50067914      18.32364516      14.46998386       2.78400000      -0.17868783       0.23752295       0.04255205
Fe      12.77952063      19.12087640      14.69932162       2.86700000       0.21018228       0.08545020       0.06149567
Fe      14.87616564      11.27771135      16.04933780       2.55700000      -0.28018813       0.06006107      -0.20545893
Fe      17.16382301       9.88516731      15.54782345       2.80100000       0.15974642       0.04343025       0.13570016
Fe      15.27851548      15.94845835       7.53397823       2.50100000      -0.01665214      -0.30512947      -0.03881504
Fe      15.52573786      14.28328028      11.44692261       2.27600000      -0.27447675       0.21207423      -0.17526533
Fe       8.88561885      13.51565252      17.84540251       2.77500000       0.11081601      -0.18692285      -0.00916567
Fe      13.14804966      13.26260411      17.44335984       2.54800000       0.14940685       0.07320015      -0.20143657
Fe      10.70480453       7.21180832      13.41691446       2.47600000       0.06488945       0.06097852      -0.21549431
Fe      10.27063034       9.87789613       6.29274118       2.75100000      -0.13152774      -0.16078184      -0.35915480
Fe      16.91368284       8.28292952      13.58428743       2.82800000       0.14472587       0.10087900      -0.11637180
Fe      13.41352748      13.11750478      11.18494373       2.41000000      -0.10251616       0.04592963       0.24324235
Fe      12.09851324      14.27760053      13.17858982       2.36900000      -0.21219138       0.21020107       0.04709731
Fe       6.59861430       8.82008086      11.45468451       2.77300000      -0.17035447      -0.39747873      -0.09145188
Fe       6.08942575      13.68538698      14.94093784       2.84500000      -0.07408407       0.44558126       0.05539931
Fe       8.13946080      10.50389345      10.52710092       1.99600000      -0.18011770      -0.58918794      -0.26384729
Fe      12.90537779       8.10055071      14.07727142       2.23400000       0.00804111      -0.85754693       0.23576746
Fe      16.80569228       9.95304563      11.45538292       2.44300000      -0.00462917       0.08710793       0.01759341
Fe      13.55023524      10.91971486      18.08976649       2.86100000       0.13609679       0.12494844       0.22785873
Fe       6.56187536       9.69954362       8.82768042       2.84600000      -0.05445208       0.06503207      -0.31262856
Fe       9.08170760       8.04089711      14.98610863       2.79600000      -0.02117343      -0.15190833       0.40691461
Fe      14.57118488      15.28307693       5.34008686       2.87900000      -0.04029508      -0.05591860      -0.36562889
Fe       7.05747407      12.86835273       6.13162252       2.73500000       0.02505471      -0.43420460       0.00919029
Fe       6.72179220      16.08235390      14.59633304       2.90400000       0.04560299      -0.07781957       0.20756057
Fe      11.08437142      11.85418930      18.19030614       2.82700000      -0.17978509       0.17073220       0.24757667
Fe      17.17703378      12.35272787      14.74910904       2.57700000      -0.06510612      -0.05004763       0.17702558
Fe      12.07580771      11.19943299      16.17263245       2.33900000      -0.16369472       0.11039649       0.21212364
Fe      15.24453077       9.34163770       9.74019328       2.53900000       0.29039711       0.40915135      -0.00353018
Fe      18.60618452      11.63594335      10.82321540       2.82800000       0.00451136      -0.68841782      -0.10203814
Fe      13.04935264       9.04356655      16.50985665       2.72800000       0.07535316       0.02173450      -0.27994867
Fe      14.70269628      12.54751449      13.43366394       2.16300000       0.09162530      -0.29566419       0.18679922
Fe      14.80350274       6.51650046      13.25695177       2.85800000       0.41833173      -0.07797219       0.23105293
Fe       5.81511471      11.08829651      10.60712747       2.56500000      -0.05824987       0.20815643       0.01418371
Fe       7.57755854      10.62755723       6.68077627       2.81100000      -0.21559990      -0.15880235      -0.18423870
Fe      12.79278406       8.84277305       9.86912526       2.72900000      -0.16867292       0.12068021       0.04724453
Fe      11.01245478       9.72621473      14.46834963       2.59400000      -0.13275805      -0.13027751      -0.14833772
Fe      11.53388534      10.51661550       8.13416026       2.60400000      -0.11660308       0.22097895       0.39906975
Fe      15.51938513      13.50325726       6.67290049       2.60600000       0.01465089       0.40231965       0.09465938
Fe       9.82586188      15.68273005      17.32873288       2.69400000       0.09583570      -0.17860814       0.26247450
Fe      16.76679752      12.26674249      12.35528122       2.18600000      -0.28558555      -0.46666039       0.61526872
Fe       6.89650163      15.27659066       5.76791386       2.90200000       0.05088274      -0.06042188      -0.00030256
Fe      10.55459795      18.11905528      14.26000359       2.71400000       0.13540953       0.08351973      -0.44267475
Fe      11.15241232      16.40565593      12.28403797       2.52100000      -0.03441987      -0.33298089       0.11867252
Fe      12.57408010       5.64991722      13.93347332       2.84200000      -0.19138937      -0.12295437       0.21536608
Fe      12.38665299       6.46007223       9.53968609       2.87400000       0.01643974      -0.10107641      -0.15084963
Fe      11.42187712       7.35566843      15.77584858       2.81500000      -0.57502499      -0.19283162       0.17187047
Fe      13.18645272      16.42137620       8.74510660       2.29600000      -0.23119118      -0.19502662       0.20926701
Fe      16.65031411       7.68441018       8.83597890       2.88200000       0.08883829      -0.10506127      -0.01124036
Fe      14.25488030      19.14289864      12.60087915       2.80000000       0.04353329      -0.00319926      -0.11881972
Fe      13.86737851       9.88158032       7.71541159       2.24000000       0.25033541      -0.15432660      -0.26205781
Fe       5.16913366      15.25015262      11.71618547       2.90200000       0.09749675      -0.25009818       0.25850433
Fe      17.02043820      18.45184702      12.55655445       2.83600000       0.01715283       0.34046302       0.10533672
Fe       7.22862266      15.08264365       9.98645132       2.45300000       0.52816232      -0.62034108      -0.29449270
Fe       9.37385003      13.87046824       9.45731793       1.66900000       0.45457645       0.01395576      -0.29320892
Fe      13.42443876      17.16790355       6.41427324       2.88100000       0.09309308       0.08164251      -0.30553744
Fe      13.03618999      14.60565804       7.05896422       2.46600000      -0.26669548      -0.00641408      -0.24198604
Fe      13.61813769       5.00000000      11.74081693       2.83900000       0.19949885      -0.21806645      -0.18337215
Fe       8.65518690      14.43740840      15.32071551       2.59400000       0.02357554       0.06611537      -0.12999032
Fe      17.03403362      17.05713532       8.85157690       2.85200000       0.00452904       0.13907346      -0.30648252
Fe      11.01911998      13.82199333      16.39811203       2.55200000       0.14675132      -0.24242750      -0.06455110
Fe      13.22496806      15.47108533      11.34122526       2.33000000       0.02607367      -0.28320663      -0.14859830
Fe      11.02514421      14.12095949      18.89114756       2.84300000       0.13351695      -0.12105132      -0.20375831
Fe      11.53790161      15.05982605       9.60685688       2.40700000      -0.09348847       0.24909205       0.04157846
Fe       7.24624028      16.61701706       7.78671626       2.76700000      -0.50278299       0.05118109       0.07601586
Fe       5.59240110      13.38981377      10.22303717       2.66700000      -0.20343950       0.45505190      -0.14727899
Fe      11.78079388      12.91438161       8.76537816       2.35900000      -0.23117637      -0.32256594       0.16555412
Fe       9.08527995       8.95706103      12.51734052       2.51400000       0.37383626       0.33284279      -0.17817522
Fe       9.85293449      11.34050635      12.32276432       2.59100000      -0.28221097      -0.36417460       0.07504826
Fe      14.84161042      15.34675335      17.35629982       2.75300000       0.43774589       0.01369003       0.21601841
Fe      17.45414823      10.27235096       9.01954648       2.82500000       0.25426957       0.00335569       0.08104470
Fe       7.69343308       9.76511526      16.54651123       2.91100000       0.24009776      -0.07476645      -0.22569847
Fe      17.94222667      12.78634732       8.62862699       2.79600000       0.01075700      -0.05517852      -0.10266331
Fe      15.00466684      11.07408790       5.66149464       2.77000000       0.34744102       0.14661220       0.06953280
Fe      15.53771833      16.04750162      15.05537776       2.40500000      -0.27646381       0.27626832       0.10515610
Fe      11.68830208      15.09071299       5.21315349       2.95900000       0.12834868       0.10381731       0.17010945
178
Lattice="24.993727760000002 0.0 0.0 0.0 23.489341480000007 0.0 0.0 0.0 24.50712589" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="20.595074824447273 -0.8638077501558966 -1.9460277165411208 -0.8638077501558966 22.207461199255327 1.2234211658815615 -1.9460277165411208 1.2234211658815615 20.15794719173518" energy=-1327.81961759 stress="-0.0004735617285572115 1.9862335766770914e-05 4.4746826953574284e-05 1.9862335766770914e-05 -0.000510636829534743 -2.813126181899658e-05 4.4746826953574284e-05 -2.813126181899658e-05 -0.00046351044595145305" free_energy=-1328.34128407 "energy_our GAP"=-1334.3457319798845 "binding_energy_our GAP"=-4.015553098831165 "energy_GAP Dragoni"=-615899.4566045103 "binding_energy_GAP Dragoni"=0.6774390320133534 "energy_EAM Mendelev"=-631.396353360004 "binding_energy_EAM Mendelev"=-3.5471705244944047 energy_Finnis-Sinclair=-652.6164101674232 binding_energy_Finnis-Sinclair=-3.6663843267832763 pbc="T T T"
Fe      14.38793182       8.24582946      14.46205862       2.18300000      -0.07146062       0.05204347      -0.30383574
Fe      15.43714104      12.09500357      11.29294657       2.35100000      -0.12679092      -0.35330503       0.25310313
Fe      16.94033321      14.88873115      11.81908739       2.12500000      -0.59289688       0.34704623       0.52398062
Fe      17.09387230      10.65648355      12.46509940       2.49200000      -0.02122739       0.17777617      -0.34367717
Fe       9.76212821      12.53857494      14.43607995       2.00400000      -0.18391754       0.21915114      -0.67323999
Fe      15.51671279      10.83625933      18.58119360       2.87500000      -0.03489995       0.22860203       0.21999714
Fe      12.34955016       5.00000000      14.34768848       2.87900000       0.10438987      -0.05346146       0.32201863
Fe      12.72353805      13.97221826      17.94450111       2.43000000       0.55260737       0.11503693       0.03654882
Fe       5.51740337       8.73173216      11.70808731       2.76400000      -0.02507272      -0.12634879      -0.09783610
Fe      14.03893322      10.52937861      15.13565647       2.06800000      -0.08330080       0.38990442      -0.30704043
Fe      18.47854104       9.27846213      13.72147146       2.97100000      -0.13568016       0.18204987      -0.04822519
Fe       7.66633216       7.45833724       8.33405250       2.85000000      -0.09261964      -0.10769172       0.12367110
Fe      15.01180250       9.03421839      16.94167729       2.60100000      -0.04308404      -0.00758654      -0.21432736
Fe       8.50995336      12.31477798      12.45383401       1.98400000       0.67488831      -0.03783634       0.34152007
Fe      18.14136522      15.48915240      13.91693341       2.60500000       0.22017869       0.28654196      -0.12209835
Fe       7.39604715      12.03722025      10.20269615       2.44200000       0.41061473      -0.01394937      -0.15966188
Fe      10.15639763       6.04457907      14.32049777       2.73600000      -0.00780230      -0.14233106       0.35924667
Fe       8.26073421      13.27397003      16.36839439       2.68800000       0.26469866      -0.17039489      -0.04662485
Fe      12.17879413      16.49662964       8.30434863       2.68000000      -0.05258578       0.04741175      -0.06007909
Fe      14.82869788      17.44724579      14.32389446       2.70100000       0.45486565       0.32594612      -0.27962141
Fe      14.52101097      15.70070264      16.38473378       2.67800000       0.07214033      -0.38319117       0.05273726
Fe      16.63907773      15.22709843      17.69372477       2.83200000       0.08999096      -0.15495893       0.11815046
Fe       6.08490567      12.87617282      12.55538275       2.59800000       0.25138323       0.29464007      -0.14786479
Fe      12.66222855       7.89830657       7.53343808       2.53700000       0.11444940      -0.44936419       0.14929116
Fe       6.90618690      13.70490288       8.44156650       2.79400000      -0.32684530       0.41437235       0.02636710
Fe      18.51519428      12.05396500       8.63020595       2.66500000      -0.05742323       0.08965934       0.20253198
Fe      11.13489090      16.21662789      14.08765609       1.99400000       0.18610403       0.35841643       0.09076921
Fe      13.21865567      12.71153099       7.39784459       2.43000000      -0.21152347      -0.14729581      -0.04063572
Fe      13.48313651      13.14719447       5.00000000       2.85800000       0.04264340       0.11992577      -0.11054670
Fe      11.70008042      11.12341695      15.07566321       2.29700000      -0.29819275       0.45799183       0.08418389
Fe      16.70502818      13.81466244      15.64646275       2.42000000       0.30472083       0.09140410       0.08549751
Fe       9.86811170       5.77661590       9.91400504       2.91300000      -0.05420648       0.29116724      -0.02400589
Fe       6.48187128       9.07167478      13.95322486       2.50500000      -0.00035048      -0.10069608       0.15289891
Fe      11.25381420      10.44677245      17.37404376       2.26800000      -0.34094215      -0.30156619       0.15275435
Fe      12.34021578      17.50160862      10.57342711       2.64900000       0.45304954       0.33722151       0.01945878
Fe       5.87789730      13.18321558      15.10251628       2.97000000       0.27344237      -0.13526587       0.02513292
Fe      12.45664543      16.49725474      17.85148266       2.90300000      -0.28174669      -0.14912724       0.09020713
Fe       8.92994917       9.31659929       7.51238301       2.46000000      -0.36409184      -0.17250435       0.01307344
Fe      14.09349609      14.76776375       8.26713473       2.02200000       0.21032890       0.01998020      -0.13385031
Fe      12.70705332       8.84559582      16.24943655       2.50000000       0.00474268       0.33446211      -0.39749269
Fe      17.78721175       8.67299895      11.15090363       2.78400000       0.22283245      -0.33872774      -0.09465776
Fe       8.41309855       7.55814270      14.42591091       2.45900000       0.01786194       0.10366210      -0.35315047
Fe      16.42420325      15.64853884       8.08053301       2.71700000      -0.13791905      -0.03850965       0.10021000
Fe      11.64794088      13.91783912       8.66405191       2.51000000       0.47929503      -0.02958291       0.14863677
Fe       9.12787539       7.18892886      16.81857807       2.88000000      -0.08842687      -0.08325436      -0.03206365
Fe      16.67209301      16.78532289      10.26433587       2.71800000       0.27848940       0.19617694       0.27376318
Fe       9.29789466      13.36688095       8.54310262       2.39900000      -0.28969724       0.39779952       0.43156587
Fe      14.44211756      15.28565329      18.84796117       2.85600000       0.12338392       0.05469805      -0.02668742
Fe       9.34103041      10.89228968       9.27154891       1.89700000       0.42792419       0.15732692       0.15793513
Fe      17.31794718      13.17256511      13.31212102       2.10600000      -0.01472574      -0.25956353      -0.51614108
Fe       8.02770733       8.47870864      12.13054068       2.17900000      -0.37158820      -0.29713028      -0.01764994
Fe      12.23417247       7.34872943      14.14365662       2.32700000      -0.32114377      -0.32792464       0.33948560
Fe      12.01703908      13.39813668      11.48227252       1.73600000       0.49805386      -0.42975529      -0.34316441
Fe       9.79845646      14.63655505      12.58225441       2.65800000       0.19057575      -0.06929670       0.11341106
Fe       8.57825717      13.48555005       6.35781844       2.92400000       0.12330942      -0.14607496       0.00264001
Fe      14.48887658      16.71141530       6.99991590       2.86600000      -0.11826531      -0.01021383      -0.33456512
Fe       7.87739130      14.23285502      10.97128076       2.52300000       0.01881782       0.38182350      -0.10512862
Fe       5.18034125       8.71459526       9.26849757       2.86100000       0.19386894      -0.03221024      -0.06287754
Fe      13.30327174      10.90921561      11.23143026       1.95700000      -0.25885346      -0.09129583       0.63267275
Fe      14.25079769      13.84644116      12.45005340       2.45300000      -0.26142335       0.51660087      -0.32254223
Fe      10.31660149      14.77721011      17.68600929       2.92000000      -0.13494139      -0.10099317       0.20736582
Fe      19.12409364      10.64813387      10.79978569       2.65600000       0.22164247      -0.15278283      -0.17011329
Fe      16.71372761      16.50988546      15.58615639       2.78100000       0.29573825       0.24853328       0.06029067
Fe      17.82798435      13.89156186       7.27494766       2.87700000       0.07365189      -0.01186066      -0.40577437
Fe      19.28547890      14.17354032      12.18844607       2.60400000       0.26859756      -0.12294660      -0.18833321
Fe       9.29983381       9.98552913      13.73124326       2.63200000      -0.42239709       0.56793167       0.11856709
Fe       5.52294970      10.52583259      15.68683493       2.81000000      -0.33994943       0.14542182       0.11793156
Fe      16.39444042       7.55420311      15.56239463       2.95200000       0.13898965      -0.02618755      -0.01830914
Fe      19.26023633      11.82994820      12.84851080       2.73300000       0.46459014      -0.20658905      -0.14194004
Fe       7.86267220      14.06004434      13.95661068       2.23000000      -0.69407213       0.24010139       0.08067683
Fe      12.25716348       5.70984645       8.47472140       2.90500000      -0.08048191      -0.22867814      -0.07383078
Fe      12.07808305      15.62736343      12.14546397       1.80200000       0.24835325      -0.29448885       0.20994374
Fe      10.96947690      11.57570888      12.55917668       2.27900000       0.20976687      -0.00561993      -0.04731868
Fe      14.07319952      12.58109560      19.50712589       2.88500000      -0.10339966      -0.44246057      -0.18222121
Fe      11.77729496      13.73052278      13.97785263       2.30200000       0.16184638       0.06376848      -0.03929792
Fe      12.77181188      15.08710819       6.35668492       2.69200000      -0.25026885      -0.06918315      -0.18146179
Fe      10.24478425       7.18768326       7.90260077       2.79600000       0.01523054      -0.31207146      -0.15755615
Fe      11.05482938      13.42573223       6.13796223       2.62600000       0.12362051       0.26104385      -0.27504681
Fe      11.00591255       9.27542527       8.73735671       2.22900000      -0.09977187       0.46162186       0.18762642
Fe       8.80328815       6.21004668      12.12163734       2.76600000       0.24355755      -0.14246486       0.10518626
Fe      13.64768956       9.27720838       5.65912405       2.89800000       0.09597846      -0.23151114      -0.10729439
Fe      13.23405590       9.19663672       9.62358509       2.07700000      -0.28694859       0.22709229       0.00553778
Fe       8.49942428      16.55444346      11.26586419       2.74700000      -0.67386195      -0.10590356      -0.06693396
Fe      15.68252946      15.00654681      13.98644393       2.36800000      -0.23657640       0.35616816      -0.47208233
Fe       5.39241842      13.40435294      10.33813713       2.79800000      -0.10610964       0.18659890      -0.13895468
Fe      13.71832609      12.96892064       9.85415238       1.76900000       0.01368364       0.37285949       0.03235330
Fe      10.40349465       7.98295716      12.71113481       2.53600000       0.17942812      -0.07933117      -0.25375330
Fe      12.11226120      11.22317242       5.42941190       2.73300000       0.01929379       0.20274075      -0.09975857
Fe       9.43193482      12.00666266      18.18465753       2.83300000      -0.23354697       0.13027042       0.11699685
Fe      12.13371258      15.09257312      15.98690958       2.25800000      -0.00290243       0.07574461       0.17105973
Fe      16.78894247      10.72599416       7.40047870       2.82400000       0.26819261      -0.32922765       0.28758319
Fe       9.28613030       8.14894917      10.11575164       2.57900000       0.25815009      -0.48096841      -0.35951201
Fe      13.46307784       5.60220365      10.87232617       2.85200000       0.19248262      -0.12808887       0.06724936
Fe       6.51155331       9.37395571       7.32732501       2.86000000      -0.19615643       0.06277236       0.11652835
Fe       6.21219500      15.66754040      10.13356814       2.86500000       0.16707831       0.22193369      -0.04872015
Fe      11.39260167       9.50856080      11.17521235       2.09400000      -0.26696126       0.02163341      -0.34500341
Fe      16.32860052       9.75835882      14.68048154       2.20400000       0.42015715      -0.63266383       0.35370756
Fe      16.76643038       8.04691100       9.00847779       2.79900000       0.11315103       0.09288918       0.02987882
Fe      13.21436561       9.82002749      18.79792659       2.80600000       0.17886801      -0.24196686       0.18278983
Fe       8.81105770      16.60517588      13.81222639       2.73800000      -0.26540518       0.07419012      -0.09682638
Fe      10.32444276      16.89065711      16.28500750       2.86600000      -0.18802985       0.27812788       0.23610740
Fe      15.60477756      12.04275609      14.07139102       2.12000000      -0.87194723       0.03172917      -0.45901856
Fe      14.18674476       6.14167104      13.20690772       2.76600000       0.28539534      -0.29669113      -0.23344737
Fe      14.71031543      10.00380561      12.84676022       2.21400000       0.11677187       0.35051732       0.05550104
Fe      19.99372776      12.87111954      10.33743171       2.89100000       0.23023069       0.15221678       0.12003434
Fe      12.78671918      17.82399949      13.05631836       2.63600000       0.10246434       0.12572833       0.24579074
Fe      13.83515631      13.25587651      15.41122641       2.69900000       0.07034944       0.06226092      -0.07299549
Fe      13.24172226      11.92976218      13.33370656       2.04300000       0.10190929       0.12489863      -0.48248479
Fe       5.64683301      11.37022137       8.59518896       2.83800000      -0.39881252      -0.06740214      -0.01472011
Fe      12.78208627      10.37029532       7.55722895       2.25600000       0.25215473      -0.20207603      -0.13518073
Fe       7.33725614      11.49925267      14.52745896       2.49900000       0.27028207       0.04902772      -0.04344296
Fe      11.78277692      12.03220739      19.01342473       2.75300000       0.09719751       0.19491484       0.42250322
Fe      12.73838239      17.51042491      15.63753591       2.80900000      -0.05001522       0.06089671      -0.04645579
Fe       9.98259031      12.89901753      10.73200262       2.13800000      -0.49787366      -0.38810336      -0.38289841
Fe       6.47865697      15.41823735      12.67233652       2.95700000       0.35110536      -0.02563477      -0.32134841
Fe      15.35789394       9.15852474      10.70420640       2.31800000      -0.15177193      -0.00720534       0.16062121
Fe       7.65858604       9.22016504      15.97645444       2.58400000       0.33669181      -0.24718261       0.12750905
Fe      17.66127700      12.68864976      10.88471070       2.39800000      -0.00104071      -0.06123673       0.19294421
Fe       6.92825679       7.07551868      10.54195126       2.80500000      -0.12119163      -0.24335753       0.03669484
Fe      10.37060496       8.66874699      15.50438510       2.62700000       0.33442113       0.11510069      -0.23960206
Fe      11.22633721       8.19421276      18.12704524       2.73500000      -0.17430239      -0.30956062       0.16647997
Fe      14.98319693       9.05033768       7.78065364       2.55600000       0.06693491       0.36019605      -0.19198133
Fe       9.13080878       9.47414411      17.89467969       2.80900000      -0.28197810      -0.13484740      -0.02352286
Fe       7.78750387      11.48016779       7.57169785       2.48000000       0.01952577      -0.16921782       0.00061575
Fe      15.80600835       6.79619343      10.99952015       2.79900000      -0.21057996      -0.60966709       0.07580386
Fe      18.67533098       9.54652918       8.73102648       2.86300000      -0.18790386       0.05904132      -0.14920491
Fe       9.85402721      14.74124786      15.30806347       2.11500000      -0.61892020      -0.04734290       0.06063909
Fe      10.74570184      18.46520792      14.44099478       2.87500000      -0.12535693       0.13109265      -0.02481700
Fe      13.04171730      15.20381938      10.24113297       1.75000000       0.32141383      -0.29101506       0.20175740
Fe       6.58379455       6.78359959      13.05723520       2.89900000      -0.26774261      -0.19091373      -0.20961340
Fe      17.75986245      12.73637475      17.36506013       2.99500000      -0.18072903      -0.15019951      -0.36201880
Fe      16.22335939       8.00238881      12.95642203       2.64500000      -0.02239596       0.22093140      -0.28053715
Fe      12.23637400       9.60970369      13.49265547       2.29000000       0.43859065      -0.59529586      -0.24561458
Fe      14.58109219      11.06691255       8.98298157       2.14200000       0.01512869      -0.18395267      -0.19192003
Fe      13.51183759       7.44480273      18.08558899       2.88200000      -0.03254906      -0.05265175       0.07505794
Fe       7.03000724      10.59755356      12.15373587       2.09600000      -0.12084602      -0.24382706       0.24015983
Fe      19.26262607      13.50733993      14.71738094       2.79400000       0.35910148      -0.17213861       0.54641396
Fe       5.06365866      10.97900278      10.85625780       2.73500000      -0.09622031       0.03492377      -0.20552226
Fe      10.54629196      11.53736891       7.33246563       2.37700000       0.10835836      -0.25366269       0.33300022
Fe      15.11276231      13.36778970      17.51388312       2.42200000       0.36541603       0.18408339       0.98395839
Fe      16.03868330      12.91242687       8.46060382       2.58500000       0.00766709      -0.19275118       0.01683921
Fe      11.04261653       9.15456707       6.26264270       2.79400000      -0.26973300       0.03748040      -0.53938177
Fe       9.32846842      10.95493446      15.97834036       2.28300000       0.21359476       0.07668111       0.61082770
Fe      11.73851819       7.23942832      10.09654182       2.40700000       0.01714154       0.38894998       0.07717230
Fe      10.46699938      15.41313550      10.19910487       2.55800000      -0.32135396      -0.29171543       0.07952319
Fe      14.47766357      16.97520062       9.40366788       2.59800000       0.06769123       0.12527159       0.00862250
Fe      15.89277802      11.46274759      16.36036897       2.21700000       0.06196608       0.37208780       0.64642821
Fe      11.73836986      11.56420568       9.53061012       2.50100000       0.02892357      -0.08863870      -0.00048294
Fe      10.13724503      17.52767314       9.32515093       2.89400000      -0.20128803      -0.03844553       0.01010441
Fe      18.78187945      16.32702567      11.36565463       2.88700000      -0.06012664       0.49273981       0.15464759
Fe      18.00854110      11.49578502      15.03784661       2.64100000      -0.19861418       0.12445124      -0.25148673
Fe      16.68807642      17.13832277      12.75803637       2.76600000       0.13333108       0.23986574       0.34363031
Fe      14.25924908       7.12544694       9.18285521       2.58900000       0.31755740      -0.08720938       0.47695025
Fe       8.30244892      15.72976680       8.89087646       2.75100000       0.07050369      -0.06080705      -0.00415771
Fe       5.00000000      10.93062398      13.36723452       2.80700000      -0.35949245       0.10479914       0.18211518
Fe       7.77057660      15.68107562      15.72786590       2.90600000      -0.25428697      -0.09284743       0.20577435
Fe      14.75319929      11.41300831       6.27196782       2.71600000       0.06245357      -0.02324895       0.04207081
Fe      10.49174064      17.48057574      12.07261075       2.65000000      -0.46969594      -0.03884863      -0.09213350
Fe      11.09838633      12.86153171      16.54923422       2.47100000      -0.27537526      -0.20030045      -0.02190446
Fe      17.38448046       9.66503022      16.79933038       2.97400000       0.22275622       0.07713801       0.12670070
Fe      13.44823525      15.56288412      14.09717264       2.18300000      -0.07413731      -0.12780803      -0.18907523
Fe      15.30564106      14.12092658       6.37462449       2.86700000      -0.14912275      -0.15240518      -0.19799425
Fe      15.50467871      14.60308682      10.15163814       2.31200000      -0.25080016      -0.18367153      -0.05344707
Fe      11.50257191       5.83355890      12.18036350       2.74100000      -0.12766204       0.24835642       0.00137381
Fe      13.93041621       6.51028176      15.88346089       2.79600000      -0.13494928      -0.22698920       0.13136229
Fe      18.14566788      14.61303028       9.60504984       2.68200000       0.13594330      -0.01772851      -0.30203194
Fe      18.64386723      15.16300595      16.31344498       2.85900000      -0.08312343      -0.12326794       0.28101684
Fe       7.23929480       9.60572971       9.75359270       2.60000000       0.16663771       0.05095432      -0.11697610
Fe      14.55490050      16.29790407      11.86410092       2.43600000       0.13031511      -0.73144625       0.32904569
Fe      14.70289676      18.48934148      11.62937753       2.86900000       0.15532121       0.32764044      -0.25210630
Fe      13.46647197      11.49606158      17.20710414       2.48700000      -0.17829810       0.17704328      -0.14257751
Fe       9.18348252      10.94246720       5.63022307       2.93200000       0.02212580       0.01696228      -0.35029492
Fe       9.23486046      10.33058318      11.33278547       1.41800000       0.14786803       0.21061692       0.48400587
Fe      11.51022742       6.56446057      16.38992033       2.74700000       0.32650002      -0.33718708      -0.00219349
Fe      13.45128234       7.98646807      11.87041152       2.71300000      -0.21095501       0.08208328       0.06828770
Fe      10.21351676      15.36264702       7.42839798       2.74800000      -0.10596237       0.37653096      -0.11758499
Fe      16.84726925      10.65472916       9.81261127       2.34400000       0.13083128       0.16366905      -0.43064929
Fe       7.23617879      11.27654387      17.18096034       2.82300000      -0.30663319       0.23373815       0.31733443
179
Lattice="24.749954690000006 0.0 0.0 0.0 24.32294485 0.0 0.0 0.0 24.274130229999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="15.304437146088723 -2.7878939849391546 -4.7502207515481105 -2.7878939849391546 15.794443765123068 -3.082826596088817 -4.7502207515481105 -3.082826596088817 8.104932039122904" energy=-1334.9459275 stress="-0.0003586219974381491 6.532746679809748e-05 0.00011130978800012209 6.532746679809748e-05 -0.0003701041023204525 7.223849012489599e-05 0.00011130978800012209 7.223849012489599e-05 -0.000189919229908663" free_energy=-1335.45720537 "energy_our GAP"=-1340.9185487717664 "binding_energy_our GAP"=-4.010393838802764 "energy_GAP Dragoni"=-619358.737634984 "binding_energy_GAP Dragoni"=0.6820662738750798 "energy_EAM Mendelev"=-634.6459213741488 "binding_energy_EAM Mendelev"=-3.5455079406377026 energy_Finnis-Sinclair=-656.0562436031826 binding_energy_Finnis-Sinclair=-3.6651186793473887 pbc="T T T"
Fe      13.02304436      13.34609680      18.52076417       2.62300000       0.20130363       0.08674859       0.02975112
Fe      10.19027240      15.61799660      10.31847165       2.22600000       0.00133502       0.08338379       0.06884158
Fe      17.34974355      17.89674265      12.13190664       2.75800000       0.13436276       0.05183039       0.04941730
Fe       6.74280783       7.95558375       8.95913026       2.86200000      -0.08966734       0.10408432      -0.06078268
Fe       9.25520259       5.45237011      10.21004710       2.86300000       0.15977380      -0.23498337      -0.05203910
Fe       8.76405778      15.38777219      16.44379136       2.79400000      -0.07967705       0.25859379      -0.03800576
Fe       8.19888848      16.48491271      14.09322345       2.78700000      -0.04799709       0.04640637       0.06138534
Fe      11.48218236      11.77025313       6.90323056       2.38300000       0.09276011       0.12900041       0.12826741
Fe      10.92817829      15.35977585      15.28383535       2.51400000      -0.02198618      -0.21648615       0.44792189
Fe      16.39719245      18.89104924      14.09021734       2.86200000       0.23692044      -0.02132750      -0.08439494
Fe      19.74995469      13.75628439      11.98620895       2.89200000       0.18059909      -0.15929618      -0.08938716
Fe      10.85030534      13.08882105      13.82393659       2.54300000       0.08469630      -0.06408536      -0.23045955
Fe       8.42704423      14.04532123       9.49460226       2.54200000       0.54561039      -0.25921749       0.44572680
Fe      15.16837207       6.70018633       9.54281889       2.72600000       0.41609965       0.12779216       0.03455818
Fe      15.73837520      11.46161943      15.99599397       2.52400000       0.06902061      -0.23500901      -0.27731164
Fe       8.87592710      11.72247384      14.65860342       2.30700000       0.34504950      -0.42318313      -0.16081059
Fe       9.01980359       6.76154284      15.12030526       2.79500000       0.05530548      -0.26752291       0.20205198
Fe       6.33267398      15.20755627      10.31604940       2.87000000      -0.25088267       0.02493256      -0.12849306
Fe      10.95906419      16.77303371      17.36060637       2.85500000       0.14861024       0.19854323      -0.04840520
Fe      14.28527784      14.58429911      12.34638607       2.05600000       0.64485440       0.42960693       0.33147498
Fe      11.27295112       5.72815989      14.59776825       2.77500000      -0.14661526      -0.28110731       0.39001294
Fe      15.01168052       8.46215202       7.31773778       2.83800000       0.31821293       0.05561241      -0.16600581
Fe       9.80494566       5.80845745      12.64512369       2.75100000      -0.06504185      -0.18666255      -0.02715175
Fe       5.38624765       8.69724206      10.77887311       2.81700000      -0.34288648      -0.17967930       0.02896104
Fe      19.57034768      10.54805374      12.32301208       2.88500000      -0.22705676      -0.07445920      -0.05329591
Fe      17.00509302      13.62487677      17.47595051       2.84000000       0.10528423      -0.41772176       0.76884329
Fe       8.44387046       7.73452748      13.07985769       2.25900000      -0.05913546      -0.26418977       0.29274737
Fe      13.62949719       5.12780050      13.92942277       2.89400000       0.10594454       0.16346998       0.07261712
Fe      13.19794543      12.88560042       5.64242154       2.87900000       0.16900884       0.29380492      -0.25753966
Fe      14.77741115       8.51509759      11.63879676       2.56500000       0.04986752       0.24017231      -0.36749454
Fe      10.37247455      15.93179449      13.06700561       2.57200000      -0.39872436       0.25311467      -0.50140154
Fe      14.06755177       9.24488953       9.28922159       2.57400000      -0.05800498       0.28804213       0.01186811
Fe      17.12776938      13.81978192      15.26995454       2.45600000      -0.20102341      -0.15796591      -0.76743783
Fe       6.21287603      14.98991027      12.98002565       2.76100000      -0.02736944       0.37550028       0.20379915
Fe       6.57559218      12.54735290      13.94076421       2.64500000       0.07899623      -0.29394578      -0.12096894
Fe       9.81118228      13.31471135      16.11172970       2.17700000       0.04226345      -0.10845791       0.31836767
Fe      10.92162947       9.67577382      17.66735687       2.70000000      -0.14853694       0.01899422       0.22858389
Fe      13.36709524      18.74344220      11.74318612       2.58300000       0.18182241      -0.21515405       0.39394200
Fe       9.40655926       9.35216518      15.25754415       2.58800000       0.24254597       0.29040529      -0.47495782
Fe      15.21445528       9.67021454      17.80823230       2.79300000       0.11607418      -0.19598904       0.26762313
Fe       5.00000000      13.02776379      12.07546721       2.90100000      -0.16311263       0.19084546       0.01468361
Fe      16.28822907      15.64949523      11.70102368       2.34100000      -0.22414644       0.41551959      -0.42212986
Fe       9.32413785      13.44795343       6.95382852       2.57400000       0.09077647       0.33946806       0.10663104
Fe      15.02107884      17.33284993      12.89388073       2.44600000       0.06741937      -0.04840638       0.11547794
Fe      14.01438176      16.26688205      10.81661370       2.36700000      -0.29648176      -0.06898481      -0.09073233
Fe      11.16767696       6.09154548       8.91027261       2.65200000       0.07195124      -0.16269062       0.55742717
Fe       8.80015835      11.67600479      12.35729111       2.08400000       0.01719441       0.13985356      -0.19853056
Fe      18.10851926      11.61100261      16.06476194       2.70100000       0.28360995       0.31735424       0.24139172
Fe      13.61677620      19.11228119      14.08079577       2.86000000      -0.04534085      -0.13858066       0.07217783
Fe      16.91904023      12.51769047       9.15777619       2.58400000       0.31446476       0.24587109      -0.08000948
Fe       9.11083550       7.63122591       8.87051795       2.64200000       0.00012832       0.36220473       0.15214879
Fe       7.97612441       9.94111821       8.30776201       2.39900000       0.16112955      -0.25000512       0.08895548
Fe      10.97632806      11.29362156      15.81315648       1.98400000      -0.45267859       0.32310778      -0.20181741
Fe      13.23409513       6.99425995       8.01399658       2.64500000      -0.06500043       0.09480621      -0.42246255
Fe      13.23437143      13.38861677      10.39592774       2.25300000       0.16839158      -0.86383310       0.06047859
Fe      17.84833893      14.32160538      10.39346351       2.65200000      -0.42255103      -0.15967822      -0.32911999
Fe      13.15355631       9.02928525      13.47354229       2.35000000       0.16748827       0.69389091      -0.19812696
Fe       9.89400125       9.95520995      10.11057384       2.27100000      -0.08769884      -0.00174451       0.04866178
Fe       7.17372405      14.79477148       7.80488977       2.90000000      -0.07945128       0.19705134       0.00791175
Fe       9.52511190      17.73631834      11.40375119       2.78500000      -0.10947691       0.33852615       0.19104842
Fe       7.51881744       6.82219772      11.04181718       2.80700000      -0.16901422       0.23520937       0.05707556
Fe      13.00353902       7.17337881      15.38014445       2.58700000      -0.13508389       0.02938764      -0.15117579
Fe      15.42591615      12.96818064       7.17377828       2.72900000       0.23225897      -0.00632068      -0.15840001
Fe      19.19432831      12.45297298      13.94748165       2.65700000       0.07364040       0.19972677       0.16811360
Fe      11.32613402      18.47712156      13.16281939       2.74500000      -0.01331204      -0.02645493      -0.02801555
Fe      17.07215754      16.30206070      14.15969406       2.53500000      -0.53650965      -0.32736340       0.02940694
Fe      14.74008793       7.20129080      13.71829554       2.23400000       0.47269963      -0.49445759       0.21764235
Fe      18.04870077      12.11999588      11.46421981       2.38600000       0.09716608      -0.02893804      -0.10138108
Fe      13.18397705      15.49962150      16.49125233       2.59200000       0.07466770       0.11818800       0.16065595
Fe      11.59222101      14.46259358       6.65816932       2.67700000      -0.13624641       0.00399770       0.01443000
Fe      12.02777419       9.39642795      15.51154963       2.04900000       0.05246184      -0.48689041      -0.10277123
Fe      16.47667830       8.62684586       9.66102274       2.53000000       0.20631697      -0.03730233       0.10424376
Fe      16.76681108       6.05592627      14.01672377       2.90600000      -0.01565261       0.17883852      -0.23082993
Fe      12.58515354       9.17620212       7.02300572       2.56700000       0.11390457       0.17306838       0.02867107
Fe      18.13630270       7.34409575      15.45668399       2.84900000      -0.13806236       0.44050594      -0.02111090
Fe      18.69323501      15.94128272      11.99717608       2.71400000       0.31188467       0.52976395       0.11047710
Fe      14.75411415      16.68041048       8.39710636       2.75900000       0.31406636      -0.00577893      -0.04231935
Fe      10.79870468       7.52344200      16.49777115       2.79600000       0.05579802      -0.18266111       0.14666710
Fe      10.14670488      17.59445284      15.13239179       2.79600000      -0.00256503      -0.14133909      -0.07107460
Fe       8.54681290      14.13738968      13.98102265       2.63400000      -0.03508476       0.01043652       0.04224091
Fe      12.90924994      14.20365452      14.29259612       2.13300000      -0.03756741      -0.28981931       0.12809625
Fe      10.98353124      13.66329559       9.12389193       2.48500000      -0.01614162      -0.44124964       0.13522264
Fe      11.07655933      11.89657050      11.18802431       2.70800000       0.35080906      -0.02331205      -0.01444618
Fe      19.46157524      13.58945961      16.12598094       2.86800000       0.02223180      -0.08498684       0.11299967
Fe       9.70921964      13.81357274      11.71366691       2.29100000      -0.11678205      -0.56175614      -0.34380495
Fe      18.57410955       7.98984414      10.66051298       2.86100000       0.19607511       0.11758239      -0.24738886
Fe      15.66380157       7.35422069      16.01054860       2.88400000      -0.07558136      -0.11973217       0.19929857
Fe      17.05700832      16.47824908       9.63133454       2.81100000      -0.27382404       0.35746149       0.18798931
Fe      15.13576874      12.05279611      18.37625114       2.81500000      -0.09375293       0.12203545       0.01946185
Fe      11.93714820      14.61691633      11.73648350       2.21800000      -0.14247458       0.01828335       0.46715633
Fe      14.90353213      17.45948636      15.36820115       2.38600000      -0.24085732       0.00575247      -0.00869518
Fe      14.49433800       5.74313553      11.68632476       2.73800000      -0.10312477      -0.20114881      -0.17559028
Fe       8.71970629       8.47591950       6.51391665       2.91700000      -0.28691438       0.09753907      -0.01492231
Fe      11.34113272      10.69094062      13.43645330       2.34400000       0.38525723       0.18553448       0.31412346
Fe      11.24480530      19.32294485      10.72905128       2.89000000      -0.09298457       0.09316357      -0.04416500
Fe      17.07780636       9.37238833      16.27589305       2.63900000      -0.02315794       0.13369620      -0.21121842
Fe      12.49051394      15.55823326       9.00106374       2.58500000       0.06203808      -0.26158852       0.32332584
Fe      11.95855251       9.22312666      11.41246647       2.28800000       0.22275602       0.12514661       0.02000064
Fe      13.66390193      10.80071869      11.21096966       2.30100000      -0.59033926       0.31204794       0.29755258
Fe      15.63050590      12.86209648      11.49716813       2.58700000      -0.22193937       0.12888619      -0.19086045
Fe      19.29767319      15.01395614      14.13811329       2.71400000      -0.06020287      -0.08298406       0.23530429
Fe       7.41295059      12.98864091      16.18065043       2.59600000      -0.15499743       0.37432021       0.23916818
Fe      17.46587875       9.49095299      12.03674764       2.30200000       0.09366003       0.16411340      -0.38344384
Fe      14.50253247       9.34212703      15.50685896       2.42700000      -0.00282304      -0.11558604       0.18820172
Fe      13.07542552      18.12753087       9.39018891       2.76000000      -0.13642803       0.01266060      -0.29884672
Fe      16.02238947      15.80872804      16.71062210       2.44600000      -0.34649481      -0.25766067      -0.47708148
Fe      16.01969851      10.74340535      10.68430397       2.30900000      -0.16287132      -1.01687578       0.01071358
Fe      12.88722786      10.82384629      19.27413023       2.94600000       0.02443438      -0.24234523       0.46396068
Fe      13.11344700      13.21642469       8.07113736       2.26500000       0.16877026      -0.10124626      -0.27190284
Fe      14.57914270      11.79222221       9.20681765       2.20600000       0.05430644       0.65478314       0.54143668
Fe       9.82831967      15.62775944       7.87375829       2.71800000       0.32763426      -0.03304447      -0.21129440
Fe      13.98058156      11.02393508       7.00667515       2.61700000      -0.11480764      -0.59300870       0.30482241
Fe      10.22082973       7.51892286      11.06786460       2.60300000       0.34828183      -0.17921822       0.31759824
Fe      16.74135483      14.89295329       7.83164136       2.80400000       0.30787962       0.10556482      -0.20825780
Fe      14.89277841      14.77896436      18.47392905       2.77700000       0.17043519       0.08062677       0.45983136
Fe       8.17597510      15.71927068      11.76327389       2.40900000       0.02697644      -0.23840420      -0.07470720
Fe      12.69126429      15.84834079      18.85281454       2.82100000       0.16810264       0.00194004       0.32255903
Fe       7.60047020      10.00833083      13.50445819       2.23100000      -0.23259998       0.10380451       0.19508103
Fe      13.12224497       8.59204493      17.50488021       2.79600000      -0.03490226      -0.41382477       0.32461284
Fe      12.79118581      16.57390035      13.63814662       2.69500000       0.16385596       0.07037430       0.24012945
Fe      14.24572917      17.27847679      17.66762887       2.86500000      -0.05016402       0.11418158      -0.02074223
Fe       7.08438100       8.32002128      15.22387968       2.78500000       0.00968187      -0.01853849       0.17661980
Fe       8.91990786      11.14185226      17.20116933       2.61300000      -0.11956992      -0.17317491      -0.04730655
Fe       6.07532920      10.93479329      11.75092736       2.58500000       0.38084260       0.24507407       0.12421391
Fe       7.32228732      12.32140948       7.87006918       2.69000000      -0.39610503      -0.05645942      -0.04889720
Fe      16.18822985      10.49751999       8.01702421       2.72200000       0.28943646      -0.34540627       0.04697348
Fe      12.18295423      10.96876136       9.13778227       2.63800000      -0.12693661       0.09230611      -0.03645868
Fe       7.03103712      10.62830443      15.84992408       2.69300000      -0.27414704      -0.42316125       0.04780914
Fe      12.31166163      16.83007626       7.11339714       2.85900000       0.09750927       0.21236776       0.01804557
Fe      12.21102304      13.18677754      16.26747905       2.10000000      -0.25773577       0.54863873      -0.32502274
Fe      16.49767460       8.72652294      14.02120347       2.47900000       0.05951717      -0.16520303       0.09967606
Fe      18.66067070       7.70349684      13.13270538       2.83500000      -0.11122206      -0.36134890       0.12974924
Fe      10.89077214      14.49903108      17.90691566       2.58200000       0.13273812       0.46139610      -0.27442638
Fe       7.96235464      11.57328786      10.14982613       2.33600000       0.25509412       0.30189478       0.53691230
Fe      15.01533595      10.53961085      13.26660266       2.43700000       0.01547538       0.06127194      -0.53859394
Fe      15.40712475      18.10281009      10.55599485       2.74300000       0.58399666       0.08919466      -0.26561709
Fe      18.74183984       9.75627135      14.44336833       2.73500000       0.10190473      -0.09549368       0.21919102
Fe      16.62172065       7.03145082      11.75554077       2.66000000       0.12053988       0.04034762       0.23128275
Fe      12.99120689       7.23979467      10.41124898       2.34500000      -0.55784945      -0.40382878       0.39183696
Fe      11.80819410      16.98241040      11.23984468       2.26100000       0.22330627       0.28565550      -0.11334423
Fe      18.35587616      15.73319404      16.27011967       2.76400000       0.32584415       0.22291861       0.18823307
Fe      10.84981788       7.97225637      13.83940318       2.44200000      -0.05848382       0.30664422      -0.02326357
Fe       6.11625245       8.28496275      12.96291788       2.75500000      -0.12618787      -0.02794393      -0.50104197
Fe      17.40449127      13.99483539      12.92504711       2.48000000      -0.49043252      -0.63851833       0.07040881
Fe      13.43214825       5.00000000       9.43135260       2.89100000       0.04630084      -0.12108697       0.03441152
Fe       7.76682313       9.18754286      10.94972708       2.56300000      -0.07433947      -0.18122669      -0.15751144
Fe      14.09735509      14.96938647       6.86802863       2.70600000       0.15457529       0.54406551       0.06071166
Fe       8.68246181      13.41241857      18.18584352       2.87800000       0.05678417       0.08013955       0.35258517
Fe      14.64305493      13.49253178      16.39456610       2.48000000      -0.14309803      -0.02066715      -0.23453477
Fe       8.91790959      11.15035313       6.29833511       2.77200000      -0.04665170      -0.14691662      -0.50590479
Fe       6.63188974      15.02260525      15.32824717       2.82300000      -0.14133908       0.07768985      -0.10606043
Fe      10.85692942       7.42095178       6.91092346       2.83900000       0.14565585       0.15402998      -0.23267135
Fe       5.93122937      12.90117667       9.75967964       2.70700000      -0.23376786       0.25370320      -0.06696659
Fe      17.11272294      11.40241886      13.68470974       2.51300000       0.25440631       0.15862797       0.24607572
Fe      11.76966460       5.23475918      11.15728198       2.80500000      -0.32069473      -0.34781291      -0.00469285
Fe       8.25452297      16.64553803       9.44645617       2.82700000      -0.41663123       0.18528511      -0.30888929
Fe      13.27385425      11.53712671      14.78551655       2.40900000       0.21212866       0.21186898      -0.09898537
Fe      18.88132640      17.61984817      14.33898532       2.91400000      -0.21743810       0.02183602      -0.36300859
Fe      18.25707243      10.40688710       9.79724419       2.88900000       0.12128542      -0.15462231      -0.20410489
Fe      10.79618863       9.92559022       5.43281623       2.91700000       0.04005659      -0.25376131      -0.17999501
Fe       9.69557147      11.81902915       8.62842790       2.24800000      -0.03228314       0.15864873       0.34663020
Fe       7.33460552      13.38729300      11.69512648       2.20400000      -0.22105842      -0.24108996       0.11608562
Fe      14.93924733      15.20512988      14.57796025       2.29600000       0.71313094       0.24254815      -0.57856314
Fe      13.22242816      11.05334476      17.13359519       2.37800000       0.19547075       0.43856502      -0.82372599
Fe      12.47961318       6.80234708      12.72113970       2.31000000      -0.16014877      -0.08027355      -0.45150579
Fe      10.76049747      17.57495736       9.02257254       2.71700000      -0.28875533       0.25354056      -0.07551647
Fe      10.31635923       9.71655167       7.70956778       2.07000000      -0.31292947       0.04551105      -0.17325111
Fe      11.52955930       8.48448286       9.14279433       2.26900000       0.54133879      -0.43003910      -0.24240438
Fe      10.97649705      12.07082339      18.17572343       2.67500000      -0.22404982       0.13376122       0.15873406
Fe      12.48130831      17.78491592      15.76938744       2.71300000      -0.31742839       0.10141980      -0.02471716
Fe       5.91744183      10.50767236       9.34919243       2.80000000      -0.16968273      -0.35646527      -0.50550380
Fe      15.22437938      12.90575448      13.98813415       2.37400000      -0.57025728       0.26688878      -0.33781685
Fe       9.72584587       9.55776845      12.43576217       1.78200000      -0.17735023       0.52410942      -0.01996292
Fe      13.07346592      12.51540642      12.64476737       2.23300000       0.09667414      -0.60739702       0.06256742
Fe      15.19585760      14.45572858       9.38896014       2.59300000      -0.59713285      -0.32676835       0.48691175
Fe      10.62119732      12.61606114       5.00000000       2.90900000      -0.20559359       0.20519241       0.04385433
Fe       5.34542893      10.43824547      14.05240301       2.90400000      -0.18926231      -0.16539667       0.00072627
Fe      17.19550603      17.93900120      16.11121111       2.84800000       0.11154770      -0.16352223       0.07774739
Fe       8.52692428       8.64930619      17.25580636       2.88800000       0.02988328      -0.15051198      -0.00603612
180
Lattice="24.896392249999995 0.0 0.0 0.0 26.112327729999997 0.0 0.0 0.0 24.08139301" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="19.042504547650136 -0.5754542752112867 1.5571798840559856 -0.5754542752112867 18.415715163748946 3.7563459124517897 1.5571798840559856 3.7563459124517897 27.46843247571812" energy=-1342.42007123 stress="-0.00044077629821322634 1.332002335007484e-05 -3.604399742842634e-05 1.332002335007484e-05 -0.00042626802259727495 -8.694802944412057e-05 -3.604399742842634e-05 -8.694802944412057e-05 -0.0006358110065863721" free_energy=-1342.93603693 "energy_our GAP"=-1348.9831042477567 "binding_energy_our GAP"=-4.013579341019726 "energy_GAP Dragoni"=-622818.6664255789 "binding_energy_GAP Dragoni"=0.6830434345979484 "energy_EAM Mendelev"=-637.8363770630178 "binding_energy_EAM Mendelev"=-3.543535428127877 energy_Finnis-Sinclair=-659.1410092154555 binding_energy_Finnis-Sinclair=-3.6618944956414192 pbc="T T T"
Fe       6.89908447       8.47847542      13.61650391       2.93900000      -0.25114169       0.06546848       0.08946109
Fe      10.41924502      18.15542656      15.10703296       2.22600000      -0.24929206      -0.14515967      -0.15535236
Fe       7.03847516      10.17473427      16.33858639       3.00200000      -0.13558150       0.25580812       0.28815577
Fe      16.50545407      11.45161383      10.33644891       2.60800000       0.47547814      -0.04967214       0.20611758
Fe      12.03017933      17.03712888      11.38009940       2.29700000       0.34246429      -0.12370984       0.05958935
Fe       8.46811631      13.92294318       9.55347853       2.44000000      -0.01685309      -0.25151283       0.42853170
Fe      12.49491660      18.17699022      16.02266266       2.60100000       0.32640053       0.11255899      -0.03443992
Fe      12.59405139      14.49785275      10.35065282       1.96300000       0.32368747       0.69849575      -0.20725727
Fe      11.44183775      10.72737027       9.33070452       2.37900000       0.33231123      -0.10275829      -1.05810794
Fe      10.25818617      18.96673836      12.61457044       2.46600000       0.35570476      -0.06919735      -0.09748700
Fe      14.91683622      13.70263627      10.09902398       2.41700000      -0.02575531       0.42855036      -0.21080502
Fe      19.89639225      13.84671216      13.16580569       2.95800000       0.07452797       0.26399910       0.22358415
Fe      12.59252183      19.16166454       8.07957995       2.91900000       0.02947587       0.19843926      -0.16208486
Fe      16.02696191      17.77402548      10.03101498       2.52900000      -0.16197310       0.13852826      -0.16563330
Fe      14.69508248      14.21689736      17.80461570       2.72100000      -0.33981958      -0.36129854       0.19734535
Fe       5.00000000      12.45869090      12.11427124       2.96300000       0.06240633      -0.08221137      -0.14659708
Fe       8.16895811      18.39209740      14.24960467       2.61400000       0.21798765      -0.41815890      -0.05952912
Fe      14.28728413      10.11409216      18.39327616       2.85300000       0.04821049       0.05482964       0.20999193
Fe      16.13235118       9.14331337      11.71476912       2.60700000      -0.12301893       0.72177653       0.24499274
Fe      12.76183347      12.29122881       5.55645360       2.74300000       0.10041748      -0.33207026      -0.19353929
Fe      10.87799713      21.11232773      12.11775293       2.96100000      -0.14444546      -0.28629105       0.10880892
Fe       6.83565076      13.43218721      13.33907239       2.25200000      -0.40072593      -0.09245715      -0.35878128
Fe       7.44345470      15.93707784      13.20927125       2.51600000       0.21907383      -0.02870140       0.11488973
Fe       7.53566822      14.54152117      15.32248466       2.25000000      -0.19744911       0.20843564       0.31790772
Fe      14.90303767      12.73809943      14.01956217       2.37300000       0.04369623       0.12148838      -0.44404650
Fe      11.91362869       8.72287808       8.12186106       2.78700000      -0.17800935      -0.17374880      -0.18027671
Fe      16.86193994      17.24547816       7.70468661       2.92800000       0.12995923       0.07326129      -0.07202870
Fe      14.93277210      13.42477814       5.00000000       2.89400000      -0.09610834       0.20782822       0.07858575
Fe       6.32149629      14.47924656      11.22920507       2.52200000       0.07954878      -0.30524297       0.05957701
Fe      13.75895911      15.18364249      12.79839649       2.58500000       0.10593191       0.09669906       0.04750496
Fe      18.47912977      12.63595506      11.86492636       2.34600000      -0.07716431       0.04229398      -0.25520664
Fe      19.72059246      14.59908797      10.56873938       2.91100000       0.15121697      -0.05856043       0.27664047
Fe       8.78076183       7.58578807      15.40122147       2.89200000       0.05577618       0.09640174       0.14995434
Fe      13.38826042       6.15156452      14.92962158       2.93000000      -0.08139735      -0.09643423       0.12360134
Fe      17.36328961      14.13274483      10.31734085       2.18600000       0.11396338      -0.22350137       0.57042253
Fe      14.95416048      10.09731311      14.26121007       2.57200000       0.07742168       0.14380217       0.16419912
Fe      12.28732503       8.19816694      10.51223478       2.36500000      -0.11300452      -0.46965894       0.17892975
Fe      18.17103452      15.28202711      12.36599375       2.44600000      -0.14826990      -0.34092993       0.12661967
Fe      18.82951836      11.45108866      13.94691220       2.95800000       0.01668771      -0.23164823       0.06400784
Fe       8.53174737       9.90609712      14.72121784       2.34000000      -0.11515844      -0.44976711      -0.44496997
Fe      18.01485916      15.93476162      14.73164089       2.92800000      -0.14537963      -0.06045676       0.05614116
Fe       9.41277470       9.91707766       8.35615066       2.80700000      -0.15693621      -0.21149319      -0.30149420
Fe      14.62650540      13.23015206       7.30813215       2.58300000      -0.00836092      -0.03555240      -0.00974909
Fe      15.96418348      15.45252700       8.68889953       2.47100000      -0.26893227      -0.28984126       0.02927869
Fe       9.88977467      12.46964914       8.28048628       2.30300000      -0.06396018      -0.50704361       0.04379907
Fe       9.65999553      20.34497064      14.56954518       2.86500000      -0.16796647       0.27698912      -0.15470525
Fe      16.01082274      15.72637696      11.39595259       2.04300000      -0.02654562      -0.29512671      -0.29601618
Fe      10.87825700      14.78428744       8.12666560       2.39300000      -0.20599444      -0.08521751       0.16029097
Fe      14.75860351      15.63829376       6.32445885       2.75700000       0.07149562       0.10732950      -0.28105402
Fe      14.11367231       9.56709754       9.80881484       2.57500000       0.16800839       0.28087594      -0.10332561
Fe       9.28258060       8.03692520      13.17820445       2.31700000      -0.12907654      -0.03408800      -0.01260792
Fe       8.84883278      13.99017935      11.84281578       2.32200000       0.24070908      -0.02497523       0.09930388
Fe       6.74574015      16.81466783      15.49584188       2.71200000      -0.02736044       0.09448012       0.05278113
Fe      14.77957413       7.89619748      15.94801811       2.80800000       0.09011084       0.05989708       0.10423504
Fe       8.70396968      11.69177900       6.33073198       2.88000000      -0.14992580       0.06730505       0.02826884
Fe       8.03205999       9.88160360      12.11378614       2.18100000      -0.13001163      -0.58359110       0.25632606
Fe       9.35697588      11.38056944      10.60455584       2.57100000      -0.19722984       0.12763209      -0.09395049
Fe      13.48112153      20.77760350      10.18700988       2.89000000      -0.19478768       0.16464097       0.04371334
Fe      12.23999312      14.04799776      16.90994954       2.35200000       0.26619143      -0.07985982       0.07646091
Fe      16.81674816      13.03779478       8.41512760       2.37200000      -0.02868571      -0.03044046      -0.33198953
Fe      10.95972551      10.96296740       6.70016337       2.72500000       0.17395863      -0.16714406      -0.05643823
Fe       5.69066474       9.81905153      11.68505068       2.91100000      -0.01857785       0.06570281      -0.05779404
Fe       7.61684960      18.01646900       9.47236794       2.83600000      -0.21111337       0.24438830      -0.35023362
Fe       5.69212095      12.97251068      15.46559814       2.93400000      -0.13299509       0.03339627       0.08105828
Fe       8.27214787      14.17383480       7.31050663       2.87100000       0.13657504       0.09099876      -0.62359383
Fe      10.41585127      13.46584652       6.07502765       2.72800000       0.08189758      -0.33765325      -0.32933511
Fe      10.03700353      18.54125694       8.24553167       2.92800000      -0.06738855       0.08925026       0.08958396
Fe       8.99852487      19.87151712      10.37706047       2.82900000       0.05046622       0.46465773      -0.05833848
Fe      11.78465118      16.94936985       8.98584592       2.53000000       0.36925383       0.34727098       0.23663716
Fe      13.77985743       9.15905481      12.25684650       2.17700000       0.01717187      -0.19316520       0.02592021
Fe      13.17095740      12.97061417      12.20171088       2.31700000      -0.46465380       0.09030060      -0.31913355
Fe       9.52254273       8.82876272      17.29033767       2.84800000      -0.07060426      -0.29975308      -0.00694643
Fe      16.89749992      14.58927208       6.55437099       2.77700000      -0.04039371      -0.06442272      -0.32922450
Fe      11.56125820      10.00782390      17.91273508       2.80100000      -0.20519842       0.03049862       0.34340928
Fe      16.37117845      13.93549465      16.05943430       2.61100000       0.05500755      -0.55322456       0.02351383
Fe       9.29926747      11.11876276      16.98698709       2.55800000       0.26785380      -0.03177308      -0.43402027
Fe      12.63215703      10.96397139      13.94225830       2.70800000       0.13596825      -0.07346724      -0.03333284
Fe      10.37940689      15.35434586      10.42329860       2.18500000       0.13979021      -0.22140142       0.58918398
Fe      15.22021808       7.63472062      13.58050605       2.78200000       0.44042614      -0.31705562      -0.06220748
Fe      14.80521028      18.38369673      16.49063617       2.89800000       0.07484557      -0.07406927       0.32305673
Fe      18.07082354      16.51019955      10.08901088       2.83900000       0.07170146       0.21311286      -0.04515638
Fe      16.04287614      13.45613362      12.18051912       2.23900000       0.10281916       0.01941667      -0.21897543
Fe      16.72861267      11.23969273      12.92863030       2.26900000       0.66807657       0.12689362       0.12955028
Fe      13.70005925       7.19797802       8.89170048       2.74300000      -0.04408744      -0.14648711      -0.45073312
Fe       5.94487740      15.04707582      16.92820552       2.87000000      -0.34318962      -0.33181274       0.04982974
Fe      13.18279955      12.21262211      18.28744109       2.65900000       0.08615288      -0.00926048       0.25090692
Fe      11.04599612       6.87085503      14.42713139       2.68600000       0.27494072      -0.06025116       0.06918588
Fe      13.02635314       8.51622926      14.45570592       2.23900000      -0.09058453      -0.54812866      -0.03581608
Fe       9.95485181       8.97324523      10.67881210       2.54700000      -0.20084201      -0.22860399      -0.05520398
Fe      15.93295616      15.42751891      13.83669514       2.49300000       0.13061077      -0.13427348       0.00287218
Fe      17.60171799      13.52178931      14.05311180       2.47500000       0.17388711      -0.17959722       0.02732895
Fe      10.15520844      15.94998214       6.24445092       2.89700000      -0.44561050      -0.07244087       0.04450278
Fe       7.65985026      11.64249716       8.48288600       2.53700000      -0.06403172       0.12835833       0.44055646
Fe      13.38283657      16.22151977      17.16175803       2.68500000       0.04005055       0.18156800      -0.01625756
Fe       7.69646230      13.16865141      17.41394886       2.92600000       0.17285340       0.14453617       0.21680421
Fe      15.05589857      19.64964389       8.78857646       2.89200000       0.30047558       0.07765628      -0.18119648
Fe      15.92534537       9.89929356      16.69678810       2.74500000       0.23633321       0.09077015      -0.21412891
Fe      15.34027041      19.59152077      11.56411034       2.93300000       0.00382668       0.19341833       0.05881709
Fe      12.54597025      14.60694365      19.08139301       2.85500000       0.04742328       0.03936542       0.04454947
Fe      10.85337707      16.43226100      17.06288459       2.73600000      -0.19261871      -0.25914080       0.49428452
Fe      12.34093307      16.85115615       6.73727053       2.73000000       0.16142250       0.25428806      -0.16688794
Fe      17.15537354      17.52220879      12.34173061       2.79600000       0.25229807       0.39312571       0.10139996
Fe       9.23648310      16.14983342      15.21385222       2.34000000      -0.43886850      -0.05103779      -0.09407589
Fe      10.21040891      14.73216491      18.60762659       2.77500000      -0.14352700       0.04925903       0.09255059
Fe      11.01995932      12.97356067      10.33749530       1.90900000       0.06164696       0.00868750      -0.02924129
Fe      17.90157303      10.77840387       8.30323924       2.75900000       0.25374329      -0.01827640      -0.29177766
Fe      18.34906072      10.23261036      11.31112894       2.99400000      -0.19160718       0.17546909      -0.13268620
Fe      12.84188943      19.54058696      12.22849704       2.47500000      -0.00787170      -0.18081988      -0.21910436
Fe      12.54510295       5.77544811      10.57408039       2.93600000      -0.04012750       0.02380955      -0.00660346
Fe      11.79247609       5.00000000      13.10071220       2.88100000      -0.05962022      -0.37781046       0.06683159
Fe      18.54094205      14.87685586       8.32216626       2.75000000       0.24874998       0.10865134       0.13626803
Fe       5.97411933      17.87996356      13.35531003       2.88800000      -0.35430282      -0.14883368       0.16486791
Fe      13.17046943      10.71265582       7.57346477       2.29500000       0.18873637       0.34237973      -0.59269171
Fe      14.37732188      17.41314585       8.02853275       2.53400000       0.01375504      -0.06707425       0.16475493
Fe      14.02797909      16.77531406      14.73745198       2.34800000      -0.03378903      -0.01025437       0.39744345
Fe      11.51367061       8.60150256      12.70704843       1.71000000      -0.02084606       0.37255220       0.31624713
Fe      12.11508524       7.76575137      16.60437372       2.91700000      -0.15060615       0.00447329       0.04657768
Fe       5.86675165      16.77665991      11.15502710       2.85500000      -0.17047767       0.24353859      -0.00196077
Fe       9.79442588      16.57599361      12.85936522       2.57700000      -0.12336371       0.03967382      -0.13192533
Fe      11.44129320      14.87183485      12.55043282       2.37600000      -0.21939372      -0.37768926      -0.16942762
Fe      15.74861191      16.17913138      16.41848179       2.68900000       0.48465137       0.11508438      -0.06900789
Fe       9.91645521      13.77241551      16.39383944       2.59700000      -0.45533423      -0.13706686      -0.10925820
Fe       7.44164186       9.59697977       9.85350539       2.72300000       0.10681363       0.20845618      -0.30823881
Fe       6.74663050      15.73238002       8.94471151       2.81900000      -0.33881552      -0.07937472      -0.19102866
Fe      12.20544575      13.34886526      14.51979356       2.40900000       0.17681187      -0.14251653      -0.07353110
Fe       7.97745297       7.60417272      11.21104135       2.94100000       0.19509422       0.11628554       0.17961586
Fe      12.25098159      12.91783624       7.84899852       2.47200000      -0.17917564      -0.56889336       0.85946336
Fe      14.27623628      19.13532583      14.20189377       2.75300000      -0.14781715       0.25293867       0.24536437
Fe      14.78846998       7.28489798      10.96739677       2.80600000       0.26711644      -0.18713115      -0.18646369
Fe      14.63946914      17.51394508      12.41458084       2.53700000      -0.21496056       0.12608114      -0.22449263
Fe      12.56470049      14.58901763       5.95903584       2.65500000      -0.02579815       0.19880423      -0.08715395
Fe       5.48949286      11.06061806       9.56366043       2.85800000      -0.30623877      -0.11535620       0.06935357
Fe       8.25633250      15.66006869      17.39236986       2.66300000       0.05050084      -0.04577505       0.07461072
Fe      10.70739274      12.40322763      18.42871447       2.82800000       0.30226740       0.01407706       0.31280505
Fe      16.33850331       9.00318196       9.19095285       2.84600000       0.23204623      -0.33650156       0.05878710
Fe      16.73423352       9.69876776       6.53195145       2.85200000       0.02250714      -0.31752564       0.25057501
Fe       9.10757755      16.31745653       8.51092511       2.49700000       0.05054662      -0.17438135      -0.12422018
Fe      13.39633542      15.13021870       8.22348959       2.38500000       0.29766145      -0.05290764       0.25313580
Fe      15.45098922      11.04362172       8.16749770       2.43600000      -0.11905063       0.13748297      -0.02313852
Fe       8.13714258      16.02190524      10.87208087       2.22000000       0.24908566       0.37475153      -0.32534500
Fe      16.76279991      12.12456121       6.19076152       2.66400000       0.04093819      -0.22269293       0.01679753
Fe      10.29547376      10.32980272      13.00236791       1.44000000      -0.73240052       0.20036192      -0.56418235
Fe      13.08262350       6.79007792      12.65109289       2.17100000      -0.20919077       0.13222791      -0.29252473
Fe      14.74562860      10.88692607       5.77894591       2.80300000      -0.02172812       0.17808003      -0.18622782
Fe      19.00871330      12.52268507       9.54286326       2.72500000       0.22120532      -0.17126450      -0.23016133
Fe      11.71795296      15.64047798      14.94214581       2.61500000      -0.09052433       0.46756070       0.10282187
Fe      16.66007052      11.63756887      15.34636685       2.58100000       0.46022654      -0.06032746       0.36633274
Fe      10.53599162       6.54062664      11.76788779       2.70900000       0.23314114       0.01538596      -0.16968640
Fe      12.16658005      17.60444925      13.54414472       2.35600000       0.32185139      -0.12368888       0.39897793
Fe      14.25769884      12.09915853      16.15296428       2.51000000      -0.21486961       0.30047168      -0.00471100
Fe       7.89731633      12.19748759      15.26489557       2.17000000      -0.26351909       0.38037112       0.70070241
Fe      13.38261651       9.86898100      16.32476588       2.26300000      -0.37293244      -0.08502519      -0.00163115
Fe      11.76013242      11.68603322      16.28248162       2.21600000      -0.06587794       0.31206745       0.56067649
Fe       7.81467664      18.19225355      11.87458786       2.38300000       0.25629387      -0.12581401       0.10873331
Fe      12.12649426      10.77557770      11.45384749       2.36900000      -0.05741938       0.02976976       0.47495090
Fe      10.17756960      11.81606812      14.77250794       1.69900000       0.25631532      -0.10885797      -0.46623828
Fe      10.83430487       9.35879639      15.32742201       2.64600000       0.22940243      -0.02803574       0.06683025
Fe       5.31696211      15.20128043      13.83998530       3.00300000       0.30974871       0.15499151       0.28528574
Fe      17.12285139       9.22620782      14.17437122       2.91200000       0.05848576       0.03286416       0.12119731
Fe       9.52113717      14.09606293      14.04423876       2.26900000      -0.02437418       0.22370461      -0.18735001
Fe       9.87269799      17.66848305      10.54420887       2.25500000      -0.45010237      -0.04311516      -0.36927923
Fe       6.12777872      13.36829991       9.09942724       2.79800000      -0.32406192       0.14685571      -0.25840210
Fe      11.37487687      19.48928086      10.22040782       2.52200000       0.20386794      -0.23980788       0.02511853
Fe      13.60380474      18.42073783      10.18744046       2.21900000       0.02654268       0.17294137       0.00620735
Fe      16.26545072      17.76661712      14.56176013       2.74300000       0.38335034       0.19130918       0.16473620
Fe      14.15651544      16.21065318      10.29311336       1.93900000      -0.95299970      -0.52724099      -0.44626473
Fe      14.13389405      14.51494641      15.39753952       2.36100000      -0.47745537       0.38720226      -0.02926650
Fe      13.61692915      11.91202363       9.69358774       2.36200000      -0.64429195       0.53426443       0.33372953
Fe      14.65865381      11.28259002      11.83221588       2.23500000      -0.51280932      -0.15096491       0.17287754
Fe      14.61202363       8.83789418       7.38251247       2.71500000      -0.16179522      -0.14597896       0.04850413
Fe       7.01171637      12.01277154      11.05757751       2.47800000       0.15504938       0.23041554       0.21438661
Fe      11.99394242      19.96940629      14.42747529       2.77700000      -0.12585105       0.66330941      -0.05687847
Fe       8.24589207      20.35272794      12.62821341       2.86500000       0.14780147       0.50267391       0.17790111
Fe       6.33917271      10.99036107      13.74087526       2.77200000       0.05793641      -0.07474449      -0.33002649
Fe       8.57121630      11.91798988      12.98372328       1.76600000       0.38431036       0.01488086       0.30543934
Fe      10.47244264       7.04825085       9.35149471       2.96600000       0.08522493       0.22301569       0.14731870
Fe       8.64352245      17.93738101      16.71522617       2.88100000       0.10681187       0.15241629       0.03212434
Fe      10.82858621      12.56722937      12.62030953       1.63000000       0.36036350      -0.31061183      -0.55326839
Fe      15.87606999      12.06793895      17.87966392       2.86700000       0.10000204      -0.00023634       0.04062849
Fe      18.87721109      12.79824149       7.11372087       2.87500000       0.00645192       0.05475019      -0.07103891
181
Lattice="25.84634379 0.0 0.0 0.0 24.524746980000003 0.0 0.0 0.0 23.75078799" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="15.366655594054917 1.2560603958309557 -0.858840663295636 1.2560603958309557 9.898602964941196 4.309753529035591 -0.858840663295636 4.309753529035591 11.964058992542336" energy=-1349.85393072 stress="-0.00035891239613324916 -2.9337264936827123e-05 2.005957369665795e-05 -2.9337264936827123e-05 -0.00023119743178816457 -0.00010066106814083403 2.005957369665795e-05 -0.00010066106814083403 -0.0002794394039880875" free_energy=-1350.35410573 "energy_our GAP"=-1356.4935954628727 "binding_energy_our GAP"=-4.013668515804045 "energy_GAP Dragoni"=-626280.1448804272 "binding_energy_GAP Dragoni"=0.6754481170069084 "energy_EAM Mendelev"=-641.1337237482194 "binding_energy_EAM Mendelev"=-3.542175269327179 energy_Finnis-Sinclair=-661.9677534647301 binding_energy_Finnis-Sinclair=-3.657280405882487 pbc="T T T"
Fe      13.61349752      13.29509706      16.51041446       2.12100000       0.09016482       0.22418488       0.41632903
Fe      14.04471397      17.97761643      13.83203660       2.44400000      -0.06952493       0.22256375       0.36844730
Fe      12.95573126       9.95739598      14.99367555       2.06200000       0.38667037      -0.32087755       0.35333269
Fe      10.24449884      16.35359122      12.56866563       2.23200000      -0.23374392       0.34411034      -0.28655578
Fe      10.51191991       5.88427996      14.04766139       2.92700000      -0.30316753       0.06387534       0.22254146
Fe       7.64184533       6.90514657       9.70968380       2.91400000       0.04956409       0.04618283       0.13008614
Fe      10.57402239      14.54066232      10.92133287       2.45200000       0.26185403       0.13753493       0.24275393
Fe      10.85549752      12.37446004      12.77902404       1.61100000      -0.06304571       0.36180339      -0.24358659
Fe      11.92532106       5.00000000      10.87721283       2.86600000      -0.23065082      -0.30690200      -0.27959559
Fe      12.70981614      18.39279929      15.90399279       2.77900000       0.18622562       0.06104952       0.00481366
Fe      10.30573764       6.16424555       9.23012589       2.84200000       0.18425898       0.09922324      -0.06294148
Fe       5.73999064      10.74171284      10.43206723       2.72500000       0.25837114      -0.01505245       0.03612080
Fe      18.05386373      13.71660592       8.94849635       2.69800000       0.31539504       0.05444102      -0.04554158
Fe      12.23113011       9.08634858       5.07819240       3.00700000      -0.01468355       0.18943562       0.39580243
Fe       7.48748606      14.76114777      14.78715789       2.80900000      -0.11344486       0.24138599       0.33324111
Fe      15.34193736       9.32558885       5.67530767       2.79000000       0.20176878      -0.29643916      -0.07867620
Fe       9.64812955      10.62367518       9.07075777       2.33900000       0.03005427      -0.07975590       0.17656209
Fe       9.28757647       8.21186795      10.75199465       2.54400000      -0.38035910       0.29415479      -0.31116995
Fe      13.99349184      12.63247996      18.75078799       2.87100000      -0.03993406       0.21523861       0.34499836
Fe      13.88549316      15.93268844      15.74786828       2.62200000       0.22877452       0.12681113      -0.08458590
Fe       9.61108189      16.35732004       6.69906845       2.87600000       0.13339091      -0.05812740       0.24524821
Fe      12.38089696       9.05344604      12.95648713       1.95500000       0.48252239      -0.49207959      -0.35042466
Fe      15.99996819      18.79164887      12.72523937       2.84100000       0.00657332       0.31905790       0.08302182
Fe      13.19703400      13.57350803      14.20075777       2.06300000      -0.45418268       0.53971443      -0.31270091
Fe      12.07285417      19.52474698      13.68394284       2.92200000       0.00647355      -0.18722138      -0.14607693
Fe       9.87580237       5.91373472      11.63599480       2.74500000       0.21404799      -0.18376624      -0.18045252
Fe      18.09995100      11.01991232      16.23166101       2.81500000       0.14194310      -0.24622124       0.35965985
Fe      17.42915498      17.10100206      11.68325260       2.74100000       0.03230698       0.11346108      -0.28342597
Fe       9.48150656      13.06340811      14.86724482       2.52100000      -0.18535745      -0.08973752       0.11719319
Fe       6.83842555      12.63564492      13.99919448       2.64400000      -0.12840751       0.20080564       0.16145290
Fe      17.76147289       9.53646695       9.99939029       2.49500000      -0.25364864      -0.04477828       0.25532945
Fe      19.02211440      11.50507514      13.77128100       2.29200000      -0.11260235      -0.46232787      -0.43853790
Fe      16.29627919      15.43147517       7.49627863       2.93100000       0.19248374      -0.33666599      -0.01219319
Fe      15.16587441      12.96315403      12.91024262       2.53000000       0.02535030       0.20300274       0.15562631
Fe      12.84273001      11.40609002      12.98385301       2.01700000       0.16684586       0.19675448      -0.22155521
Fe      12.04984308      15.75373916       8.53691631       2.48900000      -0.48910044       0.40562374       0.34996399
Fe      17.78572316      13.39219151      12.98264873       2.37800000      -0.11929803       0.34197855       0.41621777
Fe      13.29857607       9.91432648       6.94275521       2.48700000       0.13411425      -0.02222263       0.17882321
Fe       8.72391019      14.22969089      12.70412661       2.61000000       0.32546467       0.03610823      -0.06733927
Fe       7.50325280       9.41852439       9.15703851       2.19900000      -0.31196558      -0.27479143      -0.29412298
Fe      12.76813389      13.58177509      11.84176845       2.18900000       0.14551533       0.14142444       0.32346513
Fe      17.17880702       9.79629025      14.19445846       2.46000000      -0.08985535      -0.43743990       0.17105945
Fe      16.66484303      15.58780845       9.93901601       2.43600000      -0.01530399       0.20923843      -0.26730766
Fe      16.10018849       7.20221690      10.43156524       2.46600000       0.18553775       0.42036450      -0.36719854
Fe      13.05544868       9.98513467      10.96034650       2.06400000       0.40904041      -0.16736724       0.08792095
Fe       9.34014030      12.40449677      10.78095854       1.94100000       0.57105225      -0.16850260       1.04915793
Fe      14.10392549       5.82767095      10.62930296       2.65100000      -0.38079164      -0.13803808      -0.29874111
Fe      11.89706629      16.12640609       5.90198859       2.84800000      -0.01554154       0.19413760       0.29515262
Fe      15.71916041      12.02808505      17.02065805       2.65200000      -0.11959737       0.07145157       0.24001427
Fe       8.64750202      14.17909136       7.29826924       2.44800000      -0.21615806      -0.26913950       0.18626174
Fe       9.64825974      15.76030895      15.04263997       2.66600000      -0.10635111      -0.44129930      -0.40872931
Fe      16.23839713      16.82715736      14.13809973       2.68800000      -0.35299641      -0.09952120      -0.27721687
Fe      13.72870382       8.11983480       9.19366322       2.49500000      -0.11881032       0.35096420       0.25531642
Fe      11.32828231       9.58203676      16.65972250       2.84300000      -0.25793949      -0.04034595       0.22155281
Fe      11.66432162       9.44865339       9.14743904       2.23800000       0.08230852       0.03259192       0.31902566
Fe      16.68551119      11.48476428       9.22386312       2.42200000      -0.18646275      -0.50107190       0.40290448
Fe      16.27177835      15.15631609      12.42813685       2.38500000       0.66885178       0.03770574       0.50270906
Fe      13.86575972      19.35278692      11.60221411       2.88800000       0.12260767       0.06037385      -0.01366923
Fe      19.10972278      11.43395184       8.63212146       2.75600000      -0.04739552      -0.38927431      -0.10978581
Fe      18.78732881       7.66580416      10.98186367       2.84600000       0.03641552      -0.32081378      -0.08341922
Fe      18.82557926       9.60019364      12.33251108       2.48300000       0.43236914       0.31884578       0.21381763
Fe       5.00000000      12.27731023      12.25453519       2.90300000      -0.38239967       0.31517873       0.20597941
Fe      18.78866387      12.02054792      11.06129553       2.41900000      -0.55935834      -0.38987917      -0.06212586
Fe      16.77291135      12.13428118      14.76424784       2.46700000      -0.01682228       0.27378485      -0.29860115
Fe      15.69908506       8.94295758       8.30707143       2.50200000       0.06748466       0.31508911       0.06046859
Fe      16.86783128      11.16893417      12.12008370       2.36700000      -0.00673023      -0.16062604      -0.00770501
Fe       7.16436034      12.51444657      11.55301525       2.08300000      -0.41772103      -0.06486872      -0.46054253
Fe      14.68601254      14.48211687      10.82803844       2.04300000      -0.40030024       0.21002981       0.52915898
Fe      11.67581299       7.70382903       7.46088096       2.62800000       0.41921365      -0.21301447      -0.00157610
Fe      14.46747277      16.02085367       9.05659353       2.27300000       0.08163492       0.04444662       0.09632075
Fe       6.44491118      14.60719663      12.31766626       2.90900000       0.00060707       0.46352259      -0.09001567
Fe      13.13456232      17.96381575       9.69209081       2.60500000      -0.15079023      -0.02859265       0.10828437
Fe      11.74349126      12.03713847      15.45026583       2.56700000       0.26085165       0.15600582      -0.20961197
Fe       7.92351679      14.27026895       9.96740482       2.47700000      -0.04504724      -0.13108711       0.03178523
Fe      11.73890688      11.74386474       5.48460708       2.70700000       0.14875305      -0.00961427       0.43230830
Fe      13.49886375      12.63386319       7.11245371       2.26200000       0.50755803      -0.28016903      -0.22085930
Fe      15.46618571      13.48524416       8.56390535       2.62700000      -0.39086432      -0.00730516       0.02211139
Fe      15.47471334       9.77358057      10.63471690       2.33700000      -0.73554612      -0.57323556      -0.19167435
Fe       8.02278662      10.71517463      15.14492224       2.80500000       0.09106456      -0.09034875       0.17880864
Fe      15.80110097      17.92562693       9.60518431       2.99900000      -0.04539527       0.07008221       0.26093487
Fe       9.78240263      13.58611072       5.19480681       2.97700000       0.20834574      -0.38354110      -0.00590580
Fe      17.31460484      13.72088654      16.97353540       2.86500000       0.32924138      -0.00413962      -0.30695554
Fe      14.84858519      17.05602237      11.54159125       2.45700000       0.16557726      -0.02804012      -0.39922064
Fe       7.60580903      12.83545969      16.33250731       2.85900000       0.06497818      -0.15259858       0.22779990
Fe      17.61464703      14.89949061      14.91065325       2.32600000       0.30715546      -0.11891808      -0.04333088
Fe       7.64787011      12.03794399       8.85427691       2.65100000       0.04608734      -0.12700211      -0.06584507
Fe      15.50523896       9.73565470      15.89730078       2.61000000       0.06558232       0.12040692      -0.26150581
Fe      11.08742366      14.48319989      13.46298340       2.08800000       0.79098293       0.07876303       0.06085227
Fe      16.65211422       7.53921342       6.56146885       2.84600000      -0.27334538      -0.10689600      -0.18334412
Fe      19.24785513      13.24375943      15.20910176       2.87700000      -0.22606621       0.14716061       0.35096486
Fe      10.77908061       9.83875152       6.83217568       2.18100000      -0.47712526      -0.46896003      -0.58907933
Fe      11.30180180      14.04523177       6.93016520       2.50400000       0.00091835      -0.12073303      -0.06542128
Fe      14.20726422      11.51942371       5.11093706       2.85200000      -0.41213758      -0.01543908      -0.45460644
Fe      11.67107009      14.53541188      15.84600225       2.28100000      -0.69150787      -0.05856407       0.31666390
Fe      15.12981151      14.55930961      17.80526995       2.67800000       0.28609904       0.08070946      -0.12445580
Fe       8.16380328      10.39582293      11.08492960       2.17000000      -0.20652990       0.16865916       0.15793884
Fe      11.79853695       7.73335867      15.02470669       2.57900000       0.09814447       0.04873681      -0.48326116
Fe      11.45858974      16.67494181      16.81232483       2.79400000      -0.18394227      -0.11082115       0.09105496
Fe      11.78127837      11.54610919       8.09754219       1.97500000      -0.00003229       0.68022811       0.07473647
Fe      12.19748957      17.78500096      12.19362031       2.34200000       0.25254196       0.39307057       0.34426972
Fe       8.33507783      16.39878630      10.94967582       2.71000000       0.28538472      -0.09322403      -0.16748604
Fe       9.70156582      14.08111367      17.06306285       2.89100000       0.22191961      -0.00178355      -0.31410990
Fe      15.53577682      11.15340606       7.11835551       2.24400000       0.08341363       0.52538006      -0.24242994
Fe      12.80803122       5.93978572       8.64928796       2.77900000      -0.35797786      -0.25988703      -0.19784461
Fe      13.73898891       8.24026312      16.49112555       2.88300000      -0.06734216      -0.13376397       0.45978171
Fe      12.71887465      14.98516972      18.01068434       2.77700000       0.01870165      -0.13051978       0.43913511
Fe      10.59569246      10.11950099      11.65102476       2.54400000      -0.21222056       0.07420515       0.24464085
Fe       9.63227953      18.64125835      11.97588931       2.91200000      -0.22887429      -0.30569454       0.26295792
Fe      14.01187832      10.99036920       8.97703514       2.30800000      -0.29752760      -0.25779390      -0.23011208
Fe      14.40676310      11.72982276      14.96162010       2.11000000       0.07073661       0.03574530       0.04685235
Fe       6.42231443      10.42772833      12.92844482       2.79800000      -0.11927811       0.25142803       0.04656583
Fe      20.59853124      12.98540204      10.25985811       2.91800000       0.16763123       0.16019410      -0.10975261
Fe       6.31753566      13.80915184       7.75677576       2.82800000       0.00201172      -0.23107461      -0.05519402
Fe      12.91171604      13.65760307       9.28456700       2.58600000       0.29628825      -0.04465866      -0.12112493
Fe      13.62489651       6.11081853      15.02953660       2.90400000      -0.02682288      -0.28955726      -0.03697708
Fe      18.41428138       7.63439165      13.79442343       2.74000000       0.24461381      -0.26176971       0.11696097
Fe       7.18917298       7.83492679       7.49379007       2.91500000      -0.21885693      -0.05576920      -0.17508817
Fe       8.77469242      11.60912794      13.05131786       2.05700000      -0.07198690      -0.30206861      -0.00958042
Fe      16.64979404      13.24790911      10.83115897       2.13200000      -0.05017555       0.14531804       0.12720517
Fe       9.72109034      15.61185913       8.89767500       2.26800000      -0.12816151       0.38434560      -0.46241888
Fe      17.38818995       6.11536316      12.24311912       2.82700000       0.08457038      -0.28311467       0.06282803
Fe      15.28028982       6.36786402       8.31199855       2.78800000       0.32376859      -0.09932424      -0.13871863
Fe      18.77665737      15.85764328      13.21436848       2.79600000      -0.04195746       0.17902302      -0.26114061
Fe      18.65573601      14.71772626      11.10494427       2.68400000       0.17580396       0.19874641      -0.02871616
Fe       8.17174719       7.01404776      12.92770459       2.87400000      -0.11566926      -0.59732140       0.08257181
Fe      17.46011348      12.45559523       7.02579097       2.77100000       0.40622553       0.17995524       0.02329237
Fe      14.09223360       7.95250313      11.65423389       2.25500000       0.14073906       0.72997597       0.24990811
Fe      12.55818194       6.30473064      12.82239661       2.61500000      -0.17357392       0.65886612       0.09790029
Fe      11.13323202      17.85291140       7.99027315       2.78300000       0.10596668       0.15460771      -0.39733428
Fe      11.77233710       7.51996784      10.63442592       2.68400000       0.22862823       0.04057351       0.14231060
Fe      10.17890314      18.09389436      14.29411943       2.76300000       0.01229317       0.30062872       0.12857408
Fe      14.50705689      12.04294568      10.88339561       2.35600000       0.02338693      -0.19958298       0.23649221
Fe      13.92629196      15.56445259      13.22375212       2.49500000      -0.00508290      -0.45770627      -0.28845736
Fe       9.74570317      11.42488351      16.72937009       2.75900000      -0.25213388       0.10647625       0.01527324
Fe       9.48366962       8.23842462       8.28554839       2.40400000      -0.30473541      -0.38989319       0.08278827
Fe      12.69736485      15.85147164      10.95708530       2.41100000      -0.13789223      -0.84918505       0.00239964
Fe      12.92199448      13.84765471       5.09469143       2.88900000       0.22502552      -0.12475527      -0.31639825
Fe      10.46663122       7.91428663      12.87209850       2.19900000      -0.18226368      -0.10768664       0.42161175
Fe      11.98078810      16.62553637      14.37711588       2.44400000       0.07799772       0.04140271      -0.08978385
Fe      13.48292833      10.79691946      17.20412706       2.75500000      -0.14163413       0.08117219      -0.23764283
Fe      11.68502163      12.59765978      17.82679850       2.82300000      -0.12234737      -0.24523780       0.01969316
Fe      20.84634379      11.33577650      12.28785286       2.87400000       0.00350158       0.04883361      -0.07845757
Fe      17.60131736       8.52152678      16.21179391       2.89700000       0.38083276       0.22223228      -0.01658405
Fe       8.02682227      16.69958439      13.31167466       2.85500000      -0.25028957       0.11862557       0.30218033
Fe      11.41053293      19.44411639      10.55077992       2.87900000       0.28509777       0.13730204      -0.05528305
Fe      14.30338343       8.11777913      14.09744257       2.32800000       0.21209242      -0.21270861      -0.09808475
Fe      13.47573682      17.39637511       7.30066161       2.86900000       0.06795911       0.36125073      -0.16809290
Fe      17.73625955       7.40590492       8.67943649       2.71600000      -0.11627075       0.08310897      -0.08638552
Fe      16.52803035       8.36622967      12.39648305       2.50900000       0.06622504       0.40266734      -0.07294446
Fe       9.52433369      10.81542268       5.00000000       2.93600000      -0.30015054       0.04185802      -0.44754810
Fe       5.63253368      13.26212284       9.96680940       2.89100000      -0.18604821      -0.05182257      -0.04141024
Fe       7.50028065      12.28354149       6.21539501       2.87900000      -0.12082588       0.09758709      -0.20647349
Fe      10.74598880      17.23070061      10.31535077       2.27200000      -0.30693600      -0.30950239      -0.44302861
Fe       9.38499330       8.17935611      15.09824814       2.92200000       0.04832975       0.06522342       0.43143398
Fe      13.98115708       7.58863448       6.68552101       2.75500000       0.16126473      -0.23892814      -0.03143004
Fe       9.42762830       8.17777984       5.94797419       2.91900000       0.09523409      -0.05495727      -0.13315127
Fe       8.87885109      17.92124873       9.01498722       2.88400000       0.06088734      -0.17829267       0.08947357
Fe      16.25985479       7.07146407      14.81581115       2.84300000       0.13663098       0.24455022      -0.13314319
Fe       8.08706301      10.02036932       6.81010825       2.65300000       0.46427775       0.00932993       0.72086472
Fe       7.39217348      15.98206124       8.46116420       2.84500000      -0.14018379       0.40002214      -0.01772302
Fe      10.32129651      13.26940340       8.97053482       2.04500000      -0.41763745       0.01925350      -0.52596840
Fe       5.40680449       8.49212666       9.41876543       2.90900000       0.18387892      -0.22109879      -0.35923411
Fe      15.46050669      14.18220379      15.11657032       2.57000000      -0.14451479      -0.06476033      -0.13801797
Fe       9.70588073      11.98943066       7.03745975       2.25100000      -0.60758160       0.51303222      -0.23322926
Fe       8.48796346       9.23319943      13.16805466       2.18500000       0.01726836       0.03481888      -0.43404706
Fe      20.16138101      13.62157886      12.71466627       2.82800000       0.11884790      -0.37060857       0.01086637
Fe      11.70811601      11.89235147      10.46506736       2.23700000       0.27209643      -0.14510925       0.08258254
Fe      19.54191699       9.46692453      14.91140899       2.90700000      -0.22776709       0.15375498      -0.15159874
Fe      10.49054834      10.25459797      14.39555942       2.64700000      -0.27125123      -0.28264194      -0.38917428
Fe      14.03922182      17.06806900      17.78930221       2.88400000      -0.24531045      -0.14639217      -0.23931580
Fe      15.13020660      18.24856338      15.91873141       2.86900000       0.13105970      -0.12889251       0.00789288
Fe      13.86384793      15.02973600       7.00981116       2.42000000      -0.27269117      -0.41144391      -0.19162248
Fe       6.73050700       8.45568231      11.43460079       2.70600000       0.15669604      -0.15528190      -0.24634438
Fe      19.53349540       8.90115633       8.36887754       2.86200000       0.20405260       0.09206817       0.08422451
Fe      15.46972723      13.44017150       6.00816022       2.76300000       0.11830939       0.32806686      -0.28545328
Fe      14.95076627      10.24611692      13.09767443       2.46200000      -0.82986384       0.11729015       0.05871856
Fe      17.60173940       9.78788266       7.24969855       2.75500000       0.36937097       0.21835058       0.19099999
Fe       5.87558968      10.74376426       7.91605078       2.96600000       0.20986524       0.18731421       0.12111029
Fe      16.27074494      16.15902369      16.51825732       2.77500000       0.15969304       0.15541319       0.43081244
Fe      15.08298163       6.12416251      12.84241921       2.71800000       0.29933896      -0.04346571       0.23520164
Fe      20.15968934      10.03511072      10.36305333       2.73900000       0.40676237       0.02998060      -0.08721976
182
Lattice="24.23306926 0.0 0.0 0.0 25.433457479999998 0.0 0.0 0.0 24.1635" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="24.164615454561567 -3.8115987762246486 5.257450354939781 -3.8115987762246486 11.354816030371678 3.702560792835351 5.257450354939781 3.702560792835351 27.9598835426605" energy=-1358.96569638 stress="-0.0005671857697850137 8.946488679158738e-05 -0.0001234015510108235 8.946488679158738e-05 -0.0002665173829504428 -8.690557469904631e-05 -0.0001234015510108235 -8.690557469904631e-05 -0.0006562673467766533" free_energy=-1359.44672839 "energy_our GAP"=-1364.3684825327932 "binding_energy_our GAP"=-4.015758885672078 "energy_GAP Dragoni"=-629740.9174906801 "binding_energy_GAP Dragoni"=0.6718145314516732 "energy_EAM Mendelev"=-646.0178436199963 "binding_energy_EAM Mendelev"=-3.549548591318661 energy_Finnis-Sinclair=-667.9022626724422 binding_energy_Finnis-Sinclair=-3.669792652046386 pbc="T T T"
Fe      10.63130527      13.37729471       9.91037945       2.36600000      -0.20666357      -0.29313130       0.06085500
Fe       7.75249980       8.12830598       9.76229684       2.78000000       0.04131636      -0.19184871      -0.04361172
Fe      12.95452895       5.69127544      13.08460650       2.76800000      -0.14744780      -0.46735214      -0.64130806
Fe      11.93824500      12.85693085      19.16350000       2.85500000      -0.00551751       0.17612674       0.19487857
Fe      12.99356082      18.40177663      11.21124348       2.19200000       0.07353123       0.02651848      -0.64171998
Fe      11.43763580      16.66336477      11.18958270       2.14700000      -0.25896055      -0.22603659      -0.15327723
Fe      17.54080134      15.52558755      13.84205121       2.54000000       0.19344818      -0.01557334      -0.21720453
Fe       6.88070121      11.96540290      16.73338866       2.68300000      -0.31251742       0.51116326       0.22573056
Fe      12.70241467      16.93039691       7.38407732       2.73300000      -0.13024895       0.05591371      -0.16463598
Fe       6.73820063       9.88547357      13.38629990       2.49900000       0.06793825      -0.10820068      -0.50971421
Fe      17.49941329      17.14052189       9.94967047       2.78700000       0.22237784      -0.22678194      -0.36384908
Fe       7.14984745      10.62253685       8.20912395       2.83000000      -0.00612823      -0.42068942      -0.16219420
Fe       9.70355477      13.79678910       7.59153785       2.55300000      -0.01674172      -0.19876710      -0.16020244
Fe      11.38688518      18.93406411      16.99852949       2.86700000      -0.08299498       0.38798545       0.10890907
Fe      13.90829553       9.98388623      10.74106656       2.29100000       0.09320750      -0.22539876      -0.08537655
Fe      14.74092738       9.20868023      17.87433873       2.84600000      -0.15833309      -0.13949024       0.31986521
Fe      15.09665228      16.06324127      14.08452786       2.21000000       0.14414592      -0.07906379       0.26808485
Fe      14.45068289      15.10468996       7.87829163       2.27000000       0.07987970       0.21958429      -0.34386941
Fe      10.60032408      19.26087629      11.55426346       2.64000000      -0.02692723      -0.33440384      -0.00382813
Fe      14.35117597       9.91210945      13.10123646       2.08300000      -0.04250754       0.50925266      -0.55199774
Fe      10.57984011       8.76222684      13.36194538       2.01800000      -0.07828121       0.19614826       0.50437970
Fe      12.80246139       8.09665170      12.05837860       2.61200000      -0.20904574       0.25119665       0.09329910
Fe      14.55572756      18.40163910      13.18578548       2.74200000      -0.11671433      -0.46002488      -0.18594554
Fe      18.52186622      11.70411687      16.98348624       2.94600000       0.04491502      -0.03230503       0.11160699
Fe       8.11444665      11.53519064      14.72711696       2.37300000      -0.15847476       0.30701641      -0.12059784
Fe      17.92766313       7.45574658      15.21569807       2.84900000      -0.19050609       0.08645601       0.28180075
Fe      18.09049517      14.36399859       9.22501397       2.87500000       0.15359519      -0.13650892      -0.11860661
Fe       7.76755334      10.24432791      10.83727918       2.62800000       0.22902049      -0.02350375       0.15373982
Fe      16.19340664      13.35487676       8.13195775       2.47000000      -0.23252233       0.12292377       0.11091596
Fe      15.05781988      16.11148556      17.97051427       2.85200000      -0.00801420       0.00895881       0.40493999
Fe      14.12116434      15.01414073      16.24443982       2.51100000      -0.34614661      -0.46940415      -0.33205369
Fe      10.71226429      16.77748828      17.99653765       2.80100000      -0.04413562       0.19408354       0.27704769
Fe      15.52092445      11.33397121       6.82061407       2.98300000      -0.13797332       0.03569369       0.03693807
Fe       8.71400356      12.50892494      11.19335192       1.99300000       1.01396061       0.65309551       0.24369255
Fe      13.68719528       5.80422660      15.37068969       2.93400000      -0.03153269       0.14362013       0.20448941
Fe      14.24219598       7.66132042      13.99208168       2.34700000       0.45935991       0.09287982       0.26761199
Fe      14.34430408      13.63540110      18.23968669       2.69800000      -0.30463400      -0.22847696       0.45219424
Fe       9.68546298       8.99662595      18.33053611       2.86700000       0.23535021      -0.27950361       0.22254633
Fe       7.14623552      13.32104179       7.82887172       2.94100000       0.08028779       0.16740097      -0.31215107
Fe      10.72490869      15.73057435       9.04267809       2.47000000      -0.46117801       0.44131713       0.41561267
Fe      12.80263861      18.98188501      15.00669380       2.73800000      -0.13414023       0.02282577       0.30192201
Fe      16.46020023      13.75375541      17.10981240       2.65300000       0.06709823       0.20993183       0.20578213
Fe      15.09223154      17.72921549      10.52354993       2.17600000      -0.07332607       0.11511137       0.09151132
Fe       5.32439032      15.97507259      11.76729897       2.94200000       0.07500091      -0.15703629      -0.18444492
Fe       8.21793124      15.88451744       7.97133118       2.81700000       0.13103493       0.42179629      -0.11358712
Fe      14.87127640      17.77600611      15.71126791       2.75200000       0.16970997      -0.03308648       0.48578106
Fe       8.69118036      10.42792008      16.77472633       2.32400000       0.39557534       0.49676724       0.09733777
Fe      15.88162472      13.95242995      14.80849949       2.24200000       0.13069907      -0.16006888       0.03298583
Fe      10.39804676      10.96783701      10.48120160       2.21700000      -0.08772096       0.35930819       0.20801086
Fe      18.54039365      12.18307863      11.19464333       2.86900000       0.00500785       0.13521414       0.04754938
Fe       9.08127245      18.24282280      16.91130441       2.88800000      -0.29358344       0.22524224       0.11423691
Fe      18.25304690      13.93990814      15.56163533       2.80600000       0.38892909      -0.22400918       0.17382135
Fe       6.76660430      16.11893674      15.67845890       2.89700000       0.28762492      -0.36183635      -0.35105205
Fe      14.52286538      12.42033008      16.01875395       2.45200000      -0.36514064       0.32319740      -0.11398001
Fe      13.95889222      12.31344884      11.83456434       2.53700000      -0.48925393      -0.05420044       0.05937189
Fe      17.82618767      10.65236977      12.98444963       2.48800000      -0.03393354       0.03481299       0.06020625
Fe      11.17201570      13.41682251      14.57805487       2.23200000       0.13024875       0.21018766       0.16730501
Fe       6.57551863       9.66306877      15.81053611       2.82600000      -0.37169639       0.04967327      -0.11500142
Fe      15.42458216      11.90125765      13.60015753       2.33800000      -0.23235026       0.02432921       0.74847530
Fe      11.92793523      10.45977247      12.22230960       2.43100000       0.29898150      -0.31548776      -0.23584636
Fe      10.64563402       8.95508598      16.09154543       2.47500000       0.31914371      -0.13462232       0.08794964
Fe      17.91118579       9.56439045      10.75074799       2.84400000       0.18234120      -0.02040777      -0.08128523
Fe      10.15525445      14.16175793      18.15103988       2.67900000       0.16298936      -0.05783199       0.16822177
Fe      13.67242947       9.91923855       8.10121756       2.62000000      -0.03535908       0.29972195      -0.01062866
Fe      19.23306926      12.04983311      14.37941518       2.91300000       0.14350904       0.08255475       0.11140227
Fe      11.79940436       7.14530367      14.63024407       2.24000000       0.23863792      -0.72732923       0.08027638
Fe       6.06474688      14.85096514       9.54827250       2.87700000      -0.32526515       0.06370156      -0.08559048
Fe       9.15144227      13.33804580      13.36457465       2.31500000      -0.41000403      -0.11485513       0.48220372
Fe      10.15098234       8.59632322      10.98218941       2.46300000      -0.15838887       0.11357202       0.25493602
Fe      11.58179389      18.22267258       9.22711329       2.38300000       0.03947746       0.18054929       0.06055596
Fe      11.82676374      17.87159776      13.15508342       2.19700000       0.58040314       0.14351742       0.55206964
Fe       9.39634928      13.11019154      16.19939463       2.62100000       0.05171169      -0.34934943      -0.30741718
Fe      16.82435215      15.68824260       7.55356111       2.84800000       0.30299437       0.18588690      -0.14747211
Fe      11.17886746       9.30155151       7.12193592       2.75000000      -0.13054400      -0.19812502       0.03007150
Fe      13.29641300      16.35640511       9.56769844       2.50700000      -0.12377095      -0.13141804       0.45625566
Fe       7.40022478      16.56392670      10.73035574       2.51500000      -0.00081984       0.12204519       0.08165161
Fe      10.75677813       5.00000000      14.25842866       2.97700000       0.00957426       0.09035154       0.21810845
Fe      15.88231844      15.45514988       9.89464855       2.50500000      -0.31256066      -0.11137957       0.05746499
Fe       9.37592462       9.60602338       8.75945888       2.51100000       0.19873083       0.14721466      -0.27373350
Fe      15.37283951      14.32708426      12.39104683       2.50900000       0.07508862      -0.02896070      -0.34042137
Fe      14.69398145       6.33668261      11.65942724       2.82200000      -0.12664867       0.00798749      -0.13900004
Fe       6.51376206      12.31756928       9.97790927       2.66200000      -0.08068241      -0.13719320       0.18293003
Fe       9.48378477      17.42183975      10.19350230       2.32200000      -0.60852297      -0.25710846      -0.21268100
Fe      12.25174834      20.43345748      10.23477793       2.91000000      -0.03889365       0.38393888       0.01327769
Fe       7.19953154      14.28674518      11.67938035       2.27900000      -0.18729146       0.18105864       0.55545627
Fe       6.96705006       7.52576955      14.36468837       2.94300000      -0.20048927       0.10031828       0.21479700
Fe      10.58741560      11.13623295      14.80182338       2.60700000      -0.10447185      -0.16018672       0.01114536
Fe      16.82008887      17.90892712      14.13235066       2.87500000       0.37667664      -0.03593123       0.21452999
Fe       5.46421346      14.48427976      13.71576802       2.87500000       0.09422063      -0.23294711      -0.21742326
Fe      16.27242994       6.63498567      13.56131119       2.84600000       0.28470675      -0.10948059       0.20589266
Fe       7.34310183      16.05901012      13.18843312       2.54000000      -0.22847335       0.18957208       0.25761254
Fe       8.95798101      15.82720673      16.65067071       2.33700000      -0.29825726       0.06747682       0.20800402
Fe       6.16965845       8.28858989      11.69577671       2.88900000      -0.32144545       0.23377834      -0.06701165
Fe      15.97526026      11.48877502      17.71112484       2.72300000       0.14955614      -0.36414237       0.18294907
Fe      12.18873283      13.03217491      16.68098042       2.49100000       0.17142758      -0.07157844       0.06052937
Fe      13.74898751      12.65983116       7.43184258       2.47300000      -0.04809008      -0.16351781      -0.06557353
Fe      15.34563440      17.42413812       8.13843040       2.58200000      -0.09850006      -0.10666175       0.20452720
Fe      14.77271350      10.02231238      15.66264656       2.46700000      -0.41610426       0.06872552      -0.54284477
Fe      10.68201917       6.54966167      12.49147439       2.39300000      -0.35621104      -0.20673152      -0.17941398
Fe      10.93902761       6.81373527      16.93825666       3.01200000      -0.20301643       0.32791957       0.01994977
Fe      12.46984458      15.13188642      18.35662637       2.66500000       0.69471290      -0.16912378       0.15088758
Fe      16.24577346      16.58560023      12.11154519       2.24900000       0.20270372       0.02871191      -0.01503965
Fe      17.00233128       9.46191446      16.75730023       2.77100000       0.15538952      -0.18444109      -0.15937632
Fe       9.25878946      10.66517500      12.68975293       2.49800000       0.14533678       0.18155806      -0.07598036
Fe      16.39332531      13.13648410      10.62576453       2.37900000       0.18788974      -0.18383206       0.43036902
Fe      18.08224079       8.15397634      12.89644956       2.84400000       0.12801415       0.03674219      -0.05770506
Fe      12.56511752      10.54663720      16.33167945       2.18700000       0.10380070      -0.01079250      -0.24380158
Fe      10.74556953      11.29198347      17.71030376       2.55700000      -0.02137483       0.20703793      -0.02682394
Fe      15.61090676       7.52203909      15.97526844       2.77500000       0.02033819       0.07141915       0.21901083
Fe       9.17883696       6.35895780      10.68882710       2.81200000       0.14178973      -0.29822004      -0.32483663
Fe      13.39829340      14.05091886      13.97369621       2.60300000       0.36350837       0.01113224      -0.12278248
Fe       5.00000000      13.46751211      11.51959948       2.84300000      -0.40221315       0.16149242      -0.02014404
Fe      14.70829643      16.52864363       5.95781772       2.86800000       0.27886409      -0.04779072      -0.03410099
Fe      11.92392225       9.24393475       9.60061281       2.51200000       0.01865395       0.26070154       0.04613440
Fe      13.51473590      11.37211394      18.17797584       2.51000000       0.33465086      -0.01489300       0.54620587
Fe      10.83251677      15.61599716       6.57775270       2.76000000      -0.39760442      -0.05831664      -0.37424120
Fe       9.51180927      17.22119204      12.73277435       2.40000000      -0.28389031       0.56097096       0.22485597
Fe      11.33130854      15.37948491      13.28548589       2.29200000       0.37265576       0.12671279      -0.10099755
Fe       9.70027857      19.67042650       9.36903795       2.93100000      -0.35268115       0.10201607      -0.16310378
Fe      17.92958295      14.91270060      11.49830470       2.61400000      -0.04628433      -0.00162360      -0.11039824
Fe      11.47320896      12.95983441       6.15083288       2.74600000      -0.05133070       0.22659598      -0.41942466
Fe       8.64760807      12.22663008      18.46541657       2.86600000       0.14214066      -0.03716208       0.12275600
Fe      17.00118462      11.66777740      15.40628359       2.45400000      -0.82386025      -0.05104701      -0.78452162
Fe      13.75358866      16.13961167      12.02701385       2.57100000      -0.05412864       0.35902211       0.38740387
Fe      12.19638210      14.22444149       8.28453569       2.43300000       0.12197506      -0.41868906      -0.14193074
Fe      12.70126836      10.87280523       6.11316080       2.78600000       0.17124810      -0.09764437      -0.17435334
Fe      12.78773265      20.15696897      12.82557510       2.91600000      -0.45975440       0.47554417       0.00249755
Fe      17.42147699      11.45751384       9.20879541       2.79900000       0.02030207      -0.24218636      -0.40482031
Fe      12.36538207      14.37378818      11.24522294       2.49800000       0.19116297       0.20543313      -0.42180940
Fe      16.78756419      18.91650196      11.86459886       2.75600000       0.34414253       0.32827385      -0.14809750
Fe      17.46704183      13.16527002      13.19147934       2.44000000       0.50468833      -0.62816029      -0.46972462
Fe      10.69839731      17.36593014      15.33461334       2.49800000       0.03670319       0.01137039      -0.29410364
Fe      16.43465476      19.30839810       9.44591925       2.85300000      -0.06234605       0.28840575      -0.11421508
Fe       5.69137149       9.59192951       9.70675156       2.79700000      -0.13951301       0.12824393       0.04871895
Fe      15.80128458       8.43999366      11.72775528       2.64600000      -0.17743767      -0.08151197       0.05772941
Fe      12.08308481       9.23628650      18.24739808       2.83600000       0.06766412      -0.34827757       0.24163512
Fe       9.36238773       6.90667479      14.85144466       2.57100000       0.31290309      -0.01109543      -0.55033396
Fe       9.91076438      17.66538918       7.63800546       2.85300000       0.01565255       0.08459011      -0.16225688
Fe       8.70416298       9.23594562      14.63626962       2.25100000      -0.14212728       0.13915999       0.00061851
Fe      13.90019860      12.67897163       5.00000000       2.86400000      -0.05876046      -0.09524392       0.22009584
Fe       5.67274626      11.93255887      14.66711101       2.87600000      -0.19779726      -0.12061641      -0.19342812
Fe      12.95782950      16.48780734      14.67166561       2.27500000      -0.23419381       0.09669928      -0.43453785
Fe       6.91630403      12.24521763      12.72199456       2.30400000      -0.35498627      -0.64147405       0.00464650
Fe      15.86726843       9.38249185       9.27291302       2.82400000       0.46655933       0.16039535      -0.18503758
Fe      14.15808787      13.80633880       9.82302856       2.31200000       0.18384163       0.40133940       0.10972050
Fe      16.57784130      16.00796397      16.04173353       2.74300000       0.21389496       0.13684721       0.26332686
Fe      11.26198636      11.52572207       8.10332347       2.49500000      -0.15728754      -0.02629071      -0.19035508
Fe      10.37547104       7.44105418       8.79116017       2.77900000      -0.26780889      -0.32160368      -0.22387628
Fe       7.36419796      13.91984044      14.99603601       2.47800000      -0.13086253      -0.13776507       0.12713453
Fe      18.53408063      17.23854597      12.17720029       2.88800000       0.09894512       0.11317186       0.30389690
Fe      13.03566024      14.75746748       5.91166447       2.62300000      -0.03481249      -0.01441598      -0.10259181
Fe       8.84399636      11.99985903       8.92334621       2.15500000      -0.15417567      -0.40709885      -0.17580716
Fe       8.43800803       5.67326309      13.00959646       2.90800000       0.05614393      -0.09099156       0.13566209
Fe      15.49507254      14.18599689       5.94857300       2.79500000       0.31668369      -0.50289851      -0.14700662
Fe       8.22693159      17.78858850      14.72920207       2.77400000       0.25100114       0.07073094       0.14964527
Fe      12.61140750      11.89969847       9.92235048       2.42000000      -0.25125197       0.15524969       0.44596239
Fe      14.11833156       7.80022432       9.80031690       2.60300000      -0.16441260       0.04056287       0.02916716
Fe       9.32350307      15.47589828      14.45961721       2.36800000      -0.43277097      -0.71340324      -0.00239074
Fe      11.19453282      12.67905381      12.34573615       2.45900000       0.02343478      -0.31166054      -0.45187029
Fe      16.06344879      10.89647178      11.38615807       2.46100000       0.31021912       0.13208905       0.39036867
Fe       9.62225154      15.05685792      11.60761860       2.56400000      -0.07375050      -0.33864366      -0.22661374
Fe       8.37171421       7.95715728      12.46172270       2.43000000       0.06197557       0.52900090       0.00236027
Fe      13.16614342       7.99146021      16.44073792       2.56100000       0.06613448       0.23194621      -0.04764270
Fe      18.69361106       9.73230032      15.06975603       2.77800000       0.14910371       0.12687460       0.13177934
Fe      11.38415867      15.20310924      16.18172558       2.43400000      -0.24862391       0.01037146      -0.49148287
Fe      13.80794555      19.08787733       8.89031608       2.84900000       0.12748572      -0.13163838      -0.03286734
Fe       8.38318618      14.34733545       9.63580916       2.25400000       0.34313463      -0.00007689      -0.15904232
Fe       5.29648867      10.90317505      11.63151389       2.81300000      -0.00150196      -0.32398065       0.18334049
Fe      12.52576826       9.32369683      14.39023864       1.74900000       0.20192487       0.57973003       0.05644578
Fe      12.02729070       6.64307507      10.40107686       2.83500000      -0.00980783      -0.33399280      -0.28073309
Fe      14.73007570      20.09540343      11.14421483       2.86300000      -0.31355150       0.19151801      -0.07571982
Fe       8.02154613      18.76333776      11.76319216       3.05600000       0.52880534      -0.38617717      -0.38581244
Fe      12.92886450      17.12220870      16.98701249       2.51900000      -0.10339236       0.42593784      -0.03151042
Fe      12.71720167       7.65812338       7.89508033       2.86900000      -0.09001582      -0.25963470       0.04293768
Fe       9.40707351      11.21785017       6.73856365       2.94400000      -0.00871872       0.27415966      -0.10870913
Fe      16.39234104       9.15923574      14.23935797       2.47100000       0.34256114       0.16382583      -0.28413986
Fe       8.22274845       7.99506219      16.68206041       2.86200000      -0.12933421      -0.36233090       0.17852190
Fe       7.71368045      18.06972252       8.81470019       2.88100000      -0.10744618       0.45071244       0.26204321
Fe      12.99415110      11.72432175      14.16480128       2.41800000      -0.12023595      -0.31405988       0.16227867
Fe       7.52560514      14.14581067      17.47091977       2.82500000      -0.29798576       0.34717416       0.25365674
Fe      14.94039628      11.63584423       9.31752912       2.27500000       0.40679378      -0.41508778       0.20762990
Fe      10.20919264      19.38348753      14.09321734       2.98600000       0.14816697      -0.12325345       0.17700358
183
Lattice="23.890288879999993 0.0 0.0 0.0 23.751380659999995 0.0 0.0 0.0 25.9331179" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="21.681800257636304 4.085010367516309 -1.253907109072501 4.085010367516309 21.761113760087742 3.93339534632986 -1.253907109072501 3.93339534632986 17.535359765781052" energy=-1366.50139578 stress="-0.001473432815928405 -0.0002776055612257752 8.521192247321051e-05 -0.0002776055612257752 -0.0014788227335491527 -0.0002673022402400044 8.521192247321051e-05 -0.0002673022402400044 -0.00119165264004831" free_energy=-1367.00418791 "energy_our GAP"=-1372.3484782632745 "binding_energy_our GAP"=-4.018400774233142 "energy_GAP Dragoni"=-633200.5832279826 "binding_energy_GAP Dragoni"=0.6742691432823449 "energy_EAM Mendelev"=-649.5868725249849 "binding_energy_EAM Mendelev"=-3.5496550411201357 energy_Finnis-Sinclair=-672.4442173141143 binding_energy_Finnis-Sinclair=-3.674558564558002 pbc="T T T"
Fe      12.23199299      13.26406210      15.81787390       2.01600000      -0.06464886       0.04021190      -0.26157941
Fe       9.57356455       9.01511060      12.87426843       2.36000000       0.06223416       0.29309600       0.06650785
Fe      10.22909448       6.23303654      16.01918181       2.86200000       0.02974845      -0.20940633      -0.20090737
Fe       6.42403896      14.27759575      16.73201943       2.95100000       0.13822322       0.11238392      -0.33132573
Fe      12.06827117      13.11413958       8.86852543       2.37100000       0.21536330       0.13405078      -0.30301190
Fe      15.28175392      10.71177600      15.71488156       1.38200000      -0.21487246       0.31521700       1.01984173
Fe      10.33528347      14.72585674      16.36103839       2.07300000      -0.46256673      -0.21502353      -0.15133849
Fe      11.95495284      10.82934154       9.91394465       2.64500000      -0.14171668      -0.43537532       0.21196698
Fe       9.33001691       8.24925967      15.12574025       2.24200000      -0.15704088      -0.14001038       0.07849637
Fe       8.48377295      11.85805422       7.23311039       2.56900000       0.12589103       0.29707218       0.26949979
Fe      13.38273564      12.74336390      20.93311790       2.85400000       0.14948483       0.26596234      -0.07083961
Fe       5.96148236      10.36575591      14.39198394       2.55600000       0.36470719       0.02718505      -0.07620526
Fe      17.27558678       6.76441716       9.70234649       2.84200000       0.07271542       0.20247815      -0.01752898
Fe      11.31580352      11.67517500      19.91253664       2.75200000      -0.05357815      -0.37626062       0.47864171
Fe       9.92885328       9.35692693      18.93441178       2.79300000       0.13597260       0.06263863       0.50392059
Fe       8.64206427      15.22833431      12.86516176       2.51700000      -0.26037158       0.08505749      -0.49457166
Fe       8.53597490      13.87045456      17.82473651       2.51300000      -0.04674138      -0.18951828      -0.35503595
Fe      13.37075442      17.09863442      16.22005637       2.76800000       0.02604138       0.48192623       0.13936176
Fe      13.66254874      11.60669098      12.22823400      -1.67600000      -0.21390073       0.42235530       0.00122113
Fe      10.34483194      15.49117397       8.80913003       2.40900000       0.05080176      -0.11260746       0.17068520
Fe      15.19302491      14.88861118      13.04353130       2.52200000      -0.03479130      -0.15154083      -0.28119729
Fe       6.74448753      13.73777104      11.73430717       2.41000000      -0.43847480      -0.43107424       0.17315820
Fe      14.45952256      10.57145094      18.00921849       2.38300000      -0.01990255      -0.19673358      -0.35697371
Fe      16.29541457      10.72875848      13.35178894       2.75300000       0.01385644       0.24623545       0.31724657
Fe      13.12463547      18.22521324      11.92851484       2.81900000      -0.10583449       0.36344739       0.34314559
Fe      15.23960428      12.13608337       6.23759374       2.78600000       0.06968363       0.12566013      -0.16171707
Fe      16.83563755       9.00406478       8.94276442       2.60500000      -0.32252099      -0.41278071      -0.20144832
Fe       8.53602985      13.72109638       5.61889490       2.94000000       0.02799725       0.19122233      -0.07826464
Fe       9.87099936      12.30823005      15.83731752       2.66500000       0.01516444      -0.12642000      -0.23472697
Fe      10.90820963      14.71335592      11.07530333       2.51000000       0.16430213      -0.08420587      -0.08289385
Fe       5.64705844       9.18640223      12.22859551       2.90800000       0.01447644       0.12299367      -0.06051931
Fe       9.67510759      13.57011693      20.01451655       2.90100000      -0.29316168      -0.05065300       0.30985080
Fe      15.36926930       7.30899143       7.96937651       2.81400000       0.18420043      -0.38433671       0.12208026
Fe      10.89773254       7.16833552       7.13868713       2.88100000      -0.19218697      -0.27933054      -0.34651411
Fe      14.38201148      14.48672238      19.10864680       2.74400000       0.02664473      -0.10635827       0.22762575
Fe      16.40586081      16.67744073       9.49789886       2.84600000       0.23935931       0.19128150       0.02290857
Fe       9.76211100      10.86042639      11.23012845       1.56000000      -0.85837510       0.57912795      -0.43348771
Fe      17.93630234      11.69570498      11.63265453       2.77700000      -0.12538067       0.26474622       0.04589808
Fe      16.19758599       9.95750672      19.66839060       2.88200000       0.23311191      -0.05720919      -0.12047562
Fe      13.99364951       7.33798475      14.53068929       2.03100000       0.39422243      -0.39888129      -0.26755164
Fe       9.26566507      10.08395338      16.74668331       2.29800000      -0.13499972      -0.19824062      -0.11441728
Fe       7.76447577       9.14938452      10.58392572       2.63700000       0.10916989       0.19972978       0.32693950
Fe       9.16696258      11.63251799      18.57154755       2.45200000       0.13014657       0.18173951      -0.31669958
Fe       7.24644997      16.60433065      14.68078551       2.88900000       0.08674509      -0.08236506       0.19888487
Fe      15.37491267       9.46041027       6.66631746       2.76700000       0.09953817       0.09928514      -0.30723445
Fe      15.08838520       6.86169118      16.67469582       2.86900000      -0.11326165      -0.29263440       0.24752473
Fe      13.46886730       8.82038562      16.51460757       2.73900000      -0.04746154       0.33984911      -0.00687894
Fe       9.67071823      16.47518561      14.83965490       2.28900000      -0.22922183      -0.05043408      -0.17928712
Fe      15.13176495       7.66298653      10.50282845       2.49600000      -0.16119338       0.32987291      -0.05761220
Fe      10.74856850      18.75138066      12.02400888       2.84000000      -0.19726043       0.17288075      -0.03763796
Fe      12.79849457      14.10989532      13.21498966       2.45300000      -0.29039491       0.17052269      -0.06709210
Fe       5.42464009      11.81362512      12.43991749       2.80800000      -0.10681234       0.01046594      -0.17798749
Fe      16.37687377      14.65245476      15.39340063       2.38000000      -0.08906635      -0.07304221      -0.31456399
Fe       6.18413794      12.36029047       8.07492430       2.87300000      -0.05494721      -0.06718360      -0.00536207
Fe       6.96442965      16.21999673      11.53313982       2.92200000       0.03162896       0.33332326       0.14515538
Fe       7.65915638      12.64837809      13.86482874       2.47500000      -0.16631726      -0.16197077      -0.04797641
Fe      14.05559583      14.85723798      15.29683918       2.38400000      -0.08949663       0.05895516      -0.37557605
Fe      13.08724693      12.39685524      18.51327350       2.44300000       0.20225488       0.53588190      -0.04316160
Fe      11.56139043      17.20179260      10.31580425       2.46800000       0.40244937      -0.11218140      -0.03100244
Fe      12.57361170      12.61344242       6.01447738       2.63200000      -0.05103614       0.20145491       0.27935752
Fe       8.79153911      17.69779007      13.03261968       2.78900000       0.20879702       0.25993746      -0.07909546
Fe      13.38547753      10.97029434       7.51585295       2.45000000      -0.01469309       0.05308771       0.29403898
Fe      14.36076345      13.45501085       8.12620704       2.49400000      -0.08232723      -0.23880997      -0.38162138
Fe      14.83711957      13.10160503      16.95047768       2.63500000      -0.10192072       0.03288336       0.05723582
Fe      11.13011601      10.00491472      15.08263681       2.49200000       0.00727709       0.75319271      -0.25353515
Fe       6.16204922      14.70368625      13.84195262       2.79800000       0.02233082      -0.04122446      -0.15685331
Fe      12.37044868       9.54118706      19.07119471       2.51900000       0.09301377      -0.68303266      -0.30562556
Fe      14.47902349       8.23050606      18.86359077       2.85100000      -0.10281796      -0.15699187       0.17460412
Fe      17.68769020      10.03407120      15.79574880       2.53800000       0.22126708      -0.14829023      -0.45359014
Fe      17.16739745      14.75646016      11.23835522       2.84400000       0.17129920      -0.08417473       0.03967508
Fe      15.10908136      14.91963998      10.10605304       2.34300000       0.02844478      -0.15436353       0.18526533
Fe      15.55757423      16.90444598      11.82668327       2.85000000       0.14466827       0.18800081       0.25872430
Fe      17.40488890      15.75707045      13.47015598       2.84800000       0.10018391       0.30248468      -0.18571544
Fe      14.42579999      16.08656551       7.75861676       2.76200000       0.33834992       0.12429432      -0.17463837
Fe      13.29888909       7.80549315      12.50042023       1.75500000       0.19279849      -0.20314095      -0.57092588
Fe       8.80743786       7.04495375      11.31284343       2.87100000      -0.13443915      -0.47689841      -0.03868036
Fe       7.45596852       8.14520487      13.34233943       2.57100000       0.16921412       0.12569297      -0.08622562
Fe      12.78346519      15.30767769       9.31391765       2.29700000      -0.05253495       0.15145023      -0.02714099
Fe      18.63428173      13.84131542      15.18220728       2.88100000       0.27536961       0.01082237       0.26777953
Fe      12.30012953       7.14390295      18.37448308       2.84900000       0.49884546      -0.03284320       0.23511637
Fe      13.13780906       6.80847194       8.62681269       2.67800000       0.06038632       0.12173934      -0.28537701
Fe      10.92259134      13.19933982      17.98622722       2.24300000      -0.25964108      -0.27195681      -0.25016601
Fe      18.89028888      11.95010863      16.65332771       2.90800000       0.01679828       0.33981769      -0.11264697
Fe      11.76228196       9.84998494      12.44354449       2.56600000      -0.06433471       0.10324103      -0.08646710
Fe      15.40965416      12.32299866      19.49720608       2.76600000       0.33890099       0.36831679       0.02488637
Fe       5.74090165      10.49179831      10.11266988       2.74100000      -0.18495142       0.03512406       0.12814455
Fe      12.54158222       8.32696493      10.31606592       1.92500000       0.15786049      -0.04772677       0.36601936
Fe      16.22630546       8.97593127      17.40780744       2.50900000      -0.36183233      -0.18785338       0.11619787
Fe      12.29593033       5.66181987      13.49488581       2.81500000       0.02035530       0.14962134       0.13533406
Fe      13.21042192       8.38410814       6.69259134       2.75600000       0.38123934       0.08908111      -0.10997940
Fe      17.24841205      13.32516110      13.34596747       2.41000000      -0.19681746      -0.08704421      -0.25782131
Fe      10.83988866       6.63564953       9.59307989       2.68900000      -0.11100384       0.06919538      -0.19347202
Fe      11.61884132       9.95929758       5.79499270       2.66100000       0.30279057      -0.21659058      -0.09773491
Fe      11.10017670       8.35373986      16.93938479       2.36500000      -0.04677686      -0.12748876       0.16986879
Fe       7.52877704      12.07250828       9.99660776       2.65300000       0.22546717       0.10733326      -0.17523213
Fe       8.26059226      14.40821195      15.22554541       2.42500000      -0.67995339      -0.08589825       0.87253684
Fe      15.57307736      12.83859791      11.74851644       2.19900000      -0.00556998      -0.21648162      -0.11544342
Fe      17.67951709       8.99045762      11.25616686       2.80100000       0.15408988      -0.38170264       0.06782036
Fe       7.44548642      11.85162424      16.33993609       2.50200000       0.19766882       0.06377121       0.14766507
Fe      14.04445818      17.34334845       9.76256578       2.74200000       0.08634391       0.27753356      -0.11483293
Fe      11.04821723      14.22428055       5.00000000       2.93600000      -0.22751378       0.28483074      -0.16224137
Fe       9.93750132      11.49996819      13.43690376       1.56500000       0.10791348       0.09438683      -0.01171259
Fe      16.77670069      12.32275378      15.47240743       2.16900000       0.84886302      -0.09818876      -0.09139191
Fe      11.64159037       7.85492975      14.47751110       2.46400000       0.09851439      -0.16611609      -0.24594912
Fe      14.00076547      10.51379779      20.41350795       2.75400000      -0.29836407       0.01046000       0.39345213
Fe      17.04187405      13.79543416      17.54849149       2.93400000       0.01544409       0.02060998       0.23369573
Fe      11.85791239      15.61387313      14.92728239       2.18100000       0.45361482       0.35220219       0.09706787
Fe      13.25406279      11.34273143      15.99107005       1.05700000      -0.26379516      -0.50016024      -0.21479566
Fe       7.63984109       6.61479106      15.33157270       2.94900000       0.13582490      -0.02571832       0.12627278
Fe       8.45872923      16.19060297      16.97841387       2.87100000      -0.23911978       0.21057629      -0.05904096
Fe       9.56496810       6.33425377      13.59442878       2.76700000      -0.17798766       0.26624050       0.02638616
Fe      13.97194590       9.65783484      11.39888977       0.65600000       0.11426856       0.94254371      -0.11940428
Fe       8.51792387      14.71683811      10.34795094       2.25300000      -0.18938592      -0.26842854      -0.16510798
Fe       9.30407301      16.91529584      10.81697317       2.56500000      -0.05447274      -0.09846954       0.34359063
Fe      13.80129279      10.59025135       5.14881538       2.82500000       0.06628807      -0.22447397      -0.12610756
Fe      16.81088100      11.35140401      17.73887429       2.51900000      -0.09152071       0.16534044       0.04248079
Fe      13.74555364       9.83405488      13.99011552       2.52500000      -0.29891274      -0.16412340       0.26722126
Fe       8.03617166      14.13444760       8.00740716       2.54100000       0.54298625       0.04544142      -0.05061682
Fe      11.52840654      10.83685315      17.42932103       2.32300000      -0.69374369       0.18758284      -0.60907856
Fe      12.94656443       5.92911625      10.91051496       2.63600000      -0.05088945      -0.20326887       0.15838367
Fe      12.71891984      16.62675101      18.84941910       2.92900000       0.11583133       0.31238577      -0.05926734
Fe      14.20960673      11.72272787       9.79054347       2.19300000       0.09465744      -0.00157282       0.25340317
Fe      15.60057126      16.85892598      14.74325502       2.85100000       0.51678534       0.10793568       0.33783440
Fe      11.12056586       7.33333850      12.08245694       2.01200000       0.01808236      -0.23501630      -0.24059062
Fe       7.11849430       8.98083973      16.06305805       2.43200000      -0.45331884       0.05485814      -0.20357687
Fe      11.45978312       8.98270706       8.27185910       2.38200000       0.34650632       0.56218136       0.22586549
Fe      11.41245646      12.49575623      11.68594839       2.11500000       0.40386329      -0.38685902       0.30833116
Fe      10.28486636       8.82835278      10.47981333       1.97500000      -0.30171204       0.10952851      -0.10477584
Fe       9.34159342      10.48915787       9.03054984       2.17300000       0.22866463      -0.72182730       0.00440491
Fe      16.74900659      12.84725814       9.63265357       2.66800000      -0.36641441       0.07602676       0.33701956
Fe      11.02635499      11.35096580       7.62724321       2.25900000      -0.53179758       0.20463863      -0.01145205
Fe       9.03252213      12.98905555      11.86253399       1.91600000       0.42514883       0.20131048       0.07115813
Fe       9.70966489      15.80899381       6.57238174       2.89300000       0.02792074      -0.19416174      -0.30834558
Fe      16.36472245      14.68463551       7.98510935       2.87500000       0.00795598      -0.16055828      -0.06051482
Fe       8.93373889       8.01217387       8.65390242       2.83800000       0.05393408      -0.18297075      -0.31631491
Fe      15.63923864       8.38648209      12.74079871       2.37900000      -0.22599801       0.06838728       0.12664724
Fe       7.55211523      10.82642582      12.25500761       2.43200000      -0.04648225      -0.13229791       0.22700356
Fe      11.45014482      18.07754259      14.29490020       2.87900000       0.14485236       0.24762744      -0.02977545
Fe       5.54047120       7.96024052      14.62247956       2.92000000      -0.29206945       0.13420001       0.12204530
Fe      10.20530453      11.90130786       5.37750684       2.81600000      -0.28043520      -0.02222748      -0.15685910
Fe       5.50231746      10.67230643      16.84534845       2.94500000      -0.08836245       0.17657236      -0.01679211
Fe      13.32718785      15.85768462      11.61322596       2.28400000      -0.50760096      -0.00907269      -0.29197298
Fe      14.30803018       5.00000000      14.77487190       2.85800000       0.23720471      -0.32829402       0.18936635
Fe       7.41747697       9.93503744      18.28690539       2.84200000      -0.00832212      -0.25272826       0.30050721
Fe      15.99773226      10.46833124      10.80634396       2.30200000      -0.06662578       0.05617672      -0.68885483
Fe      15.26104486       5.46716092      10.03667287       2.82400000      -0.01356344      -0.21876033      -0.16848700
Fe      10.35685521      13.94591270      13.83537935       2.53300000       0.48210447      -0.20398856       0.04509330
Fe      11.93684567      17.14144675       7.91439207       2.91800000       0.18724912       0.12320172      -0.14163631
Fe      14.66095353      12.66050911      14.24076300       2.54100000       0.05094531       0.18773591       0.03447641
Fe      12.29423388      14.99947336       6.94181820       2.48200000       0.08140011      -0.26309212       0.07463817
Fe      16.29088211       6.43963318      14.43808420       2.68000000       0.32836089       0.07257294      -0.15821540
Fe       7.16761728      10.01315051       8.20693398       2.83000000      -0.19024681      -0.14257287      -0.04628418
Fe       9.48215313       9.55039998       6.80403995       2.79500000      -0.38481500      -0.26097470      -0.34264055
Fe      17.84642373       8.60919356      13.75437855       2.84100000       0.23183422       0.03395116       0.04596571
Fe       5.54066041      12.66660134      15.05617595       2.80000000      -0.15062146      -0.00964627       0.11203382
Fe      18.63934863      11.36491641      14.05247741       2.90500000      -0.00191729       0.02590429       0.03212753
Fe      12.64297858      14.94724408      17.41289033       2.39900000       0.14038715      -0.35321263      -0.14693649
Fe      12.10620034      11.89909399      13.93591323       1.42300000       0.39982267      -0.07235834       0.23046576
Fe      12.69935154       6.26026916      16.15906530       2.64900000      -0.28788139       0.12784299       0.30154156
Fe      17.09501370       6.65607619      12.07361816       2.78600000       0.07377449      -0.24494965      -0.37310551
Fe      15.09069898      15.82314014      17.23448189       2.79800000       0.41721734      -0.10758632       0.30876150
Fe      15.75250155       8.70178571      15.05928637       1.96400000       0.36946782      -0.25981011       0.16149829
Fe       8.15421644      16.45750175       8.66100109       2.90900000      -0.32690889      -0.10740090       0.17488274
Fe       5.00000000      12.73243446      10.14323361       2.80800000       0.16037685       0.18226619       0.17487095
Fe      10.27161681      15.58256525      18.64376402       2.75700000       0.16688090       0.12194250       0.24737386
Fe      11.11555631      16.39757061      12.64586742       2.51700000      -0.06244383       0.00296701       0.72180991
Fe       6.29144452      14.69494028       9.55069843       2.78000000      -0.48017335      -0.15653199      -0.15642383
Fe      15.89395690      11.12288129       8.25435450       2.42200000       0.42466845       0.29864858       0.13105967
Fe       8.39448395      10.36679479      14.53133995       2.04600000       0.15878920       0.03289876       0.27859742
Fe      10.32898336      13.59073408       7.19990718       2.33000000       0.24601015      -0.31194669      -0.08338511
Fe      13.58035133      16.81038813      13.76292377       2.26500000      -0.63197477      -0.38492571      -0.33408197
Fe       8.74826448       7.73780480      17.44814329       2.83400000      -0.34559476      -0.30105091       0.36895692
Fe      14.80332986       5.87873435      12.51362823       2.65800000       0.00037766      -0.05629512       0.07930773
Fe       6.80206671      12.31092916      18.57812627       2.93600000      -0.28501564       0.08402890      -0.16638784
Fe      18.18231761      10.87241775       9.44386332       2.88400000      -0.11523731      -0.03841645      -0.20421358
Fe      14.22768571       9.29465604       8.86287564       2.46600000      -0.08601804      -0.14139845       0.73587833
Fe       9.85250469      12.85118210       9.50854933       2.42900000       0.03658664      -0.29287817      -0.23883433
Fe      14.35986351      14.36038023       5.90868893       2.87900000      -0.14855787       0.27309155      -0.10212600
Fe      13.33462203      13.58391957      10.89550487       1.82100000       0.19672250      -0.14660169       0.16309631
Fe      17.65886872       7.53282730      16.03658604       2.88200000       0.16237102      -0.10208586       0.17813012
Fe      10.71702448       5.13974220      11.56564335       2.86400000      -0.37840111      -0.41094773      -0.00303044
Fe      11.03712855      17.00791792      16.86336678       2.79400000       0.06333746       0.39983645       0.15558386
Fe      11.99804399      14.32545787      19.80211705       2.63200000       0.16765985       0.15839205       0.30463394
184
Lattice="25.4554273 0.0 0.0 0.0 24.972158190000005 0.0 0.0 0.0 23.38442377999999" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="13.2806487725404 3.730030259202785 -5.9969424775982345 3.730030259202785 15.253228447149176 -2.9031088171522885 -5.9969424775982345 -2.9031088171522885 12.925634882958489" energy=-1372.91978224 stress="-0.0003038524053340125 -8.534060990836798e-05 0.00013720605278226764 -8.534060990836798e-05 -0.0003489837154912503 6.642119764977162e-05 0.00013720605278226764 6.642119764977162e-05 -0.00029572992381040746" free_energy=-1373.42510358 "energy_our GAP"=-1379.2942370754117 "binding_energy_our GAP"=-4.015393093797107 "energy_GAP Dragoni"=-636661.4105314416 "binding_energy_GAP Dragoni"=0.6703842150036508 "energy_EAM Mendelev"=-652.0643746240156 "binding_energy_EAM Mendelev"=-3.5438281229566067 energy_Finnis-Sinclair=-673.0975029362431 binding_energy_Finnis-Sinclair=-3.6581386029143648 pbc="T T T"
Fe      16.55392217      12.82459946      10.95390585       2.42100000      -0.14891396      -0.28440091       0.05635148
Fe      11.04899723       7.73528273       7.83697799       2.85400000      -0.07830421      -0.34201735       0.03488106
Fe      12.65953342      15.74368255      14.96784613       2.39500000      -0.13738557      -0.20115515      -0.06507604
Fe      18.96051126      13.03023672      10.95903928       2.59500000      -0.00051453       0.08874940      -0.37537619
Fe      17.49753367      12.07655826      15.85219564       2.38400000       0.09123486       0.00314128      -0.10571897
Fe       7.45784960      14.93567774      12.17278640       2.63000000      -0.28634531       0.04670481       0.13838330
Fe       6.14458613      10.30550879      13.98524160       2.94600000      -0.04991288       0.30283387      -0.29083092
Fe      15.44994597      10.13058099      11.38997890       2.59900000      -0.05006565      -0.16791602      -0.14885796
Fe       7.79157802      12.45310893      10.55732237       2.53300000      -0.32966742       0.05256676      -0.10120263
Fe      19.84243223      12.23045985      15.06349719       2.85900000       0.03680306       0.29187740       0.17150868
Fe      16.98196644       7.29288216       8.76640358       2.88600000       0.34147081      -0.21556959      -0.31161007
Fe      10.16225686       6.62773787      10.72486695       2.82900000      -0.08249783       0.02006432      -0.20449622
Fe      16.29859150      13.64637087      17.32101744       2.83600000       0.35817057      -0.20581405       0.22795099
Fe      11.37482051      11.05848837      11.10822728       1.87500000       0.37935452       0.37317806      -0.16814594
Fe      18.11555714      11.93262563       6.83770756       2.89100000      -0.19510612      -0.07417010       0.06342037
Fe      18.43703820      14.81462950       9.12655917       2.80000000       0.04094473       0.03093419       0.30466223
Fe       8.51446079      12.17852679      16.62350189       2.77800000      -0.06748839      -0.01925799       0.39493100
Fe       6.93235824      10.05313583       9.80343422       2.73300000       0.07283158      -0.20153223      -0.30856369
Fe      13.68865203      10.67356234       7.60575841       2.41100000       0.04971351       0.27012591      -0.22873386
Fe       7.87019142      15.96413354       7.11404970       2.86700000      -0.16361491       0.19470802       0.04801247
Fe      10.00305202      16.15923675      17.61594325       2.85100000      -0.22900687       0.17120732      -0.07714887
Fe      12.34453436       6.45854929       9.67776780       2.74500000      -0.38924752      -0.62219509      -0.09348890
Fe       8.17621965      17.77870340       9.07311732       2.86900000      -0.39788793       0.53435545      -0.16132099
Fe       8.00536121      16.36571214      14.25510345       2.40600000      -0.37844958       0.61063110       0.02255035
Fe       9.42670661      12.68929483      12.42829467       2.63800000       0.11718113      -0.11008165      -0.19755094
Fe       8.28145775      11.38220345      14.30106834       2.20200000      -0.57256645      -0.06797123       0.08194942
Fe       9.92993545      10.23507800       6.29199498       2.92000000       0.00909691      -0.06253768       0.20004078
Fe      19.65687227      14.66115190      13.34161426       2.93900000       0.27271683       0.15227386       0.04422102
Fe      11.12823730      10.22968747       8.29082465       2.62200000       0.09554023      -0.02356398       0.24043069
Fe      11.79457068      17.73584979      16.76998338       2.90700000      -0.12063214      -0.20515432      -0.28673335
Fe       7.73705218      18.76407617      13.88495314       2.95200000       0.12164037      -0.34642301      -0.36954096
Fe      15.71612538      14.32028708      12.42541643       2.36900000      -0.29468408      -0.13034375      -0.03365172
Fe       9.63410373       6.64013396      13.17770757       2.82900000      -0.27834444      -0.17313016      -0.14905610
Fe      11.62883903       8.70080485      16.61478593       2.95000000       0.20765747       0.08647594      -0.07867734
Fe      12.35265271      15.44793451      17.34660475       2.62200000       0.00989252      -0.32027713      -0.23283736
Fe      14.39102976      10.12723971      14.05030605       2.50400000       0.12453599       0.51766235      -0.48992634
Fe      10.20302118      10.56230290      13.24642339       2.11100000       0.18550393      -0.20272187       0.10579359
Fe      13.95649894      12.00963518      11.79103976       2.60200000       0.05529642       0.20123843      -0.09316113
Fe      11.57327866      13.49451993      11.28298378       2.55600000       0.19490337       0.22167915       0.30351697
Fe      13.27715568      14.53820642      12.63001017       2.34700000      -0.29305708       0.05743796      -0.01506871
Fe       9.73119757      18.54122196      15.32119926       2.73000000      -0.05286468       0.25387246       0.54796806
Fe      11.61312083      13.37703112      18.38442378       2.86200000       0.00963539      -0.09899831       0.02518672
Fe      19.48483716      12.54323273       8.67400225       2.85000000      -0.21019039       0.12026086       0.17156275
Fe      14.44658698       9.31114595      16.46915953       2.75300000      -0.23902345      -0.04728938       0.33130490
Fe      11.71046500      15.85627203      10.46761372       2.48200000      -0.04500962      -0.07125831      -0.43584298
Fe       9.31019161      19.20849713      11.15843821       2.89100000       0.01535565       0.06627370      -0.30111159
Fe       9.49598264      16.75653573      10.96972446       2.33800000       0.14890203       0.11463274       0.30851901
Fe      11.43234841       8.72881553      10.21640294       2.36600000      -0.04528135      -0.33719739       0.12614796
Fe       7.42751110      15.64455812       9.75164260       2.38500000      -0.34371974       0.22692777       0.12984675
Fe      13.92118664      15.62796184       8.69050565       2.40800000      -0.50118467      -0.04762131       0.22510697
Fe       9.37538483      14.38953033      10.63181099       2.13400000       0.37030623       0.29951429      -0.47851012
Fe      17.78816123      10.93994820      11.78245933       2.35400000       0.17002990       0.41409230      -0.55119733
Fe      18.28519375       8.23386649      14.63627281       2.88600000       0.13539836      -0.27122785      -0.01602787
Fe      11.88489335      16.10252400       5.48131376       2.92700000      -0.07542727      -0.15496481      -0.49943546
Fe       8.08731732      12.93799612       6.29970576       3.01400000       0.35509106       0.10859861       0.32145300
Fe      13.98778059      13.40806781      18.12003065       2.65600000      -0.10782138      -0.21110201       0.43003665
Fe      12.90332497      17.72658527       9.48105586       2.32600000       0.15750024       0.05950530      -0.38135304
Fe      14.37175740      14.48810445      16.08705737       2.25100000      -0.17334963       0.37016343       0.09475785
Fe       7.65204605      10.45336398      12.15562199       2.32400000      -0.20858565       0.10944012       0.19112328
Fe       9.33893963       7.48220111      15.51800274       2.91000000       0.15159733      -0.21109329       0.20979689
Fe      17.93405197       8.99513207      10.28801509       2.55800000      -0.05384608       0.04385857       0.48177366
Fe      14.88452877      11.86835171      16.08874166       2.56000000       0.02424429       0.07477996      -0.23860994
Fe       8.30967013       8.83815521      13.87824045       2.68500000       0.08608296      -0.04230998       0.22860237
Fe      11.74768181      18.25330180      11.63062372       2.42300000       0.26628574       0.40081239      -0.26233583
Fe       5.60603904      11.48792423      11.15792232       2.86500000      -0.13648252       0.01682479       0.23377678
Fe      18.15411692       7.13060942      11.87867099       2.83600000       0.38189597       0.02593918      -0.02191045
Fe      13.04418940      19.97215819      12.78810467       2.78700000       0.18084950       0.47925282       0.00242333
Fe      14.12765426      17.17169339      16.06701650       2.61700000       0.07977620      -0.04391566      -0.06334057
Fe      13.71558376       8.15753709      10.72905587       1.95700000       0.36822745       0.40959499      -0.05350226
Fe      12.30293261      13.91295412       6.77417980       2.38100000       0.37146746      -0.11840650      -0.80689513
Fe       9.68473827       9.91278585      15.77697681       2.40900000       0.08369608       0.03172664      -0.26326877
Fe      17.53709891       9.48148195       7.60461165       2.89400000      -0.02000925      -0.26561408       0.14749018
Fe      20.10749519      11.74894280      12.69558413       2.83100000       0.27907150      -0.43509035      -0.04548709
Fe      16.08705451      11.68617309      13.43973836       2.41300000      -0.18009256       0.25077934      -0.18365523
Fe      15.53776371       9.28324295       9.01557029       2.45000000       0.09283254       0.43749838       0.47477423
Fe      12.46227364      13.00227531      16.05234784       2.55400000      -0.14602598       0.13410052      -0.07036910
Fe      16.71344104      19.03018231      10.81537961       2.88300000       0.22787094       0.02514972      -0.00471289
Fe      10.26523650      16.18008879      15.26220920       2.58400000      -0.11201802       0.02467150      -0.25053199
Fe      15.67762477      19.33809878      13.04609272       2.79500000       0.05491484       0.28228047      -0.00735337
Fe       6.46835680      12.45194180      15.44900271       2.82600000      -0.03233505       0.03533023       0.02923176
Fe      16.81721610       8.95737447      12.97982795       2.47100000      -0.05622768       0.12751488       0.06619740
Fe       7.41407587      17.59715814      11.68766798       2.73100000       0.03600084      -0.35903277       0.32607387
Fe      14.70355154      15.75020255      18.06032139       2.88600000       0.13645014       0.11734323       0.08943852
Fe      20.45542730       9.86962154      14.60199793       2.87700000      -0.05472633      -0.03518972      -0.16772132
Fe      15.89169750      11.20790654       7.01521882       2.49000000       0.32332821      -0.01428548       0.26359788
Fe      18.45948347      14.25837732      15.70256980       2.86800000       0.26844109       0.22641925      -0.01759385
Fe       6.14470516      14.53219697       7.99520803       2.86100000       0.17244775      -0.17714411      -0.05836223
Fe      10.96322334       8.55311644      14.16942617       2.29200000      -0.03492192      -0.06683058       0.51626922
Fe      11.90201788      16.36206826       7.67486239       2.33300000      -0.25709174       0.07612597       0.37340442
Fe       9.17177294       8.58117919       9.16111081       2.76500000      -0.18942084      -0.14777721       0.21836106
Fe      17.64685673      16.94293493       9.96722524       2.75400000       0.44339135       0.03143471      -0.01074024
Fe      18.06278703      13.12061421      13.31677774       2.45700000      -0.52399330      -0.12422418      -0.25609591
Fe      16.44535152       9.99277216      15.24185574       2.26500000      -0.09382780      -0.31839565       0.09693951
Fe      12.09276695      12.03240804      13.26347213       2.14600000      -0.09004921       0.01325337       0.41069486
Fe      16.40070080       5.46231348      10.67309591       2.88800000       0.07730377      -0.05648242      -0.12319839
Fe      15.42847747      17.53447006       9.32739332       2.52600000      -0.06424223      -0.15082981       0.30927153
Fe       5.45899158      16.20875745      10.93785094       2.89700000      -0.01940336       0.05573690      -0.06579026
Fe      16.10576217      17.03732084      12.03773377       2.50000000      -0.29145648      -0.41744062       0.00181878
Fe       7.74534697       8.23543932      11.27073317       2.87300000       0.37201613      -0.17630580       0.00647857
Fe      14.10095499      17.54814342       7.17549400       2.85500000       0.29498937      -0.16989395      -0.13420059
Fe      10.95718631      13.14124423       5.00000000       2.96900000      -0.17931125       0.20093205       0.17708934
Fe      11.52569870       6.22096543      14.56387758       2.85600000       0.01303546      -0.21705245       0.23419760
Fe      13.88666031       5.90862711      13.78874113       2.81100000      -0.25953453      -0.34397327       0.29921154
Fe      15.98576688      15.12143093      10.06691725       2.49600000      -0.08510684       0.09199530       0.00966246
Fe      15.14756923       8.41431043       6.93099947       2.77500000       0.18734689      -0.12073323      -0.21501812
Fe       6.72108838      12.73385639      12.95673214       2.56300000      -0.16630772      -0.12601746      -0.16229650
Fe       8.41077992      13.75011383       8.39403996       2.41300000       0.08989724      -0.14585981       0.01631157
Fe      15.62390310       7.71869983      14.92132631       2.61500000       0.03846690      -0.01677711       0.13618819
Fe       9.78434999      17.74370264      13.12008106       2.27400000      -0.57808361      -0.03124180       0.39278779
Fe       9.67418396      15.90476036       8.69396436       2.22600000       0.07489420      -0.08093154       0.18431815
Fe      13.31120309      10.31856955      10.06533656       1.81800000      -0.19850197       0.17480262      -0.01999506
Fe      14.43255133      13.41680419       7.90236035       2.44700000       0.41867285      -0.38207153      -0.13534032
Fe      16.40831221      15.80373728      16.26266896       2.70300000       0.28282473       0.32348213       0.00824488
Fe      18.24244194      17.50334682      12.56325043       2.96500000       0.11965567       0.11862850       0.02212189
Fe      17.46030775      15.69928637      13.98868647       2.40800000       0.09914150      -0.11503200      -0.57010821
Fe      14.08535232      12.50591707       5.70572591       2.74900000       0.01080759       0.31528743      -0.18216316
Fe      10.32674147      12.46874356       7.29338647       2.33200000      -0.25779976      -0.04687996      -0.90299388
Fe      13.99786787      16.35050220      11.15810504       2.45500000      -0.25547403      -0.28797163       0.21157233
Fe      11.95535970      18.32597290      14.42079200       2.46900000       0.06100718      -0.40416841       0.17123897
Fe       9.70901453      15.20669868      12.83485263       1.93300000       0.16619717       0.43357350      -0.37650034
Fe      19.43087392       9.19616451      12.49397365       2.72800000      -0.14717702      -0.12782392      -0.23242847
Fe      12.05058404       7.17613543      12.33511559       2.44600000       0.36842605       0.75840520      -0.11703334
Fe      10.20958475      13.99783272      16.48675610       2.45600000       0.30441387       0.11225897       0.50521312
Fe      11.26352787      14.24200096       8.79506356       2.08600000      -0.37903040      -0.31705087       0.48704174
Fe      17.01312661       8.37670554      16.85167257       2.85900000      -0.08653078      -0.24333526       0.22430800
Fe      14.19767879      19.54359213       8.67842535       2.91200000      -0.21065527       0.21802817      -0.22093257
Fe      19.76578986      10.70448643      10.43835659       2.84600000       0.21962367      -0.01128709      -0.16194506
Fe       8.58638704      13.86331485      14.50097856       2.44300000       0.00742433      -0.12199982      -0.39493837
Fe       9.96125002      14.86307913       6.46201189       2.64800000      -0.00844412      -0.18752527       0.42167887
Fe      13.36293587       6.67983454       7.08033791       2.89900000      -0.48801090      -0.05217505      -0.07267854
Fe      14.17589380      15.24088945       6.19736188       2.77900000       0.23227902      -0.02384624       0.04008541
Fe      10.62739260      19.94779034      13.10519703       2.84400000      -0.19052785      -0.08115463       0.06477277
Fe       6.41527020      12.15742387       8.60070438       2.80900000      -0.30846620       0.00489059      -0.24956863
Fe      14.12363237      19.33342535      14.97368102       2.86900000       0.07387387       0.08478145      -0.02696205
Fe      14.41458027      10.09763756       5.33888459       2.88400000      -0.06733136       0.24207717      -0.11812608
Fe      14.02836391      12.95203118      14.17705500       2.25400000       0.12533483       0.30073727      -0.45406010
Fe      12.59996761       9.64719625      12.56483396       2.49100000      -0.24574778      -0.21164958      -0.19522357
Fe      13.86998005      13.90938448      10.31721510       2.47900000       0.03445860      -0.18765895       0.11765287
Fe       6.25993916      14.67185097      14.58669983       2.70800000      -0.30523277       0.11783496      -0.10092443
Fe      14.75612141       6.61733472       9.04441228       2.62100000       0.15789011       0.08440167      -0.10123582
Fe      16.01654090       7.71165133      10.95107374       2.17400000      -0.07697312      -0.19306001      -0.18896676
Fe      13.89862934      17.67974224      13.19296167       2.42000000      -0.02164781      -0.39101588       0.49959970
Fe       7.92421453      14.84169612      16.43557157       2.78000000      -0.04804913       0.30451358       0.55705037
Fe      12.03447444      18.76689177       7.45616521       2.88400000       0.00830215       0.68163551       0.00632074
Fe      11.75577285      16.35634663      12.87396148       2.17500000      -0.08283399      -0.80526585       0.04918094
Fe      16.31126667      10.63545816      17.54809175       2.89600000       0.07903191       0.24116714       0.21944623
Fe      14.96648803      15.74569168      14.06859414       2.33100000      -0.34217644      -0.16048743       0.07092945
Fe      16.19534998      13.63287133       6.19745484       2.81900000       0.21196242       0.14012947      -0.14886755
Fe      14.12468230       5.84139087      11.40444496       2.61500000       0.23899038       0.27473025       0.05573418
Fe      18.74643434      10.02305691      16.32762874       2.84900000      -0.06684736       0.26465333       0.27661517
Fe      11.22352921      14.09708136      14.02372385       2.16500000       0.36471212      -0.11318597       0.29953509
Fe      16.22617127       6.31988578      13.01538299       2.75100000       0.15355086      -0.30078886       0.04415221
Fe      14.30221565      18.91654357      11.04891186       2.46900000       0.04546457      -0.15477358       0.14844264
Fe       8.11875197      17.30463175      16.44590299       2.87700000       0.00144366      -0.46895994      -0.16258464
Fe      10.78384185      11.41534040      17.27409527       2.73900000       0.30117888       0.02714643       0.39324788
Fe       5.78408457      16.70243133      13.27120030       2.87500000       0.38936359       0.00682121       0.00683049
Fe      10.08592852      12.36574337       9.63077821       1.76300000       0.38693319       0.02177482       0.38475955
Fe      16.87666077      13.28665117       8.45181513       2.37100000      -0.01776345      -0.00001048      -0.12206762
Fe      13.22719683       8.52585066       8.51215312       2.11400000      -0.51645289      -0.17135867      -0.29276656
Fe      16.17558399      17.68769713      14.70344130       2.75400000       0.08464698       0.64403774      -0.36634675
Fe      12.00215860      19.93776298      10.07958760       2.98100000       0.14532210       0.20306231       0.01157922
Fe      12.31895260      10.55456968      15.26968688       2.62600000      -0.01415532      -0.19545382       0.12599938
Fe      10.37716315      12.13840292      15.00119034       2.10600000       0.14622842       0.05538432      -0.31650005
Fe      16.17565016      15.68846134       7.73402312       2.82200000       0.24953093       0.04481543      -0.20972592
Fe      12.52693332       8.90730804       6.26955451       2.71700000      -0.19004294      -0.06202845      -0.29774675
Fe       9.88210167      17.46965393       6.90750804       2.88700000      -0.25167362      -0.02799089      -0.24046917
Fe      18.29805728      10.70715213      14.00688268       2.23300000       0.41307683      -0.07273829       0.41540996
Fe       9.28155387      10.44789957      10.50362789       1.98200000      -0.12024500      -0.27208902      -0.16595082
Fe       5.80939886      13.82417162      10.36854404       2.67700000       0.34859520      -0.12762153       0.19594748
Fe       5.00000000      14.42202267      12.54818793       2.84800000      -0.03740372      -0.00014847       0.04522905
Fe      13.17582149       8.04974735      14.81291975       2.39600000      -0.26994470       0.06013240      -0.29186635
Fe      16.24136713      13.74653751      14.78246903       2.28300000      -0.42186152       0.00431421       0.17070174
Fe      10.52601499      18.12088842       9.25043734       2.39700000       0.60555388       0.01315239       0.00695099
Fe      11.85901085       5.00000000      12.15059856       2.92400000      -0.17759902      -0.11917832      -0.04548999
Fe      12.47702033      12.25760705       9.05832129       2.43800000       0.11011462       0.10993823       0.10892068
Fe      17.55062972      11.13317142       9.31437454       2.41900000      -0.15945138      -0.00065001      -0.22702135
Fe       9.92491054       8.69820002      11.96438304       2.09500000      -0.18058023      -0.49592091      -0.16426170
Fe      12.04520239      11.27111888       5.96076263       2.53700000       0.31671948      -0.15419314       0.20352784
Fe       7.36053869       9.99206491      16.05206541       2.91500000      -0.29108447      -0.07809758       0.00832912
Fe      17.92586501      15.16206112      11.64070642       2.45400000       0.23888618       0.02449000      -0.09063186
Fe       8.52689090      11.02588731       8.21607170       2.63800000       0.14617488       0.27286380      -0.04606245
Fe      14.48468778       8.02861312      12.82042206       2.18500000       0.24344799      -0.08783867       0.17063898
Fe      13.18695065      11.18602354      17.61477627       2.76800000      -0.44688208      -0.21065916       0.20732363
Fe      15.09448403      11.69266143       9.37489562       2.29200000      -0.16152872       0.42545206       0.50959460
185
Lattice="24.07650341 0.0 0.0 0.0 25.37082315 0.0 0.0 0.0 23.95145837" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="25.51945692029132 5.0345991203485525 0.07736368884584734 5.0345991203485525 23.428892037810314 1.4010386574149782 0.07736368884584734 1.4010386574149782 25.123442919053225" energy=-1381.31005124 stress="-0.0005836272592300705 -0.00011514074516197059 -1.769299316441505e-06 -0.00011514074516197059 -0.00053581626323529 -3.20416047354172e-05 -1.769299316441505e-06 -3.20416047354172e-05 -0.0005745704612393755" free_energy=-1381.7865483 "energy_our GAP"=-1387.2531676459746 "binding_energy_our GAP"=-4.017894532924844 "energy_GAP Dragoni"=-640120.6476804058 "binding_energy_GAP Dragoni"=0.6751367156507513 "energy_EAM Mendelev"=-657.2851526268647 "binding_energy_EAM Mendelev"=-3.5528927169019715 energy_Finnis-Sinclair=-679.5255551738154 binding_energy_Finnis-Sinclair=-3.673111109047651 pbc="T T T"
Fe      12.68628191      10.89480950      14.44962068       2.32900000       0.11688844       0.44518016      -0.22659274
Fe      13.97856688      14.68774734       5.25602140       2.81100000       0.22146267      -0.06305730      -0.26918922
Fe      17.43113220       8.17007456      12.37147728       2.66400000       0.23552788      -0.13521327       0.04545140
Fe      10.57470417      16.31194604       8.12113102       2.32300000      -0.04007482      -0.18047892      -0.05335897
Fe       8.19952942      19.14700740      12.68146087       2.80500000      -0.06590613       0.20875925       0.55090598
Fe      10.90745393       5.72544559       9.84902396       2.88800000      -0.12622977      -0.05726117      -0.06848128
Fe       7.64221683       8.29962486      12.30431778       2.74300000      -0.35214128       0.10506842      -0.56054964
Fe      13.44480957       7.16051065      12.32048191       2.16700000       0.08676679      -0.25664381       0.19982758
Fe      16.04926664      10.62140705      16.87634530       2.93900000       0.18623146       0.10977842       0.02002460
Fe      13.12541869      18.05580145      12.03421193       2.20800000      -0.36283038       0.40874744       0.33191688
Fe      10.30872440      18.67530731       8.47610829       2.72300000      -0.22763781       0.22775758      -0.16739698
Fe       8.26113199      15.40616849      14.07464242       2.57300000      -0.36849178      -0.27476810       0.62752058
Fe      15.33524405      15.94971930       9.70377405       2.23200000       0.20364753       0.01033286      -0.17145615
Fe      11.93858910      12.95845136      15.62718764       2.26000000      -0.45885484       0.43853630      -0.17911330
Fe      14.30435144      10.86170163      12.39870040       1.81900000       0.87867090       0.64486745       0.08161082
Fe      12.08578293      16.64417217      15.78558634       2.59400000      -0.46538906       0.18001610      -0.02390512
Fe       9.88755091      12.57239151      11.21394726       2.47700000       0.36925342       0.07526424      -0.19973218
Fe      15.10333074      10.73303270      14.69372909       2.33000000       0.19185684       0.13157561      -0.40966672
Fe      11.45375322       9.15210826       6.66907132       2.80400000      -0.48275035      -0.38830595      -0.49057888
Fe      15.62499722      13.62436068       7.11870657       2.49600000      -0.01725083       0.00704743       0.56714949
Fe      12.26854463      11.66026710      11.69696996       1.82500000       0.28073494       0.52671820      -0.37325983
Fe      13.58287215       8.81492684      10.36793781       2.70600000       0.15201780      -0.10157483      -0.18629797
Fe      14.36100259       5.00000000      11.89855872       2.87800000       0.10253549      -0.04855527       0.14802390
Fe      11.69253293      11.66742139       6.63218239       2.53900000      -0.13518134      -0.02270054       0.64071136
Fe      11.95461367       5.27368941      12.08084031       2.71800000      -0.23039015      -0.06200756       0.05700961
Fe      11.96711279      10.90775516      16.82800405       2.21000000      -0.03290165      -0.16126693       0.14969630
Fe      16.06087908      13.12539892      15.68985067       2.60200000      -0.18444165       0.09301413      -0.02694796
Fe      14.13185943      18.80106499      15.71945569       2.78700000       0.24124463       0.28420178       0.17767844
Fe      13.71129641       9.90546088       6.17510513       2.77300000      -0.14688693       0.03244746       0.01876770
Fe       6.60401164      16.39887666       8.98257902       2.84800000      -0.20570695       0.27813256      -0.03397077
Fe      14.07033406      11.84091289       7.79982214       2.04600000      -0.61901296      -0.36471089       0.04694407
Fe      16.25426812      11.66498355       8.87070644       2.23900000      -0.14325643       0.37006788      -0.91435064
Fe      16.23214660      12.78542195      13.22792940       2.26200000      -0.38014960      -0.23800798       0.44558771
Fe      10.65927846      14.95965383      14.72395324       2.41500000      -0.06852307      -0.20385606      -0.39533608
Fe       8.34054168      12.93585344       9.36614400       2.36100000       0.09852608      -0.25798399      -0.11901337
Fe      15.99543167      14.63721867      11.55133127       2.30700000      -0.29028319      -0.11794316       0.18721967
Fe      10.62887802      13.92031258       7.77368544       2.34300000       0.87570102       0.22542590       0.47607829
Fe      11.11870993      14.59423031      17.10160999       2.28900000      -0.15694023       0.40248085       0.02331609
Fe      12.59655402      15.42171085       9.12967094       2.49500000      -0.50462324      -0.48477195      -0.00148354
Fe      17.18588940      18.62059292      12.27272278       2.94800000       0.36444447       0.13222694       0.02084789
Fe      17.62511294      16.24156298      10.54645896       2.75400000       0.50497159       0.17907891       0.09718742
Fe       6.22555570      10.22908347      11.66480749       2.77000000      -0.38996414      -0.00587606      -0.08445709
Fe      12.14499106      12.61269329       9.44818191       2.50800000       0.00508386       0.35308053      -0.29192567
Fe       6.74438971      13.12640272       7.58689587       2.89400000      -0.19872373       0.10575888       0.07512880
Fe      15.99177166       9.57340741      10.53382807       2.49800000      -0.09932248      -0.15903401       0.09080833
Fe       8.69964024      13.05610068      13.53661473       2.53200000      -0.42388517      -0.06629808       0.16231038
Fe       9.61094982      15.33557845       6.04395154       2.85300000       0.09875749       0.07589558      -0.46570766
Fe      15.61248464       6.68591204      13.67714166       2.77400000      -0.24071538      -0.43372635       0.00782350
Fe      18.26005869      10.15403066      11.05742127       2.78600000       0.09534489      -0.11177135      -0.25868295
Fe      11.95407791       8.68565606      17.71403467       2.87900000      -0.24928565      -0.07414138       0.47185965
Fe       9.87744021       8.70793519      12.31007378       2.11000000      -0.35823786      -0.01861251       0.29889562
Fe      10.93732817       5.16964050      14.52441866       2.88400000      -0.16907197      -0.39767789       0.12377125
Fe       8.19749368      10.73958408      13.03226485       2.31000000       0.49692111       0.02839611      -0.15535001
Fe       7.19455254      13.07831507      17.43495262       2.77300000       0.06899934      -0.32842147       0.28180930
Fe      16.46135314       8.80963259      14.86342027       2.80800000      -0.09366243      -0.21392866       0.07027546
Fe       9.19343952      17.06454997      11.94784262       2.39300000       0.23659888      -0.42584432       0.17037229
Fe      11.28381323      17.03481014      10.47107780       2.65900000       0.10284722       0.03265613       0.29095000
Fe      14.65521710      19.57459292      11.02117100       2.71500000       0.24366321       0.18455621      -0.10615843
Fe      12.05087512      14.33862937      11.24832027       2.27300000      -0.77651823      -1.04733432      -0.11252357
Fe      15.89111367       8.57469169       6.62499829       2.88400000      -0.18677878      -0.33026193      -0.19479472
Fe      10.06216576      14.67154192       9.93557649       2.46400000       0.49032172       0.21294709       0.27708644
Fe      15.08409588       8.75638339      12.61762941       1.97100000      -0.43514418       0.31409555       0.17350024
Fe       6.30704646      14.31895083      12.84719409       2.50500000       0.09691465      -0.22504651       0.24075119
Fe      12.79832466      17.98488483      17.55470694       2.82700000       0.06049057       0.30700164       0.22035363
Fe      10.66497385      17.75862107       6.17331269       2.91200000       0.10369454       0.00958201      -0.27418479
Fe      16.63375839      10.43885981      12.84015203       2.13000000       0.38377552      -0.14268181      -0.05074626
Fe      14.93941759      13.79230637      17.79515089       2.94100000       0.00060361       0.34410749      -0.01562928
Fe      17.99326519      13.84934607      14.23801293       2.76900000       0.11272670       0.35712831       0.16016614
Fe      11.48387321       7.88438916       8.80357278       2.46600000      -0.15405458      -0.08181875       0.39413769
Fe       6.19051014      11.60581277       9.68958909       2.70200000      -0.15198562      -0.56721744      -0.38624489
Fe      14.02020584       9.31309178      16.52769289       2.58700000      -0.47981680       0.37360465      -0.11456917
Fe      10.15071060      11.61578808       8.62747751       2.56300000      -0.05163192      -0.53927740      -0.01699856
Fe       7.72118920      18.88417964       8.72279858       2.84100000      -0.00211028      -0.03924986      -0.22149597
Fe      16.20069271      13.12577787       5.00000000       2.91100000       0.09442984       0.14694354       0.08384001
Fe      14.09285748      11.99940232      16.51822741       2.26900000       0.09001270      -0.13463726       0.02843063
Fe       9.93117036      19.85931167      14.27767498       2.87100000      -0.03333979       0.29002621       0.34325421
Fe       8.88167178      16.86179346       9.60771346       2.35100000      -0.06912661       0.35962786      -0.06400284
Fe      16.83597132      15.46658048      15.72246613       2.83800000       0.05235016      -0.02786038       0.09170196
Fe      14.74903135      16.65485265      16.39387890       2.70000000       0.11261858      -0.23653904       0.23689942
Fe       5.00000000      12.66265938      11.54052424       2.89800000      -0.23986379      -0.03751289       0.07932740
Fe      17.68212846       7.88131834       9.96870499       2.86900000       0.19625666      -0.13609273       0.12901242
Fe      17.90458615      12.11895077       7.21989113       2.84300000       0.05752950       0.19206920       0.15558149
Fe      14.12615838      13.24827082      11.89537204       2.22000000      -0.28774811      -0.12572317      -0.06071231
Fe       6.57642951      13.44653839      15.18640922       2.58100000       0.11844272       0.40394389      -0.40588425
Fe       9.80559982       9.77678417      17.00248661       2.50300000      -0.35087828       0.21420101      -0.02802079
Fe       9.46332469      10.60590786       6.30026227       2.87500000       0.21760708      -0.16151274       0.10969782
Fe      18.53982120      12.21896009       9.64188161       2.79800000       0.23368815       0.07938890       0.25441178
Fe      13.83752275      16.96828657      14.06155889       2.42700000       0.12151830      -0.32498279      -0.06713608
Fe      14.92614900       7.13117559      15.96442717       2.85300000       0.14824305      -0.34898895       0.21196690
Fe      15.32756568      15.05640869      13.93706241       2.55100000      -0.00909550      -0.12234756      -0.36003006
Fe      18.22525498      13.97486209      11.41944409       2.72600000       0.29654484      -0.18686650       0.01212956
Fe      12.79711611      14.76324207      13.61474911       2.11400000      -0.22943258      -0.18975155       0.31499056
Fe      12.97296501      13.72239318       7.33505510       2.25700000       0.36403193       0.65162173      -0.16334413
Fe      12.55643806      17.89824398       7.78446141       2.57400000      -0.03309478      -0.36288268       0.22273035
Fe      13.37850416       5.70293576      14.18773823       2.74700000      -0.01191057      -0.04297596       0.28241193
Fe       7.21854266      15.43701827      16.61662139       2.73000000      -0.41080953       0.09370136      -0.08966885
Fe       7.06076681       9.01709494       9.61654551       2.88200000      -0.16058790       0.00646661       0.04968308
Fe      17.50894984      11.27815165      14.97775816       2.72000000       0.28709292       0.22420513       0.34273396
Fe      15.65170330       6.93735239      11.20455157       2.52700000      -0.00243087       0.06534102      -0.52135037
Fe      13.75164679      17.56140967       9.82449648       2.32200000       0.15468594       0.15999063      -0.14571704
Fe      13.72787232      15.73559979      11.58610179       2.25200000       0.29324216       0.43108689       0.18593564
Fe      16.30952127      18.23034239       9.84617301       2.76600000      -0.04012638       0.40559149      -0.16413331
Fe       8.96216113      14.62652439      18.18677384       2.87400000      -0.01123059      -0.12086178       0.18802137
Fe      14.83749828       9.73220042       8.35714376       2.18200000       0.06895960      -0.37002431      -0.16279748
Fe      12.14372797      18.88361281      14.43634346       2.62900000       0.03207994      -0.34361156      -0.50983060
Fe       8.92586948      13.77266215      15.84712979       2.49100000       0.74864395      -0.09808073       0.15392661
Fe      12.44899333       6.97193393      16.03774505       2.70300000      -0.00307179      -0.33334209       0.23814698
Fe      18.49358174      11.93989010      12.77018172       2.71600000       0.71011989      -0.14819616      -0.49390518
Fe      14.42554775      13.73149810       9.52348035       2.57600000       0.34356437      -0.41156027       0.07959133
Fe       7.76238659      10.93085905       8.04498905       2.64400000       0.31802002      -0.13608325      -0.19855382
Fe      15.25097748      17.91207950       7.69592169       2.66100000       0.09987349       0.09400576      -0.09774345
Fe      12.43043374      10.16228923       8.49885414       2.43100000      -0.21620154       0.06642958       0.02924479
Fe      10.46738197      10.81042675      12.77510083       1.55600000      -0.05369855      -0.10206027       0.62517534
Fe      10.78658127      18.93806962      12.30010260       2.37300000       0.18206140      -0.03247980       0.20547913
Fe      17.03063229      16.27439805       8.10577692       2.70400000       0.30387786      -0.38584964      -0.27496028
Fe      14.31049158      15.74560447       7.55480878       2.39600000       0.20607648       0.12236558       0.13480486
Fe      14.03536003      12.85078392      14.21756103       2.12200000      -0.39248852      -0.03150936      -0.41125725
Fe      16.42389579      12.12573992      11.02167670       2.33700000      -0.36227922       0.41189813       0.54968625
Fe      14.75122431      19.21432459      13.42982074       2.71000000       0.13104534       0.29583185       0.12880796
Fe      11.18687403       7.17606079      13.77951351       2.45100000       0.49619241       1.13585133      -0.64614179
Fe      13.89703328      17.32492999       5.76105601       2.91500000      -0.06440672      -0.14880752      -0.11955121
Fe      11.05692394      10.01157469      10.42038920       2.53800000      -0.05003839       0.03163662      -0.02271902
Fe       6.60978954       9.42220035      14.31196808       2.80300000      -0.13131357      -0.13773443      -0.08002920
Fe       9.98631834       7.42892032      16.13042527       2.85900000       0.29659113      -0.26633374       0.06602455
Fe      17.43534637      15.97727888      13.03496399       2.77000000       0.31712578       0.32044190       0.22988473
Fe      16.00835076      15.83307892       5.93238015       2.79800000       0.07614616       0.22033103      -0.33490225
Fe       8.27983358      14.93897610       8.15395868       2.47600000      -0.18057290       0.13022472      -0.11767967
Fe       9.67169653      17.50113071      14.26320978       2.43200000       0.19401052       0.19060631       0.20727113
Fe      16.18424428      17.53168859      14.49964235       2.76900000       0.14764934      -0.05240343      -0.10604482
Fe       7.37433340      12.55896925      11.53526975       2.41700000       0.27072979      -0.07771688       0.34693486
Fe      11.57301719      16.66135980      13.04729508       2.37600000       0.10508032      -0.12974809      -0.13860747
Fe      16.89937202      14.02536741       9.24207783       2.45600000       0.13817642       0.09244911      -0.06250392
Fe      15.93542539      11.03672023       6.37935849       2.64100000       0.02157589       0.11995644       0.07921972
Fe       7.91296707      10.87338980      17.97492702       2.87400000      -0.05725284      -0.13638803       0.07946476
Fe       7.08864710      17.89123476      10.80910152       2.59700000      -0.37646308      -0.09089593       0.21874401
Fe      12.77095393      20.37082315      12.51758362       2.92400000      -0.27498667       0.16711503      -0.08046416
Fe      11.50081491       7.58948209      11.12773849       2.13100000      -0.04626255      -0.36067967      -0.00627178
Fe       8.50057564      17.22172106       7.19892900       2.74400000      -0.34963408       0.11907240      -0.08468625
Fe      13.60063926      10.78390918      18.53016164       2.97100000       0.08711034      -0.28320549       0.12697763
Fe      10.29026077      11.34444134      15.06082527       2.33300000      -0.42201637       0.40555342      -0.13057422
Fe       9.69043176       6.16066058      12.02674340       2.81000000      -0.33041682      -0.12048592       0.25837508
Fe      10.88698997      16.69540318      18.22564158       2.84500000      -0.02303508       0.05040677       0.01934384
Fe       6.17941787      14.10407767       9.87040733       2.68600000      -0.24960844       0.11789299      -0.06547417
Fe       8.61153838       6.94211448      14.07633819       2.82300000       0.21092995      -0.17064486       0.20284026
Fe       9.24645687      19.14958960      10.55070310       2.61100000       0.39154078       0.26281571      -0.37218758
Fe      13.64069998       8.35511093      14.40277628       2.32200000       0.50504895      -0.17447210      -0.01884334
Fe      11.51985006       9.09618061      15.29543783       2.38100000      -0.37003198       0.12012809      -0.30384760
Fe       9.14976979       9.16268401      14.54865612       2.37200000      -0.12418265      -0.07161906       0.29209897
Fe      12.48138524      13.00818641      18.09244636       2.78100000       0.07554297       0.01945714       0.44748207
Fe      13.83588503      12.31195629       5.47844282       2.70600000       0.19780563       0.16602975      -0.41796662
Fe       5.57230956      15.98173810      11.33122230       2.87600000      -0.23637101       0.16211591      -0.10946511
Fe      12.03983348      19.34348745      10.18674894       2.71300000       0.11024564       0.40463628      -0.11133192
Fe      13.67254481      14.62703602      15.92709850       2.53700000       0.07020365      -0.44321807       0.43439197
Fe      10.56565153      18.46631610      16.37985169       2.88300000       0.12072951       0.11976567      -0.07586367
Fe      15.55898182      17.21845387      11.99739873       2.41000000      -0.95467606      -0.89093484      -0.10848342
Fe      10.08105396      14.87301228      12.41277473       2.27700000       0.11130989       0.27719187       0.24463601
Fe       5.85672888      11.01914729      16.14835217       2.94000000      -0.18748787       0.06834524       0.02173555
Fe       6.13895949      11.77356067      13.59186995       2.58700000      -0.21235431       0.13241236       0.32145322
Fe       7.93230286      15.08533579      11.16181590       2.68600000      -0.15199509       0.05192058      -0.18689337
Fe      13.35209942       6.36415162       9.99683027       2.75900000      -0.02281512      -0.14587618      -0.40559776
Fe       7.65506333       8.93161074      16.39462296       2.87500000      -0.30726987      -0.12381751       0.19469392
Fe       9.87578195      12.35231999      17.50398832       2.57700000       0.02359542      -0.22322098      -0.23114893
Fe      17.95375829      14.42403007       6.77355355       2.77200000      -0.21888518       0.05061577      -0.26573898
Fe      12.09562628      15.77719373       6.35330729       2.42500000      -0.12654752       0.08447698       0.32204829
Fe      13.97096359      19.67773887       8.68862938       2.85900000       0.09998819       0.30739651       0.00407307
Fe       5.78254787      15.76780612      14.72414833       2.89000000       0.02162515       0.14878211       0.20705089
Fe      11.25845061      12.95041500      13.31070788       2.14500000       0.58092271       0.20936018       0.17549622
Fe      11.39977378      13.66079129       5.39276138       2.87800000      -0.14620827      -0.05216928      -0.45316805
Fe      19.07650341      14.63816019       8.88195286       2.89800000      -0.26544200      -0.03336695       0.29258885
Fe       9.43351348      16.31464358      16.41716604       2.43500000      -0.06817753      -0.23564257      -0.41344616
Fe       6.97276588      17.05788254      13.08432954       2.54400000      -0.14983589      -0.27303755      -0.38603251
Fe      13.48388447       7.83753812       7.61787176       2.81200000       0.11611380       0.11297906      -0.06685980
Fe       9.15970521       7.78398356      10.23361743       2.67400000       0.33322639       0.13092008      -0.31016386
Fe      13.10045515      15.60560438      18.10036021       2.83200000       0.07380825       0.01007209      -0.04858752
Fe       9.01297879      12.91162757       6.63181838       2.63300000      -0.54824832      -0.53266616      -0.31016302
Fe      17.25200713       9.61180245       8.32369488       2.76900000       0.58604870      -0.04032973      -0.06659937
Fe      14.15559991      11.26742446      10.10846832       2.24600000      -0.53867742       0.03782251       0.24568349
Fe       7.56946569      17.59188014      15.39185615       2.95800000      -0.00118667       0.02470330      -0.11422671
Fe       8.56866077      10.47724070      10.56922574       2.62100000       0.20864952      -0.01530474       0.00212733
Fe       7.97307887      11.32531158      15.57518332       2.47800000       0.63356686       0.23615481      -0.11562458
Fe      11.00930100      10.85240636      18.95145837       2.94600000       0.19440159      -0.14592189       0.15744660
Fe      12.34477767       9.31843521      12.58317612       2.23200000      -0.12090047      -0.36875254       0.18196774
Fe       9.56635305       9.30136965       8.45727470       2.60800000      -0.15170913       0.07806821      -0.32788027
Fe      18.71515630       9.61076999      13.73070425       2.90200000       0.05242039       0.05066145       0.02147508
Fe      15.49192536       7.51093458       8.93943119       2.72300000       0.34523426       0.02641324      -0.23766076
186
Lattice="24.523504009999996 0.0 0.0 0.0 25.43336447 0.0 0.0 0.0 23.31557935" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="21.951845405639727 -1.262642930943954 -2.5233412236571424 -1.262642930943954 17.022725993318655 -4.026994649363743 -2.5233412236571424 -4.026994649363743 25.537048174840525" energy=-1388.02932167 stress="-0.0005045398800017243 2.9020508348688546e-05 5.799632125052664e-05 2.9020508348688546e-05 -0.0003912492991484301 9.255620015598221e-05 5.799632125052664e-05 9.255620015598221e-05 -0.0005869419624475899" free_energy=-1388.55749406 "energy_our GAP"=-1394.7584514089458 "binding_energy_our GAP"=-4.01793011352652 "energy_GAP Dragoni"=-643581.9959228184 "binding_energy_GAP Dragoni"=0.6684881493633839 "energy_EAM Mendelev"=-660.4020021408687 "binding_energy_EAM Mendelev"=-3.550548398606821 energy_Finnis-Sinclair=-682.9788000348846 binding_energy_Finnis-Sinclair=-3.671929032445616 pbc="T T T"
Fe       5.53077679       9.19618930      13.55819127       2.92400000      -0.04433611       0.11669024       0.08742976
Fe      12.47471226      13.58599982      10.18451885       2.29600000       0.03652706       0.09660672       0.28347234
Fe      15.62822070      13.87332970       7.51661536       2.25900000      -0.18569423       0.01903930       0.26948639
Fe      18.54196598      12.26984336      10.32085542       2.62800000      -0.15404478       0.05735408      -0.24081269
Fe      18.91108678      10.29115832       9.00019385       2.88100000       0.07659232      -0.25797937       0.03321913
Fe      18.05259345      13.83149111       8.23470800       2.88300000       0.40139834       0.03661179      -0.15987468
Fe      15.40614125      13.90229586      13.92926322       2.13700000      -0.13034103      -0.03230389      -0.46022530
Fe       8.87122583      11.01954036      12.92146183       2.47900000       0.05177799       0.17531008       0.18126686
Fe      12.39313124      16.98026481      18.27171173       2.90300000       0.12819238      -0.38044610       0.18387306
Fe      12.21945054      20.27984618      11.30029015       2.76600000      -0.19063689      -0.11032073       0.42762069
Fe       9.25095652       7.82551944       9.45811983       2.71300000      -0.16762294      -0.12040824      -0.43403066
Fe       8.37022808       9.68210515       7.97569709       2.74900000      -0.19283927      -0.00996236      -0.15205244
Fe       8.91029987      17.13413335      11.01751901       2.56200000       0.01510368       0.04750993       0.33426677
Fe      16.86119746      12.86649299       5.97952470       2.94300000      -0.03539272      -0.36008054      -0.28437121
Fe      11.98682587       7.91891326      12.90098640       2.68100000       0.11885424      -0.00858608      -0.04466823
Fe      19.09530921      14.06678093      14.81656152       2.86800000       0.22329330       0.33304253       0.12795859
Fe       6.20252211      13.22718985      15.33811736       2.87500000      -0.37853521       0.29932746      -0.02067521
Fe      14.04921840      20.43336447      12.86791239       2.85200000       0.22379589      -0.13823385      -0.06493423
Fe      12.25229622      14.27854920       5.00000000       2.91500000       0.31901085      -0.01796734      -0.00933237
Fe      16.33534604       7.38328444      14.23883403       2.66300000       0.02966393      -0.06454763       0.03719528
Fe      18.03926434      16.21868141      15.39902657       2.77200000       0.33532417      -0.01260384       0.31131893
Fe      15.86949063      14.97232357      11.29987537       2.08600000      -0.71911487      -0.12713272       0.35711444
Fe      11.52157233      19.34818470      13.85845251       2.78900000       0.05316139       0.26796884      -0.13389530
Fe      16.87333961       6.71930989      11.85912538       2.78900000       0.34949297      -0.09386789      -0.12847190
Fe       7.87840440       9.32106902      16.46028074       2.88800000       0.08046735       0.05249712       0.09443210
Fe      13.97290108      13.78197610      12.13996676       1.86100000       0.45708643      -0.50378006      -0.02324431
Fe       8.57191123      12.93681291      14.78870523       2.24600000      -0.43981873      -0.07859878      -0.06116118
Fe      10.24922759      16.83260654      16.99313495       2.70600000      -0.12919600      -0.21509355       0.14499766
Fe       9.81569884      18.93620282       9.11040142       2.72800000       0.29882255       0.10865990       0.00609761
Fe      14.02707312      10.38063779      15.69216635       2.05800000       0.46631869      -0.20039727      -0.09592337
Fe       9.65874488      11.11409967       6.47556702       2.65400000      -0.23171680      -0.31578556      -0.21627565
Fe      18.23520391      14.67443205      10.83871274       2.66500000       0.34319404      -0.22913208       0.01287742
Fe      10.41708746       8.70603967      16.66390631       2.74300000       0.07399301      -0.20701751       0.12287980
Fe      15.87379526      18.82683993      11.68843743       2.75500000       0.44306951       0.29215529       0.29721699
Fe      14.05324936       6.43709172       8.66253616       2.72900000       0.10935481      -0.08688801      -0.16599657
Fe      16.58553943       6.54065444       9.13695820       2.86900000       0.33718409      -0.13666622      -0.20453842
Fe      12.71123402      15.98413175      16.24777584       2.49000000      -0.06133757       0.19067050      -0.11022735
Fe      15.12223292      17.61277047       6.10238885       2.89500000       0.29391975      -0.11757774      -0.00917338
Fe       6.82494455      11.11366301       9.22588856       2.71800000      -0.16895335      -0.45787616      -0.03430979
Fe      15.09676690      11.26857805      13.11634762       2.61300000       0.02980770       0.31000222       0.17983606
Fe      17.78869206       8.72131744      16.08150840       2.97700000      -0.18492128       0.09160013      -0.01665452
Fe       9.25507311      18.36360383      13.52572466       2.43000000      -0.08119625      -0.02757884      -0.42086501
Fe      10.27184192      13.41050937       6.38361373       2.56200000      -0.12127838      -0.09887812      -0.15841834
Fe       8.03909118      12.25461729      10.91842247       2.22800000      -0.29513276       0.69499756      -0.05723473
Fe       7.54413969      12.36629912       7.00944305       2.79300000      -0.45505239      -0.02570510      -0.49290108
Fe      12.37000557      10.93787755       9.93448428       2.46000000       0.04115897      -0.07505618      -0.39880462
Fe      15.39738240       5.25542150      13.20738243       2.86900000      -0.13470040      -0.18344371       0.11177819
Fe      14.73040657      16.11771810       7.83162358       2.19400000       0.03720121       0.09176944      -0.52003548
Fe      15.17742555       8.27118149      16.15302458       2.80000000      -0.03990314      -0.11423030       0.46919982
Fe       9.79573488      10.74197954      17.85495347       2.85200000      -0.23694247      -0.13657749       0.14493089
Fe      13.19561653       8.78109591       9.08840222       2.16500000      -0.47218585      -0.07838983      -0.22368138
Fe      10.80420131      14.26196534       8.62817354       2.23600000      -0.30982019      -0.20533403       0.64785060
Fe      11.61491523      10.89859447      16.15819273       2.49600000       0.12375758       0.07335782       0.08044252
Fe      16.14684974      18.06387749       8.62543814       2.95400000       0.06888857       0.10285827      -0.10079656
Fe      13.06552770      10.31286771       7.32007997       2.29500000      -0.16439283       0.39914225       0.13807866
Fe      13.13843690      15.93458486      11.53863090       2.42800000      -0.23741017      -0.10363428      -0.32614124
Fe      15.35841741      18.72917335      14.13593141       2.51400000       0.00520591       0.13130309       0.26662858
Fe      12.11557675      19.96034124       8.87338267       2.83600000      -0.19662425       0.25395932      -0.44876580
Fe       7.33339326      15.96710981       9.12350230       2.66500000      -0.13973756      -0.05771387       0.29242307
Fe      12.87144231       9.79154347      17.81225600       2.99700000      -0.23707671       0.13615374      -0.23808689
Fe       8.76963088      17.21644636       7.08258739       2.93700000      -0.20736341       0.15188245       0.15959280
Fe      10.92735331      10.20239989      12.11760482       1.85700000       0.78899302       0.57173819       0.08217294
Fe      14.37297389      14.18237747      16.02241400       2.22200000      -0.13631732       0.17013741       0.13279205
Fe       7.59428672      11.98449032      16.86340418       2.86200000      -0.09457560       0.00194105       0.39368897
Fe      13.74637509      12.13250521      17.25709362       2.38400000      -0.40556921      -0.33270193      -0.18388797
Fe       7.64115949      19.05016002      11.77709081       2.84900000      -0.19844099      -0.03587705      -0.02443083
Fe      10.95989596      14.72545784      17.81067353       2.73700000      -0.21977946       0.40210506       0.02021177
Fe      11.53864999       6.91375484       8.79446980       2.60000000      -0.26827762       0.06182148       0.13562404
Fe      16.65409018      10.65265731      10.55746186       2.47900000      -0.02766644      -0.02922603      -0.18192439
Fe      14.93273562       5.55590889      10.81033693       2.73600000      -0.03896845      -0.01668185      -0.16417989
Fe      13.64014592       9.75021308       5.23366294       2.90100000       0.10400750       0.11109216      -0.16108568
Fe      12.49420507      10.19617084      13.91350322       2.00900000       0.11781029       0.46884125      -0.55068820
Fe      10.33852730       9.09683594      14.28870217       2.47500000      -0.04927363       0.05508757      -0.09650225
Fe      15.19403381      16.64700846      12.74293922       2.42800000      -0.10454501      -0.44889778       0.09055880
Fe      11.20941619       8.80469891      10.42494648       2.09600000       0.32994781      -0.41511760       0.49313940
Fe      17.86187249      10.85129817      12.61084670       2.13000000      -0.46505384      -0.02775394       0.34770929
Fe      14.27050131      12.57618972       5.85249418       2.73600000       0.10999143      -0.40491807      -0.15960384
Fe      13.26148055      15.23611419      14.02080315       2.41400000       0.45063295       0.02271186       0.47375862
Fe      14.92025618       8.32810555       7.44066848       2.67600000       0.04635701      -0.24499600      -0.54054152
Fe      15.29190328      15.86127561      17.43504293       2.89800000       0.03105079       0.16668721       0.18439391
Fe      15.56518181      12.11597093      15.61894854       2.18300000      -0.15424709       0.20933080       0.09806869
Fe      16.82431208      15.76066397       6.62050839       2.91100000       0.29031101       0.11224167       0.20549066
Fe       7.56809615      18.31494832       9.43890631       2.78300000      -0.09876843      -0.09641425      -0.47645036
Fe       7.03575249       8.77658270       9.97768440       2.85600000       0.22998802       0.09823742      -0.08321354
Fe      12.88231258      14.18202651       7.27554413       2.57400000       0.26294833       0.16570905       0.12615440
Fe      18.94263646      10.65924298      14.71382164       2.87500000       0.14578027      -0.30303057      -0.03985410
Fe       9.17711866      10.33162212      10.19029089       2.56200000       0.42053455      -0.18512992       0.05769789
Fe      16.77445899      15.69454668       9.09897861       2.50700000      -0.39856362      -0.03543246      -0.25721717
Fe      10.72236654      15.73501473       6.66386845       2.59800000       0.23270998      -0.02998385      -0.04741158
Fe       9.66840688      18.95080560      15.78930291       2.88800000       0.03552292       0.19772201      -0.11080513
Fe       8.34587702      14.75513547      16.58079368       2.87700000      -0.16818007      -0.09733787       0.28273963
Fe       5.34971293      14.40430259      12.90220401       2.89400000      -0.21683430      -0.07880907       0.09003618
Fe      18.27208055       8.55721591      13.41540531       2.87700000       0.37937758      -0.03757621       0.04867772
Fe      10.84961765      12.13086977      14.04599329       2.56200000      -0.24471412      -0.19771409       0.12842796
Fe      14.57054954       7.35097233      12.37363252       2.05500000       0.29185235      -0.31916190       0.24818900
Fe      15.87393506      10.37004003      17.28462618       2.84000000      -0.20929264      -0.20858257       0.34917420
Fe      17.89603165       8.58136075      10.68231411       2.68000000       0.21490422      -0.03647396      -0.12189948
Fe      19.52350401      10.30142354      11.32829126       2.84000000       0.82914153      -0.18575630      -0.33599092
Fe       6.74043634      10.31605217      11.84589690       2.62400000       0.38990675      -0.07008076       0.13245755
Fe      11.44217019      12.10968841       8.13018741       2.37600000       0.21092405      -0.11152687       0.33639786
Fe      19.03965941      13.10894431      12.57648830       2.81800000       0.71357790       0.16195433       0.00669716
Fe      10.80533339       9.65295484       8.17693842       2.52600000       0.23073634       0.18786811       0.02666016
Fe      11.89530429      17.99792770      10.14289241       2.55000000      -0.21005020      -0.38075277      -0.12115498
Fe      12.02628298      13.46227213      16.01660962       2.42500000       0.20739303       0.44643811       0.15931271
Fe      17.39828684      17.53172777      13.55021390       2.76000000      -0.00929084       0.39338179       0.14162874
Fe       9.38019987      15.88039090      12.97705666       2.47500000       0.24310823      -0.22175842       0.26693575
Fe      15.50869737      16.21494554      15.08549221       2.51100000      -0.26626049       0.03382580      -0.07820062
Fe      14.26143523      17.97463281      16.55094436       2.70200000       0.22207212      -0.07405163       0.06192938
Fe       9.24462575      10.82282498      15.43410063       2.28500000      -0.00776931      -0.74527704      -0.02235760
Fe      11.19104812       9.47427071       5.63105934       2.84100000       0.31615470      -0.12412363       0.01010426
Fe      14.42724660       8.95440944      13.92229256       2.08500000      -0.64914532      -0.17889895       0.41467480
Fe      17.07357052      11.53843339       8.16559927       2.54700000      -0.17038997       0.31100143      -0.03053363
Fe      11.58735317      14.23819767      12.91458396       2.52300000      -0.44970736      -0.26832061      -0.49945563
Fe      11.63984509      12.37904441      18.31557935       2.83700000       0.12009871      -0.28458064       0.32779891
Fe      10.04788417       7.80225642       7.04830948       2.86700000      -0.46974887      -0.30543416      -0.06884962
Fe      10.99078995      16.97758712      14.69293953       2.40000000      -0.02931269       0.12281558      -0.25149521
Fe      14.22236084      19.51067488      10.07810471       2.77700000      -0.07050496       0.44610306      -0.10055601
Fe      12.60711243       7.88841225       6.89914339       2.76700000      -0.25082996       0.21647337      -0.61529503
Fe      13.06839862       7.25692050      10.74684276       2.11200000      -0.45707842      -0.48259809      -0.31242375
Fe       6.21481560      16.94408686      11.03581793       2.77200000      -0.01740471       0.41926768      -0.06184825
Fe      13.75277856       9.63211027      11.53216429       2.71100000      -0.22997346      -0.16163800      -0.13386980
Fe      16.88908876      14.21165208      16.01434067       2.60600000       0.11952859       0.28544265      -0.33338754
Fe      13.39270495      12.47210428      14.45450633       2.45200000      -0.03424886       0.34433528      -0.00869363
Fe       7.22506280      17.08758464      13.16911144       2.69500000      -0.48265464       0.00640032      -0.35666337
Fe      16.62785837      18.07825645      16.04764280       2.84700000       0.19896568       0.02099045       0.06554077
Fe      13.49855665      18.34342434      12.08091313       2.31800000       0.29074166       0.05991401       0.14527601
Fe      10.88918696      15.40294405      10.91514856       2.42000000       0.00256228       0.04387247      -0.44604496
Fe      14.94943161      10.28450856       9.00042619       2.21500000      -0.26491146       0.78533988       0.58035825
Fe      15.45553962      10.59049368       6.66822287       2.67300000       0.40639301       0.56109232      -0.53791693
Fe      15.74985790      13.19865433      17.85419106       2.87800000       0.26765230       0.01178017       0.42356696
Fe      11.27460530      17.34270689      12.39625106       2.42700000       0.34223433      -0.04992452       0.04949977
Fe       8.58483315      14.61712692       7.57537021       2.62600000      -0.25547529       0.29606147      -0.14410556
Fe      12.97688333      16.46907547       6.17343332       2.70100000      -0.06783852       0.42852435      -0.14317407
Fe       6.82230431      13.55282289       9.13957620       2.58400000       0.11666838       0.18922751      -0.27812059
Fe      12.80767922       5.56728400      12.46996378       2.88400000       0.11552162      -0.16787288       0.17123716
Fe      10.06604218      19.34254212      11.50097328       2.67500000      -0.18990090       0.07082284      -0.48453381
Fe      12.60752311       5.00000000      10.04460468       2.89200000      -0.30251467      -0.07305685       0.02308126
Fe      17.73176235      11.62412458      16.57738164       2.83600000       0.15571385       0.14866077       0.26818101
Fe       6.81416096      10.92965610      14.72142677       2.55100000       0.43332171      -0.30968858      -0.13318600
Fe      14.73418622      17.10779530      10.18006530       2.52000000      -0.04529871      -0.19752508      -0.08897664
Fe       7.02508040      12.70594565      13.02543970       2.22400000      -0.26112485       0.04176906       0.00039640
Fe      11.97009598      11.87240405       5.73599928       2.65600000       0.46548058      -0.13893741      -0.10248132
Fe      13.47697968      19.94112609      15.19480379       2.84400000      -0.00754572       0.13686398       0.08029692
Fe      16.95855734       9.03289309       8.40304193       2.68200000       0.52026168      -0.09789030       0.10316138
Fe       9.86438559      16.49342394       8.90093069       2.35700000       0.13408272      -0.07465301       0.44940960
Fe      16.32865981      13.17665419       9.72263705       2.30100000      -0.18233014      -0.05951718       0.05667959
Fe       6.90829936       7.73689699      12.13666860       2.87400000       0.18290986      -0.16160106       0.00589049
Fe      10.26607701      14.77874662      15.07334495       2.60000000      -0.28384981      -0.15739217      -0.13369567
Fe       7.47502937      14.93832219      14.17551351       2.40900000       0.45730631      -0.24032280      -0.10829554
Fe      17.24597934      16.90889202      11.22301423       2.69400000       0.27449286       0.06228840      -0.11114451
Fe       9.31162361       6.78968541      13.17117301       2.81200000       0.14281377      -0.12828233       0.77883470
Fe      17.44605017      12.50135269      14.33431642       2.17300000      -0.07198876       0.09763802      -0.36457627
Fe       8.93417001      14.31285585      10.10531564       2.36400000       0.52786429       0.71744420      -0.18581933
Fe      16.20445962       9.11912754      12.36739333       2.36400000      -0.08046940      -0.11956157      -0.07228889
Fe      12.59495489      11.90893827      12.23736273       2.11400000      -0.05049336       0.18801019      -0.37471597
Fe       8.58401599      16.79810724      15.26140877       2.60700000      -0.26314586       0.05268663       0.23744951
Fe       5.63669245      12.48925654      11.05777951       2.74200000      -0.44445880       0.22546144       0.01044425
Fe      14.79143715      14.98923289       5.52869241       2.84800000      -0.39497691       0.03394664      -0.32719692
Fe      12.61751260       8.40725606      15.67715786       2.51800000      -0.21960464       0.28875861      -0.31809657
Fe       5.17496866      14.82091916      10.36515364       2.82400000      -0.10709691      -0.01044122      -0.03918341
Fe      15.42986948       8.12983867      10.15160056       2.44000000      -0.35870636       0.46147356       0.47269939
Fe      17.36188309      15.04476091      13.33090846       2.39000000      -0.65841151      -0.22948151       0.18665694
Fe       5.00000000      11.68948826      13.36811053       2.85800000      -0.47146694      -0.07862415      -0.08332439
Fe      11.39246599      17.93313704       7.46715567       2.74500000      -0.46604952       0.49932496       0.05053192
Fe      13.97129436      12.33655987       8.35430036       2.44900000       0.01539253       0.07699706       0.19169382
Fe      14.52642396      11.98795845      10.75371324       2.31200000       0.11024369       0.13641734      -0.12540326
Fe       7.92257263       8.88567007      13.97241167       2.45500000      -0.20823925      -0.02726934       0.20719837
Fe      14.36771474      14.66598075       9.52908837       2.07700000      -0.20218739      -0.67097161       0.20404178
Fe      10.54446021      12.43189546      10.90565516       2.62700000      -0.21990932      -0.00470523      -0.23965059
Fe      16.55266544      10.03215537      14.75696131       2.43600000      -0.01263197      -0.03217869      -0.31023154
Fe      12.46648572      16.15696081       8.75667756       2.55000000      -0.04805777      -0.74389806       0.43487012
Fe      13.29289112      17.60919007      14.34248958       2.46300000      -0.13159774      -0.02748229      -0.11772562
Fe       8.81844661       7.22778082      15.55361847       2.84900000       0.19095504       0.22975403      -0.15325827
Fe      11.89476813      18.52138105      16.36064640       2.59800000       0.40883013      -0.00941133      -0.09529232
Fe      16.69543957      12.85573268      12.05536130       2.29100000      -0.33991355       0.08621901      -0.26736960
Fe       9.27848433      13.56768774      12.58876280       2.34600000       0.01140076       0.26001952       0.16724624
Fe      10.75169925       6.50170036      11.16490439       2.77900000       0.00588767      -0.21697725       0.04359586
Fe      13.82489751       6.61499319      14.50845894       2.73800000      -0.12924396      -0.13360127       0.46888951
Fe      11.12342709       6.75870559      14.86301516       2.80600000      -0.00012337      -0.35724263      -0.07688383
Fe      13.72077171      18.28453584       8.03793464       2.59100000      -0.22171204      -0.07533290      -0.06715422
Fe      13.32537820      14.46006613      18.14522744       2.77900000       0.03088717      -0.13157357       0.39641200
Fe       7.20308809      14.81027890      11.59384470       2.49100000       0.27020368       0.22523058       0.02580679
Fe       9.06563697      12.24240286       8.57080080       2.39000000       0.80405746       0.01069171       0.70197317
Fe       9.85519335      12.84099886      16.72220245       2.25400000       0.31025746      -0.18025492       0.07794047
Fe       9.09444296       8.57499749      11.78781659       2.40000000      -0.15908653       0.10873830       0.24040323
Fe      19.35218953      15.80215160      12.79615156       2.91400000       0.31703524       0.19488056      -0.07915400
187
Lattice="24.336648690000008 0.0 0.0 0.0 24.59539263 0.0 0.0 0.0 24.461634329999992" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="15.267941630766222 1.7272303165331686 -5.800428009588102 1.7272303165331686 27.735581514542066 2.1362581796542033 -5.800428009588102 2.1362581796542033 27.960954721537927" energy=-1395.37630818 stress="-0.0003466304605809912 -3.921357931725975e-05 0.00013168802194520203 -3.921357931725975e-05 -0.00062968523376421 -4.849980270040401e-05 0.00013168802194520203 -4.849980270040401e-05 -0.000634801916839954" free_energy=-1395.91977225 "energy_our GAP"=-1402.6745097927133 "binding_energy_our GAP"=-4.020161969313186 "energy_GAP Dragoni"=-647042.1642456733 "binding_energy_GAP Dragoni"=0.6682204209928386 "energy_EAM Mendelev"=-664.0583567306344 "binding_energy_EAM Mendelev"=-3.551114207115692 energy_Finnis-Sinclair=-686.4121324800409 binding_energy_Finnis-Sinclair=-3.670653114866529 pbc="T T T"
Fe      13.46471898       9.36459138      16.04400429       2.23600000      -0.23523855       0.56042774      -0.37190035
Fe      11.05568794      12.09411666      15.50640284       2.48100000       0.15597976      -0.14992953       0.22161721
Fe       7.35559044      12.38121321      17.94831910       2.85500000      -0.46579507       0.07395814       0.41728520
Fe       7.29012620      16.34657744      10.81347788       2.73000000       0.00991729       0.05969663      -0.04861948
Fe      10.09634373      16.43060984      13.81358016       2.29000000      -0.08590989      -0.16590627       0.34392808
Fe      10.16151058      13.91773696      13.88387852       1.97800000       0.45544218       0.47484620       0.50593519
Fe      10.34881928      10.89354809      11.14997574       2.20800000       0.13790772       0.16201263       0.31231666
Fe      13.77592867      17.73879008      14.45224278       2.62300000       0.02385791       0.60839101       0.18552334
Fe       8.22346139      13.13770190       8.21739499       2.69600000      -0.49022151       0.31585310      -0.19639054
Fe      13.41278317      13.38051926      18.84882171       2.77400000      -0.28953504      -0.26337921       0.14779795
Fe      15.96082331       9.03869940       9.02608493       2.50500000       0.02733407      -0.47379674      -0.19596865
Fe      13.18853410      11.28948794      14.59214208       2.31400000      -0.53926131       0.01196130      -0.01587298
Fe       8.01905662      16.67422752      17.16147866       2.87000000      -0.15429416       0.00220343      -0.14915620
Fe      16.79152962      10.93423571      19.00500441       2.89700000       0.18979885      -0.04377259       0.32106961
Fe      14.14845735       5.45756624       8.71764279       2.85200000       0.02380807      -0.00990865      -0.09362591
Fe      10.89065478      10.29986545       8.90636526       1.96400000      -0.75811517      -0.25972624       0.25120581
Fe      12.12341639       9.31938695      10.72017041       1.85400000      -0.40152700       0.23580281       0.03976683
Fe      13.30479708      13.73540069      11.67034269       1.90700000       0.03294901      -0.04838260      -0.54175941
Fe      11.37591239       5.96311859      13.10279775       2.41500000      -0.52629169      -0.24073351      -0.25118341
Fe      11.36818270       9.32819304      14.93095170       1.70900000       0.47847130       0.39848026       0.16065200
Fe       7.05795992       7.84983855      16.99920325       2.89200000      -0.21911304      -0.24333689      -0.12382366
Fe      11.92302148      15.12971959      18.11568986       2.81900000      -0.09893514       0.17680557       0.02379420
Fe      16.11581623      17.09450558      14.20785079       2.73200000       0.01301941       0.26052807       0.03326151
Fe      13.83954875      12.00023547       7.41159574       2.28900000       0.07131440       0.27993201      -0.80219691
Fe       9.18910152       9.44528235      13.07263735       2.29800000       0.34887157       0.12127268       0.26290291
Fe       7.87335136      10.67278790      11.66515198       2.21000000      -0.15414777       0.12242574      -0.73170543
Fe      12.66208136       6.83079106      18.72040757       2.90500000      -0.17114166      -0.00135175       0.36189956
Fe      15.46871838       8.06435887      11.25436204       2.34400000      -0.11047020       0.33112922       0.05586535
Fe      10.05706938       6.96735115       7.06075761       2.89900000       0.14079532      -0.40729622      -0.18450765
Fe       8.68546032      10.92650168       9.33268285       2.20800000      -0.34882875      -0.20636332      -0.04482890
Fe      11.10871149      10.97951727      13.35860161       2.16200000      -0.04547047       0.74248700       0.11204355
Fe      18.42818963      13.82310179      15.49851465       2.76000000       0.23658555       0.16677391       0.11939119
Fe      18.34062093      10.65089455      12.72971978       2.58800000      -0.20111850      -0.06714176       0.26089608
Fe      14.93000373       5.60535286      11.11157917       2.76500000       0.00096357      -0.22147751       0.13243668
Fe       6.42761141      11.75525348       9.82599855       2.73500000      -0.02685101       0.06625958       0.18212395
Fe       6.91913345       9.32721616       9.87504056       2.79200000      -0.29726849      -0.42997445       0.01430688
Fe      17.16009952      12.12160594      14.39784070       2.23200000      -0.13971341      -0.05939276      -0.02700882
Fe       8.10756333      18.65729087      11.31231876       2.89600000      -0.02136666       0.08146053      -0.13682735
Fe      14.28957336      14.32212379       6.59119505       2.75100000       0.30485522       0.27258285      -0.22483917
Fe      10.68102400      18.80607596      10.59912958       2.87100000      -0.08076340       0.41014025       0.05685564
Fe      13.25742148       7.19294799      12.06086012       2.41000000       0.00669663      -0.21895005       0.10728812
Fe      15.55666600      14.42036291      11.28647980       2.16900000      -0.10906198      -0.19635869       0.84268425
Fe      15.57558804       9.92906201      17.33571961       2.30100000      -0.12532896      -0.49066840      -0.02549157
Fe      10.70292554       8.76533298      18.83908326       2.84100000      -0.06815897      -0.04410506       0.41490889
Fe      14.82321490      12.22413400      10.93907036       1.71300000       0.32392095      -0.22433711       0.95099451
Fe      15.44482539       8.60292850      19.20032700       2.96200000      -0.16517465      -0.04268001       0.09337837
Fe      10.20386309      15.33351543       7.82688539       2.62500000       0.31775850       0.01277189       0.38625638
Fe      12.70526096      11.90050962       9.65753577       2.65600000       0.03714333       0.01740846      -0.08588526
Fe       7.72211814       8.49573220      14.79586167       2.31600000      -0.52519573      -0.17062950       0.29868668
Fe      14.54028592      13.92002508       9.01769895       2.72000000      -0.20127084       0.16115340      -0.07805142
Fe      16.83226328      12.65275855      12.19142483       2.22000000       0.23592080       0.04762724      -0.50600140
Fe      12.99140664       7.22363080      14.69661520       2.65800000       0.16845736       0.04731446      -0.05913678
Fe      14.40973144      11.01953866      19.46163433       2.81800000       0.12630302      -0.04704543       0.35163199
Fe       5.02079490      12.14994472      13.67954727       2.82900000      -0.22906140       0.14047464      -0.08167498
Fe       6.98493812      10.79682082       7.69133385       2.92900000       0.05378965      -0.11296862      -0.08669061
Fe       6.89643036      14.15287087      10.10395578       2.62500000      -0.29749862       0.49899844       0.32458824
Fe      14.84054677      15.02989786      17.57154273       2.76600000      -0.08941278       0.24027698       0.36848374
Fe      11.34721462       8.50381475      12.76483782       2.14800000      -0.34014632      -0.21789481      -0.04310288
Fe      12.77145259      16.10190114       8.04359989       2.46300000      -0.26538163      -0.30838103       0.19250797
Fe      10.36205838      12.74546012       8.98749941       2.49500000       0.53663783      -0.04307737       0.25328268
Fe       6.82455509      14.41035986      16.72988569       2.74800000       0.01276386       0.06953208      -0.01411135
Fe      15.45539602      12.57275928      17.86716858       2.36000000      -0.04020939      -0.13960540      -0.23223643
Fe      16.66672002      15.65437794       9.67862702       2.63100000      -0.01057600       0.24727897      -0.61037071
Fe      14.74176752      13.08940797      13.57662090       2.50100000       0.70648530       0.06797070      -0.01712092
Fe      15.24093143      11.30663593      15.54156536       2.28400000      -0.08013156      -0.04342823       0.07394066
Fe       8.67154212      15.29887981      15.32780203       2.38900000      -0.31907708       0.17876385      -0.35006899
Fe       9.45974794      14.89717171      10.03387199       2.53600000      -0.00885604      -0.31340565       0.43373773
Fe      17.32495844      14.02354772      17.74429208       2.89700000      -0.05131439       0.12648575       0.13008461
Fe      13.34034986      13.70314800      16.18658221       2.66100000      -0.16732616      -0.42976145       0.08322048
Fe       9.31220271       8.75261475      10.61087770       2.64300000      -0.22557154       0.34870154      -0.10110000
Fe       7.74372544      17.01157390      13.18274773       2.64100000      -0.06110223      -0.12658491      -0.17873720
Fe      12.24926161      15.83553601      14.34387912       2.33800000       0.00280910      -0.24392699       0.25767102
Fe      17.71861264      10.92090539       8.82487956       2.93700000      -0.06228997      -0.07463041       0.04882232
Fe      15.91445324      13.60806137      15.75897762       2.35400000       0.17587641      -0.22054249       0.41455601
Fe      18.75177144      12.21529111      10.87283939       2.88300000       0.31717694      -0.21760721      -0.19079447
Fe       9.22424529      14.58229575      17.63273173       2.83200000      -0.09620831       0.01980526       0.28886520
Fe       9.85351025      18.75553848      12.96224018       2.66300000      -0.03723123       0.24908150       0.26586394
Fe      10.84361016      11.19961866       5.00000000       2.89200000      -0.32633427      -0.21066403      -0.21095719
Fe      13.08147377      10.29553122       5.71440004       2.80800000       0.12804428      -0.13090659      -0.40988461
Fe       6.02285023      15.01541905      12.65886991       2.87200000      -0.02043296       0.12901150       0.15550655
Fe      12.49962080      13.50444391      13.88133511       2.21800000      -0.64966265      -0.12821060      -0.31622229
Fe      14.98054355      16.33329063       8.15596261       2.69400000       0.62167660       0.29889760      -0.24019981
Fe       8.43536248       6.21204314      15.88553651       2.68100000      -0.07592347       0.17031127       0.03685220
Fe      17.53178151      11.68727153      16.76624946       2.75600000      -0.21723826       0.28279814      -0.18635092
Fe      15.18262028      17.27760503      16.63309544       2.87200000       0.02584424       0.34491512      -0.24938984
Fe      11.34610553      16.54957472       9.96745990       2.18900000       0.22276015       0.42752897      -0.10434497
Fe      18.97965776      13.22179622      13.20608670       2.78200000       0.31058445       0.21457341      -0.14369466
Fe       9.96192983       5.00000000      11.17211559       2.95200000       0.20823827       0.27681932       0.17844989
Fe       9.35834361       8.62076005      16.73848551       2.35400000      -0.00380460      -0.18087601       0.01131587
Fe      18.03622286      14.68723542      11.51246414       2.76500000       0.43328701       0.06455383      -0.24434736
Fe       8.68764631      12.77262424      10.82374899       2.23900000      -0.28276873      -0.09505143      -0.10287164
Fe      11.15882622       7.08562149      10.89609829       2.20600000       0.21128656      -0.68391797      -0.11840426
Fe      16.60878568      14.58604902       7.48957163       2.85400000       0.07436323       0.02480599       0.06941130
Fe      18.97064510       8.44744358      13.63216517       2.93800000       0.18629091       0.20457059      -0.31745105
Fe       9.39427040      11.15817104      17.89580820       2.60900000       0.13885753      -0.51362586      -0.11516610
Fe       9.35643402       6.60194373       9.36177401       2.66600000      -0.30028161      -0.04374407       0.00563672
Fe       5.49570789      10.40725033      11.89377970       2.89700000      -0.13305240       0.06116370       0.11307812
Fe      11.90400953      15.33633321       5.95977658       2.93900000      -0.16212437       0.18789627      -0.27617057
Fe      13.17363103       9.16096855      18.52453311       2.45900000       0.21156699      -0.12254194      -0.20783269
Fe       8.69805950      12.70013363      16.05851358       2.57300000       0.15693002       0.29769332      -0.54555475
Fe      14.16168909      15.75381331      12.82949571       2.51000000       0.29832687      -0.12620899       0.14535649
Fe       7.38079195       6.95692317      10.65101174       2.90300000      -0.21048531       0.24112976       0.15242062
Fe       9.28534631      11.10917195       6.98242661       2.61300000       0.20214539       0.00818646       0.00168501
Fe      10.98843130      14.55572250      15.95148105       2.33700000      -0.12207536      -0.13024535       0.42446102
Fe      16.44439349      16.57792341      11.88131674       2.62800000      -0.17550684       0.24694879       0.07160134
Fe      14.21985924       9.86138257      10.48315920       2.01900000       0.39165779       0.42289628       1.00256211
Fe      14.49477129      18.09444991      12.18969305       2.73200000       0.08360912       0.24578157      -0.55892642
Fe       6.91970934       8.57256306      12.46581852       2.62900000       0.39292911      -0.11758075      -0.20108080
Fe      13.59205570       7.50022436       9.62694412       2.55700000       0.18474463      -0.05749431       0.04016310
Fe       6.64785341      12.71257198      12.08546438       2.36100000       0.05782087       0.18377435       0.22087343
Fe      16.86348327       7.89643595      16.85938650       2.89300000      -0.01897820       0.07061545       0.28806395
Fe       5.94604704      12.17424755      15.87632076       2.74500000       0.17129357       0.17470266       0.39898880
Fe      15.56032494      17.89891458       9.93247138       2.85200000      -0.15766475       0.20885026       0.32304023
Fe      13.94795503      16.08083042      10.46126273       2.59800000      -0.03660528       0.09689092      -0.27621336
Fe      17.95354534       8.58033106      10.92046523       2.92600000      -0.03241710       0.22335290      -0.06708668
Fe      11.26999823       8.10639878       8.80318520       2.12600000      -0.54362344      -0.28248765      -0.31835955
Fe       9.04090587       7.02103474      12.30665866       2.46500000       0.12959629      -0.51567173       0.18699753
Fe       5.51040454       9.44099659      14.72248084       2.99700000       0.18949663       0.07698037      -0.04515556
Fe      12.57922960       5.12301287      10.98574224       2.77000000       0.11723582      -0.37081234       0.02523556
Fe       9.63937419      16.80475436      11.58316742       2.20700000      -0.31978995       0.08929883       0.02161805
Fe      13.43310469       5.01771550      13.82890356       2.93500000      -0.00350152       0.24698617       0.22123207
Fe      13.13231308       5.60034567      16.56100482       2.81200000       0.10161116      -0.52092157      -0.26321825
Fe      16.20866693      12.34448053       7.10482489       2.65900000       0.46762909       0.55564129      -0.14486542
Fe      12.54912221       7.29606303       7.01190135       2.84500000       0.21626013      -0.20528362      -0.01821033
Fe      13.72556308       9.20715163      13.27193303       2.66600000      -0.08372437      -0.11903500      -0.11889284
Fe      11.64725856      11.47837686       7.23749713       2.06100000      -0.33946609       0.26152419      -0.57661168
Fe      11.00531080       5.49852913      15.50402453       2.79700000      -0.12812050      -0.05818773       0.00064571
Fe      17.51023404       9.71302878      15.24689169       2.66100000      -0.22208116       0.03983470      -0.23754903
Fe      15.30160350      10.04628081       6.81066894       2.80700000       0.11958262      -0.03249363      -0.06096895
Fe       8.51099606      14.71386245      12.38749606       2.57100000      -0.02303120      -0.18346023      -0.24686644
Fe       7.08487159      10.91014235      14.01074092       2.47100000       0.22012242       0.20562914       0.13904997
Fe       5.00000000      14.30019011      14.94074032       2.84000000      -0.06937214      -0.14651008      -0.15552009
Fe      10.11074544      13.35514367       6.36710474       2.89400000      -0.02744306      -0.18957601      -0.17689067
Fe      14.58570365      15.46080168      15.11904082       2.37700000       0.09955637      -0.37050387      -0.29886435
Fe      15.50788462      10.74356215      13.13152988       2.45500000      -0.30473077       0.41689486      -0.25472610
Fe      15.32950076      11.32447137       8.96340646       1.98900000      -0.20517240      -0.55202150      -0.28670285
Fe      14.83854692       7.60619009       7.50358490       2.79000000       0.25137419      -0.13069212      -0.09270303
Fe      16.91974067      13.15914449       9.58146815       2.59500000       0.05686962      -0.16248166       0.04121982
Fe       8.81387989       8.82192316       8.09327383       2.81900000       0.04897299      -0.08427924       0.09299809
Fe      12.27928504      19.59539263      12.71483190       2.91500000       0.17179631       0.56443299       0.25700287
Fe      17.33224868       6.62399205      12.17054067       2.86200000       0.16645432      -0.41640237      -0.24842224
Fe      11.90698902      11.14754280      19.24173239       2.84000000      -0.26245447       0.16864821       0.49116573
Fe      11.43990753      15.25661346      12.04401879       2.18600000       0.17683771      -0.12557704       0.01783262
Fe       9.22820338      10.47145496      15.22495785       2.39400000       0.55152413      -0.07742755       0.01462816
Fe      16.71117105      14.70461196      13.64428548       2.45600000      -1.13857681      -0.48327859      -0.00422182
Fe      12.45035066      12.92823123       5.39582556       2.70500000       0.09118479      -0.04716613       0.03690763
Fe      12.15976442      14.39084804       9.82227916       2.08900000      -0.97693140      -0.13589585       0.00946063
Fe       9.86225141       6.52808315      17.82548280       2.96400000       0.35344957       0.49957500      -0.32044239
Fe      12.95511459      11.30745359      12.06455033       2.31500000       0.11607596       0.38053835       0.57023931
Fe      18.50027378      15.92260909      13.89869132       2.89100000       0.37644822       0.21193967      -0.02856615
Fe      10.93185657      17.70313370       7.99615730       2.91000000       0.36379651       0.26306737      -0.27675926
Fe       7.21829606      13.60549090      14.29696670       2.51900000      -0.05508404      -0.08676248      -0.23078652
Fe      11.44811794      18.22131653      14.75922463       2.71400000       0.08834484       0.40516451      -0.13191278
Fe      13.25337593       9.57053416       8.14702796       2.70500000       0.13318462       0.23189225       0.10334444
Fe       6.46981383      16.18372999      15.11511007       2.79000000       0.20942421       0.06418708      -0.05711079
Fe       9.03487971      12.18536476      13.29529832       2.14500000      -0.62729554      -1.04694148      -0.54465369
Fe       9.00190337      17.35444969       9.35004759       2.65300000      -0.07349924       0.00232604      -0.33085415
Fe      11.09195270      12.85815646      17.79408806       2.53700000       0.57135797       0.17995808      -0.39743667
Fe      13.37603593      11.49803481      17.27451851       2.44700000      -0.27302507      -0.45450152      -0.04348492
Fe      17.34572044       7.03999850      14.64045216       2.69000000       0.21267757      -0.28647678       0.13252469
Fe       7.27011151      10.28905712      16.61820330       2.57400000       0.13190399       0.01117607      -0.14337327
Fe      10.39726059      16.79648677      16.46587910       2.72000000       0.15795294      -0.22075894       0.36589901
Fe      10.89841001      13.10722855      11.60954545       2.38300000       0.40514152      -0.53872404       0.14194386
Fe       7.09157791       6.45025878      13.82944975       2.97100000       0.40613377       0.03296282      -0.11764110
Fe      12.85034311      16.55543566      16.50448454       2.57700000       0.32337686       0.02317425       0.16226720
Fe      16.27596694       6.71376827       9.52272791       2.84000000       0.02943861      -0.08036706      -0.20850823
Fe      13.05681596      18.23684687       9.93366694       2.87600000       0.02665588       0.01816413      -0.04992692
Fe      16.96506428      15.74129853      16.06052361       2.64700000       0.05670163       0.15193143       0.02800509
Fe      15.18372762       6.68086033      13.33494205       2.38600000       0.27300589       0.47376274      -0.10202725
Fe      11.68349568       5.75607650       8.84898674       2.78300000      -0.15859674      -0.30413080      -0.24306615
Fe      12.11867039      17.49115342      12.29487994       2.42800000       0.03101612      -0.96468218      -0.09361193
Fe      10.95812378       9.19384359       6.57046353       2.71200000       0.01485756       0.26562995       0.20345814
Fe      15.36941328       6.02244199      15.57575862       2.80100000      -0.19393290      -0.58369220       0.19702990
Fe      14.44836693       7.52038437      17.17815739       2.45100000      -0.11263215       0.02254208       0.18987084
Fe      16.71861699       8.78545831      13.05538505       2.30900000       0.00991183       0.20404889      -0.16353928
Fe      12.19123876      13.73479708       7.67908509       2.20300000       0.28386678       0.11377676      -0.08469105
Fe       8.19510510       9.20540343      18.64508753       2.86000000      -0.07227433       0.10280571       0.43591534
Fe       9.18386291       5.08278025      13.81115631       2.88400000       0.13730622       0.22991327      -0.16287381
Fe       7.81325412      15.55563180       8.30773208       2.87100000      -0.26865969       0.00443532      -0.17713502
Fe      10.04197877       7.48591043      14.60564475       2.45500000      -0.03395944      -0.68117590       0.07151779
Fe      11.74888260       7.65358144      16.78937244       2.36900000      -0.09841483      -0.01879168      -0.01524120
Fe      15.35346199       8.46045653      15.02834755       2.43800000      -0.04229317       0.63173191       0.32199736
Fe      11.33909098      10.17212208      17.07595938       2.23000000       0.16147602       0.39150624      -0.40979431
Fe      16.63662137      10.58812217      10.94281572       2.39300000       0.44497441      -0.47517426      -0.30909715
Fe      14.70777307      12.15754679       5.18496252       2.87900000       0.12029084      -0.14251172       0.02177549
Fe       8.71985887      17.97664979      15.11527054       2.84200000      -0.12859912      -0.03509518       0.38252623
Fe      19.33664869      11.35740798      14.83909491       2.90500000       0.14786198      -0.17034649       0.25611788
188
Lattice="24.77311247 0.0 0.0 0.0 24.795176390000005 0.0 0.0 0.0 24.389945540000003" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="25.366451863393056 -1.4036052153525824 -5.012343007868561 -1.4036052153525824 26.788611845857236 -3.3676687391609796 -5.012343007868561 -3.3676687391609796 22.665874122212287" energy=-1405.32958411 stress="-0.0005893464975968273 3.2610387220549815e-05 0.00011645329084057996 3.2610387220549815e-05 -0.0006223879733696836 7.824207292290057e-05 0.00011645329084057996 7.824207292290057e-05 -0.0005266031528900463" free_energy=-1405.84817679 "energy_our GAP"=-1411.3763318440801 "binding_energy_our GAP"=-4.026549675929778 "energy_GAP Dragoni"=-650503.030194169 "binding_energy_GAP Dragoni"=0.6642447661110964 "energy_EAM Mendelev"=-668.3977915002658 "binding_energy_EAM Mendelev"=-3.5553074015971586 energy_Finnis-Sinclair=-691.5361786164057 binding_energy_Finnis-Sinclair=-3.6783839288106686 pbc="T T T"
Fe      14.94772309      13.24415958      12.60617224       2.36400000       0.51769194       0.66005489      -0.46964034
Fe      10.23531193       9.26988377      11.21421349       1.97700000       0.36384746       0.11666167       0.08200367
Fe      11.13909503       8.06630729       6.79653748       2.73000000       0.28481699       0.27548285      -0.43100271
Fe      17.15646843      11.69609878      16.10238017       2.50900000      -0.14432163       0.10679649      -0.39260491
Fe      13.69500741      11.46404959      11.69116011       2.39500000      -0.45627023       0.23277697       0.10896390
Fe      15.07981559      12.73958950       5.95989342       2.68600000      -0.02481708       0.35406125      -0.21503616
Fe      14.27753179       9.58015851      13.34213699       2.19500000       0.31618929       0.46884106       0.59282021
Fe      17.25888038      14.20826446      12.75394384       2.14100000       0.39841629       0.68852659       0.43529321
Fe      13.65236029      12.27754709      18.40619542       2.64100000       0.06226074       0.13003845      -0.00715218
Fe       9.25067584      16.76256193       7.22835003       2.82200000       0.15175175      -0.21818394      -0.34209516
Fe      14.69385792      10.60082194       7.18239256       2.68000000      -0.09749241       0.19288126       0.11313187
Fe      13.47332236      19.69762695      11.22018806       2.80600000      -0.10336036       0.19687425       0.22607360
Fe      13.69216040      15.52284563      11.93393153       2.26500000       0.27863349      -0.09345796      -0.22147458
Fe      13.02174644       9.32072433       6.04569406       2.81400000      -0.05687270      -0.21771309      -0.30809098
Fe       9.44623587       5.67717350      12.53399206       2.90800000       0.00692509      -0.15157265       0.06013182
Fe       7.83633706      16.97266289       9.22146183       2.67900000      -0.13747619       0.17564152      -0.07656562
Fe      19.08623129      13.11390443      11.73655088       2.72200000       0.20636491      -0.17737027       0.15314182
Fe      13.59758935       6.00869476      15.07243012       2.86900000       0.00078476       0.10636824       0.05337766
Fe       6.63404753      11.51703063      13.05411383       2.53800000       0.22135692       0.15855588      -0.29877963
Fe      14.67800100      10.40398296      16.49931408       2.36900000       0.04509041       0.15926100       0.12919299
Fe       8.55141883      12.72046580      11.54253988       1.69100000      -0.40708913      -0.11883761      -0.09470815
Fe       7.31326852      10.72660910       8.04393927       2.48800000       0.19965489       0.13819934       0.17503337
Fe      13.86846492       6.61662406       9.69389935       2.76800000       0.35460439      -0.33906773       0.02210180
Fe      13.67403147      16.79086165      15.58197221       2.52500000       0.23693603      -0.23715349      -0.11314636
Fe      14.31553211      13.76330294      10.20019765       2.39300000       0.24183690      -0.51030284       0.03265783
Fe      13.69515911       7.21984951      12.62342224       2.55400000       0.23618877       0.62078930      -0.00485966
Fe       7.92862177      15.09576301      10.97467485       2.50900000       0.04381732       0.26239095       0.09434501
Fe      12.96156007      12.30759555      15.98540154       2.12400000       0.33111328      -0.17950375      -0.18907188
Fe      11.91853250       5.65919693      11.28058441       2.79500000       0.03956801      -0.27438406      -0.17966652
Fe      15.28900875      17.70857248      11.76063796       2.54900000      -0.24038585      -0.34110975       0.14404003
Fe      11.37898102      11.74526298      19.38994554       2.96500000       0.13420734      -0.23769484       0.15144834
Fe      15.66587942      15.55184013      16.29291700       2.50600000      -0.36306703       0.16327512      -0.19162627
Fe       5.13968489      13.45497403      13.28733125       2.95700000      -0.21043307      -0.12070135       0.08636483
Fe      16.85317469      14.11673538       6.79350771       2.81900000       0.26396327       0.14194493       0.16302462
Fe      16.21707830       8.24538583      12.88707782       2.25000000      -0.58707599      -0.46461242      -0.35129649
Fe      10.96670886       7.51163507      12.55643627       2.09600000      -0.17046004      -0.56516236       0.26173772
Fe      17.10682664       8.73282722      10.64311782       2.82600000       0.20862590      -0.06979859      -0.23144956
Fe       5.82060079       9.38684785       9.57152529       2.88100000      -0.19809746       0.14741270       0.00243627
Fe      13.18323847       8.74015854       8.42461082       2.39000000      -0.00401060       0.43922869       0.14163058
Fe       7.17973695      11.21360681      10.38796743       2.25400000      -0.50423616      -0.19913103       0.26637863
Fe       7.36251182      11.57808142      17.20287322       2.88500000      -0.20845097      -0.20599946       0.38164792
Fe      11.76135206      10.80245276       7.73490750       2.71500000      -0.29384889       0.16799699       0.02903331
Fe      18.26801472       9.48335546      12.89447023       2.71900000       0.12117989      -0.25221332      -0.15182836
Fe      10.63121648      17.43131586      13.20911927       2.29900000      -0.30861887       0.53528071      -0.36309162
Fe      11.24015216      13.18328335      17.60392836       2.43900000       0.34291614       0.05283870      -0.19900305
Fe       5.89136358      15.79580778      12.53326502       2.72500000      -0.26976214      -0.08125679      -0.10998279
Fe       8.28334728       9.02335274      16.74031072       2.98700000      -0.05801492       0.07437436      -0.35673319
Fe       9.05116741      13.02654755      18.65263086       2.92500000      -0.37620929      -0.03837538       0.23780136
Fe      13.06885615      12.86816032       7.66826709       2.53800000       0.30319643      -0.05902220       0.34574459
Fe      12.28748747       9.53143314      12.46385223       1.95400000      -0.05620514       0.04107278      -0.10344787
Fe       7.07599046      17.63758162      11.47845391       2.76000000      -0.33796749       0.00977126      -0.24785113
Fe      18.00364061      12.77044532       8.98546741       2.84800000       0.47194540      -0.00147312      -0.30845975
Fe       9.72982598      10.85778729      17.64701426       2.64400000      -0.25690371      -0.10973273       0.22270987
Fe      13.35200620      17.20265161       8.07700581       2.49600000      -0.29488421      -0.17833948      -0.20104029
Fe       7.01800514      14.75105771       8.38889207       2.73200000      -0.43966543       0.65457384      -0.09024836
Fe       8.99342327      12.66103560       5.00000000       2.88500000       0.06562079       0.18903912      -0.35868910
Fe      15.36214701      17.90814144      16.92294461       2.90600000      -0.28224745       0.08401544      -0.17766279
Fe       9.58477565       7.30863476      14.49479673       2.75500000       0.04612187      -0.00238890       0.30340120
Fe       5.77045533      15.87825956      10.11442118       2.86700000      -0.25047226       0.12362910       0.10343643
Fe      10.10946466      16.20874556      15.15917645       2.24800000       0.53983864       0.23323166       0.10206827
Fe      15.49945432      12.79479865       8.35608222       2.38800000       0.25086355      -0.25576483       0.12290035
Fe      15.24008598      15.83709896      13.70964066       2.44300000       0.00479415      -1.13442719      -0.46930379
Fe      11.24568190       6.72617752      16.25571892       2.85900000       0.07563915      -0.35160514       0.01693086
Fe      10.70381331      15.37780938       5.17489272       2.97200000      -0.05955258       0.25994882       0.17134312
Fe      13.06188840      17.47391557      10.59019778       2.25200000      -0.34811253      -0.09714985      -0.19093089
Fe      18.71235899      10.22447459      15.16170956       2.87000000       0.24777812      -0.09223340       0.08140839
Fe      16.38172808       9.97626235      14.54521210       2.31100000      -0.02134684      -0.05829999      -0.21827398
Fe      10.84489565      11.55817392      11.78576032       2.45500000       0.27286031       0.06789452       0.38162847
Fe      17.41126023      11.83904442      13.36409662       2.50500000      -0.39420889       0.28157417      -0.07831590
Fe      11.47782695      16.03827466      11.50598956       2.11900000      -0.26818423       0.46204742      -0.20887839
Fe       9.71566644      11.14140336       9.59161344       2.67500000       0.08508784      -0.02874632       0.02038723
Fe       7.21386891      14.28355534      17.02031399       2.87800000       0.02246511      -0.13259597       0.43784175
Fe      14.19448509      11.06935368       9.42417320       2.33600000       0.18490331       0.22322062      -0.23162866
Fe      14.86700329      11.73952455      14.36521300       2.30900000      -0.11180434      -0.31976807       0.02963126
Fe      14.56101005       8.97690258      10.77203743       2.67300000       0.07210113      -0.23164944       0.16816867
Fe       9.53831854      12.52735568      13.68185542       2.63200000       0.12238323      -0.21164994       0.33351156
Fe      15.83834948      17.79767638      14.43684709       2.67600000       0.20199665       0.93418259       0.44563232
Fe      15.69252771       6.68309602      11.23716645       2.82900000      -0.02868629      -0.24608966      -0.10105029
Fe       6.07064618      13.54671613      10.95428984       2.59600000       0.50057267      -0.04773992       0.23379532
Fe       7.64019855       8.91332512      14.09652605       2.71100000      -0.49084147      -0.10579424       0.50178418
Fe      12.71957229      18.18170279      17.40746638       2.87800000       0.03676954       0.27623871      -0.03711808
Fe      10.66851388      10.58907805       5.58436310       2.84200000      -0.00389981      -0.05029504      -0.33703393
Fe      11.11462019      18.82348805      11.26457518       2.64100000      -0.03152652      -0.47363130       0.18809990
Fe       7.93070887      10.66797622       5.67338585       2.89700000      -0.11980374      -0.35853666      -0.16098825
Fe       6.17204621      10.48054842      15.24875844       2.92300000       0.00211894       0.01028885       0.14105095
Fe       9.54725385      15.21357324       9.05725935       2.34600000       0.11530118       0.59322688       0.11976588
Fe       8.15771568      16.56548639      13.42600536       2.44300000       0.79974421      -0.91094222      -0.37124333
Fe      11.01240817      17.08167152       9.18320643       2.44300000      -0.40096709       0.62165779      -0.12389847
Fe      14.04089233       9.77134704      18.61668422       2.92100000       0.21933478       0.06444260       0.57752070
Fe      17.03048624      11.56739080       6.98225269       2.88500000       0.12180841      -0.21026764       0.02982736
Fe       6.58153008      17.87671587      14.15563185       2.90000000      -0.19993963       0.34916996       0.12295957
Fe       9.95790938      14.88771144      12.93125234       2.50800000      -0.37003657       0.07825666       0.06077430
Fe      17.48426462       7.90323698      14.91889406       2.89300000       0.02785730       0.01182737       0.04425344
Fe       5.00000000      11.38590439      11.23792798       2.91900000      -0.11526336      -0.16526064       0.02308559
Fe       9.04067559      14.33757891       6.82538857       2.59200000       0.24505207       0.07118884       0.10352492
Fe      16.54218792      10.67457326       9.22477744       2.57900000       0.02290939      -0.03350769       0.06563189
Fe      17.40598356      16.80834016      12.55181161       2.78700000       0.36694562      -0.11835016       0.10319323
Fe      13.11493646      16.53967905       5.81093508       2.82800000       0.24578484      -0.05001503      -0.16845682
Fe      14.05603339      16.35355079      18.20524033       2.70300000       0.00356314       0.14048339      -0.03774548
Fe      10.25339017       9.69340793      13.73855006       2.58700000       0.28124111      -0.06718653       0.04685756
Fe      18.32430197      15.16653774      10.72567644       2.79700000       0.16810206      -0.06904562      -0.01832379
Fe       9.96017335      17.68106904      17.10298140       2.90400000      -0.04680813       0.01223921       0.30444551
Fe       8.55982669      10.41999569      12.22090875       2.19000000       0.18346531       0.20411478      -0.15495652
Fe      11.56360286      18.13986125      15.29260197       2.44400000       0.31680703      -0.39437586       0.09830109
Fe      16.57558060      12.79299033      10.77781433       2.56500000      -0.32103050      -0.06199407       0.20955817
Fe      11.55473117      15.37067133       7.29825947       2.53500000       0.11243479      -0.07908083      -0.01606141
Fe      13.84791402      14.06399921      14.50999856       2.38100000      -0.40782515      -0.20635162       0.36379015
Fe      12.43169436      15.01372823       9.56061960       2.49400000      -0.23702033       0.14698261      -0.21426092
Fe      13.27036326       6.91538697       7.09441647       2.88600000       0.40923114      -0.27167548      -0.18072789
Fe       8.82451748      18.95137205      12.51912798       2.84000000       0.01270980       0.10118987      -0.03332282
Fe      11.60489166       5.56537462      13.76517487       2.82000000       0.29324673       0.02499453       0.14757179
Fe      11.72559194      19.79517639      13.49533140       2.98200000       0.42829583      -0.40264928      -0.24293754
Fe      13.04508039       8.28100508      16.86287250       2.70600000      -0.20303165      -0.11342921      -0.07769543
Fe      16.01614024      11.42469938      18.33515896       2.96500000       0.04097568      -0.17226409      -0.18037462
Fe      13.99249457       5.00000000      12.41774758       2.85900000       0.09124113      -0.12910353       0.12500608
Fe      18.79440984      13.34968214      14.53399391       2.80900000       0.05859142      -0.06853832       0.50402540
Fe      19.77311247      11.38909260      13.26840211       2.85000000       0.17971187      -0.07834321      -0.20653597
Fe       7.34654795       6.95471119      10.23026996       2.94700000      -0.08527826       0.15056951      -0.10900127
Fe       9.84084782       6.82358981      10.40486333       2.52300000      -0.03848860       0.45579511       0.35363573
Fe       9.35681320      11.84811617       7.24613652       2.30800000       0.18225111      -0.13403923      -0.19718300
Fe      15.95629467      15.28251922      11.33633726       2.14400000      -0.00954110      -0.09821549      -0.11825467
Fe      10.99385210       8.64934329      18.30035747       3.01600000       0.12831858       0.14862014      -0.06217719
Fe       6.88872818      12.82524958      15.13155796       2.52300000       0.14686701       0.10555104      -0.19893776
Fe       8.61652045      14.59784677      14.94861405       2.09700000      -0.33901381      -0.45617984       0.20557746
Fe      14.89850705      19.61679957      13.12651443       2.83600000       0.02758620       0.19142351       0.23715549
Fe      15.85753472      16.68022825       7.54969358       2.89700000       0.07218545       0.12623225      -0.17003334
Fe       9.40328884      18.83537949       9.40714896       2.99000000       0.36003233      -0.28189011       0.06269790
Fe      12.31740676      11.81021270      13.65128964       2.49100000       0.15076583       0.30145374      -0.06518888
Fe      15.18743325      12.87393304      16.57727969       2.24000000      -0.08358084       0.66622136       0.33434594
Fe      14.29559221      14.84842947       7.54387970       2.52600000       0.12962762       0.41380125       0.49705307
Fe      12.24623851       7.90432869      14.47280155       2.29200000       0.01428930      -0.01615506       0.22236830
Fe      13.80092176      19.18482952      15.29092532       2.84600000      -0.02009990       0.02780569      -0.12863865
Fe       8.50361634       7.89581942      12.21065971       2.36500000       0.07005104      -0.23895038      -0.26582160
Fe      12.15772255      13.72886130      12.24531224       2.51800000       0.74412309      -0.36054465       0.46013346
Fe      12.76334563      10.01560320      15.14135014       2.13600000      -0.09879894       0.05602817      -0.20422584
Fe       9.24166154       9.44236595       7.28662745       2.40100000      -0.14031920       0.32629933       0.08716263
Fe      16.96961581      17.12971734       9.96781036       2.85900000       0.22021335       0.32829460      -0.17916325
Fe      12.28930263      19.16168844       9.03295043       2.88600000      -0.05795919       0.35114337      -0.00993131
Fe      17.57836029      15.77349414      14.80892777       2.81900000       0.35756743      -0.01827682      -0.16260324
Fe      11.20403551      13.96212862      15.18873895       2.66500000      -0.18942239      -0.03789889      -0.08553116
Fe      12.15054893      10.56956435      17.47282334       2.24300000      -0.08324999      -0.05355207       0.47521958
Fe      17.47862757      14.02618613      16.82890258       2.92500000       0.12839741      -0.03427240       0.20018314
Fe       9.20914970       7.09496911       8.12147150       2.81000000      -0.40431797      -0.35460586      -0.05213272
Fe      16.31123829      13.68671427      14.74353205       2.25300000      -0.09751614       0.09277792      -0.27651420
Fe       9.17621667      12.84722171      16.28534541       2.17900000      -0.46945909      -0.07590547      -0.02207395
Fe      12.67181419      14.42386278      19.08333204       2.94000000      -0.11239615       0.11370043      -0.00542872
Fe      11.30319568      17.88321974       6.91842767       2.86700000       0.06890713       0.04184010      -0.02009428
Fe       8.25314556       8.98777193       9.81232106       2.44400000       0.42044965       0.11493545      -0.08830636
Fe      12.19493047      10.22130301      10.15088795       1.82800000      -0.11503484       0.44833283       0.12936803
Fe      10.77133305      13.29715206       8.38461121       2.18800000       0.01363308      -0.22761246       0.67166436
Fe      18.35246866      10.96318378      11.00234134       2.76500000       0.13693501      -0.03168072      -0.10161972
Fe       7.40743341      14.01336923      13.06155422       2.18400000       0.08231501       0.04211629      -0.00337860
Fe      12.21686974      12.54913594      10.01149853       2.11400000      -0.02597564      -0.56973509      -0.21440534
Fe      14.72768263      16.13851876       9.64419111       2.21500000      -0.21433188       0.15049722       0.22848067
Fe       9.12466115      18.47213929      14.84419357       2.77000000      -0.26812951       0.47120388       0.23057138
Fe      16.63971154      14.82720720       9.03657392       2.38700000      -0.30872061      -0.28849098      -0.10585465
Fe       7.14165938      12.81114977       6.74031249       2.83800000      -0.48891378       0.10254920      -0.09716538
Fe      12.92121572      11.67533958       5.48267731       2.71300000       0.16475327      -0.49511046      -0.15629840
Fe      14.92157254       8.07888070      15.26488677       2.71100000      -0.13283737      -0.15694983      -0.49792886
Fe       7.88568767      16.69279959      16.07963342       2.74600000      -0.29900397       0.09621657      -0.01813223
Fe       9.46786230      15.08619977      17.28796957       2.66600000       0.26783385       0.15942516      -0.04906852
Fe      10.83668214      11.46121674      15.54311526       2.08800000       0.28256643       0.00242953      -0.14997953
Fe       8.29276845      13.06615717       9.11501309       2.41700000      -0.05715766      -0.11136604       0.31089817
Fe       5.80147287      12.47749496       8.82927310       2.89500000      -0.28766757       0.00831875      -0.27004977
Fe      12.28470477       7.95737243      10.65857670       2.14300000      -0.60285632      -0.40147401      -0.23124807
Fe      16.73145726       9.32827662      16.85114769       2.90700000       0.19547413      -0.19159222       0.11147058
Fe      11.69165677      15.97844408      17.08891582       2.56600000       0.10862024       0.31436907      -0.01161940
Fe      11.60404752       6.55388652       8.74875518       2.69600000       0.29424667      -0.33810014      -0.31566807
Fe      15.32855335      14.30460720      18.44262130       2.87600000       0.02558735      -0.23355736       0.40764666
Fe      10.59930376       9.04989920      16.05423979       2.34300000      -0.42016182      -0.18079644       0.15948201
Fe      13.18894263      14.18320283       5.48949056       2.65100000      -0.49625707       0.04766387      -0.47280917
Fe      15.68870129       6.17199158      13.82323542       2.80900000      -0.05806441      -0.32433951       0.00785305
Fe      15.55724389       8.55072776       8.54014603       2.93000000      -0.24866825      -0.13848542       0.34628271
Fe      13.18032330      17.86327621      13.10561959       2.63700000      -0.04376516       0.13237702       0.29528333
Fe      10.68053634       8.82684383       9.00250765       2.22500000       0.03702283      -0.30735388      -0.26297184
Fe      13.42834870      14.49337644      16.83329898       2.33200000      -0.30406366      -0.38016536      -0.11575391
Fe      16.05729483      10.58656385      11.90355702       2.58200000      -0.26979782       0.12192383       0.13847209
Fe      14.93474953      18.56827006       9.47918408       2.86600000       0.14745056       0.33609199      -0.42027624
Fe       6.27470948      15.30633501      14.88371535       2.78500000      -0.38986079       0.27885005      -0.12079279
Fe       9.36407561      16.98463849      11.13276552       2.42500000       0.03828500       0.01339731      -0.04683594
Fe      11.09546290      13.11124199       6.02889166       2.36900000       0.15365449      -0.30946353       0.01543323
Fe       8.55379186      10.77134271      15.15883728       2.40600000      -0.16188160       0.02254648       0.08644255
Fe       6.46552379       9.26654074      11.86640160       2.79600000      -0.27632976      -0.31759281      -0.08785219
Fe      15.32796018      15.34742391       5.44059825       2.84300000       0.00020156       0.13609494      -0.15852268
Fe      19.34892447      15.26193389      13.09518675       2.88900000       0.12896104       0.22556899      -0.13236951
Fe       7.14369511       8.30039652       7.80208297       2.83600000      -0.18771593      -0.09323742       0.05521141
Fe      12.24862448      15.74549125      13.96074839       2.40100000      -0.25125087       0.21587108       0.10417835
Fe      10.27322906      13.81426300      10.77642708       1.92300000       0.29716734       0.12511242      -0.67144018
189
Lattice="24.900359599999998 0.0 0.0 0.0 24.361953809999996 0.0 0.0 0.0 24.004500500000002" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="19.67918726342085 -3.7501960717490523 3.1766139559701942 -3.7501960717490523 17.247329176495967 1.8124443119226943 3.1766139559701942 1.8124443119226943 15.491149649445925" energy=-1411.31238817 stress="-0.0004502416217007378 8.580102107054788e-05 -7.267799223150418e-05 8.580102107054788e-05 -0.00039460295562440407 -4.1467051221123407e-05 -7.267799223150418e-05 -4.1467051221123407e-05 -0.0003544231906944576" free_energy=-1411.83672978 "energy_our GAP"=-1418.665556502077 "binding_energy_our GAP"=-4.025395727484977 "energy_GAP Dragoni"=-653963.2891308033 "binding_energy_GAP Dragoni"=0.6635228846216705 "energy_EAM Mendelev"=-670.9663353554835 "binding_energy_EAM Mendelev"=-3.5500864304522937 energy_Finnis-Sinclair=-693.6233991770908 binding_energy_Finnis-Sinclair=-3.6699650750110626 pbc="T T T"
Fe      11.86195232      15.05830331      10.92137560       2.58400000      -0.16551945       0.37078691      -0.23800593
Fe      10.08767168       6.77848581      10.00782955       2.63100000       0.28691773       0.32276223       0.31247512
Fe      13.68128093       9.55260071       7.90723302       2.45900000      -0.35147803       0.11610208      -0.10312839
Fe       9.94908618      16.09587921      14.53793926       2.47300000      -0.10943900      -0.20720597       0.17448835
Fe      11.27312600      19.36195381       9.01161652       2.96400000       0.17499725      -0.20036736       0.10665023
Fe      13.16435485      12.04605699      16.48373804       2.37400000      -0.22891408       0.26652392       0.25205299
Fe       8.26083513      16.93013291      12.53118895       2.43900000      -0.03982045      -0.15991992       0.53961994
Fe      11.64608517      19.16260111      11.84557548       2.80800000      -0.10946777       0.30111623       0.08034768
Fe      17.41943745      11.15431330      15.99775583       2.49700000       0.06163978       0.20093116      -0.00243211
Fe       9.18210806      16.22157565      10.55885427       2.07600000       0.49124465       0.41341974      -0.10946695
Fe      14.72057531      12.60559036       5.00000000       2.82200000      -0.20236930      -0.23444436      -0.27228268
Fe      12.58037866       8.88839652       5.53949438       2.92000000       0.09487803       0.31598861      -0.05540422
Fe      11.07233446      12.67373956      11.17097260       1.73600000      -0.18802797      -0.29793626       0.07884714
Fe      14.34000472       7.37890127       9.47607248       2.48500000      -0.04740739       0.10523459       0.11135418
Fe      12.18642194      15.57847548      13.52357317       1.13200000      -0.54014974      -0.64951143      -0.51329151
Fe      17.85082325      12.72730690       7.30060298       2.70500000       0.18489984       0.16573144      -0.30443287
Fe      13.52182341      12.32366894      11.29170652       2.46500000      -0.07030169      -0.20162292       0.27262328
Fe      13.25920955      11.95533143      14.21513020       1.82600000      -0.56459029       0.27708138      -0.23795023
Fe      15.41889170      12.49108426      15.40883210       2.41500000       0.27237939      -0.04954569      -0.16709757
Fe       7.76770238      10.85870056       5.36982428       2.92600000       0.17436981       0.33556647       0.01975817
Fe       6.08819571      12.51021255      11.52384061       2.51300000      -0.09804520      -0.32289008      -0.52192081
Fe      17.48627348      10.20260569       7.34630556       2.91200000       0.09958139      -0.23766445       0.00072977
Fe       8.49578844       6.26620960      11.93586463       2.87600000      -0.32049973      -0.19267936      -0.31535886
Fe      11.29304641      17.27427983       7.29531344       2.84400000       0.01577977       0.27052991      -0.37054126
Fe      12.62313688       5.81851207      13.29060225       2.67200000      -0.08753611       0.55190785       0.34165557
Fe      10.28170277       5.36748304      13.86031997       2.84500000      -0.20636957      -0.46138401       0.34254054
Fe       7.34634754      14.60801357      11.39862281       2.59400000       0.15489276       0.02502012       0.01421887
Fe      16.62440547      10.89784457      13.67488011       2.41300000      -0.31573685       0.38468524       0.06010776
Fe       7.54347205      12.74479043       9.13948015       2.34400000       0.28349178      -0.20400986       0.06588617
Fe       7.78041001      15.00423640      13.97265263       2.31100000      -0.17685285      -0.17253838       0.26791951
Fe      16.75173422      17.28361448      14.04145947       2.72900000      -0.13150592       0.53280941       0.09029414
Fe      16.02844815      15.17619121      13.09694784       2.42400000       0.51236741      -0.11878968       0.32285371
Fe       9.31235279      17.68846321       8.63578491       2.86200000      -0.20488211       0.03343938      -0.16655930
Fe       9.97289871      12.03401460      13.32024313       2.36000000       0.36895395       0.16082346      -0.25847985
Fe      18.03395746       9.58712024       9.94312751       2.59800000      -0.41507692      -0.01317830      -0.00429306
Fe       5.71480768      14.00151030       9.17404849       2.81800000      -0.18112633       0.31039041       0.00649107
Fe      10.21962546       9.56280198      13.52229029       2.49700000       0.25868790       0.14735873      -0.09136996
Fe      10.67756234      16.87246911      12.27870165       2.30000000       0.04523788       0.28911161      -0.01053933
Fe      15.82151599       8.58386717      13.42261000       2.34300000      -0.17302256       0.01590802       0.08799008
Fe      15.84681887      10.64354967      11.29662618       2.48900000      -0.34327469       0.32866041      -0.05442855
Fe      14.04972709      16.48488570      10.08861029       2.33600000       0.07862029       0.57692436      -0.05020853
Fe      16.19908027      15.34266047      15.56496977       2.63600000      -0.08350061      -0.17899480      -0.21880148
Fe      14.23244169      11.68434294       9.13288435       2.52000000      -0.04012941       0.31992234       0.04140564
Fe       9.17698305      13.41359621      15.34514687       2.48100000      -0.12933992      -0.25691054       0.24210413
Fe       7.84562448      15.24409722       8.71209629       2.63500000      -0.04157784       0.23410793       0.34368845
Fe      17.97574384      13.65235243       9.52280073       2.22400000       0.31834722      -0.08093461       0.40294405
Fe      13.76068129       5.13060298      10.86353330       2.83700000       0.26579736      -0.28487174      -0.00596468
Fe      13.62284256      18.84381218      10.46023968       2.85100000       0.27518364       0.20172778      -0.05797897
Fe      15.08633379       9.97252012      15.49182608       2.56500000       0.01469767       0.19700631       0.26348501
Fe       5.26574997      11.49833116       9.51551655       2.81400000      -0.19226277       0.00333817       0.24710379
Fe      12.51611615       9.80491468      15.23721058       2.54600000      -0.48121595      -0.18009746      -0.32539090
Fe      11.92631226      13.40137515       9.01901372       2.40800000      -0.72469064      -0.44878450       0.11739347
Fe      10.74782003      12.76201065      17.49402024       2.42000000       0.02045713       0.27853935      -0.01169929
Fe      11.14731746       7.37076731      14.92582556       2.55200000       0.42136226       0.20517362      -0.28848213
Fe       8.46572326       7.98517765      13.88084181       2.80700000      -0.03180157       0.19440938       0.22965783
Fe      10.47870033       7.22321888      12.60837047       2.07700000      -0.08749030      -0.06802308      -0.17083066
Fe      17.06311145       6.77261552      12.75717329       2.79600000       0.28284498      -0.08267309       0.08065821
Fe       8.29553280      10.77748797      14.76853468       2.45700000      -0.04649879      -0.01696402       0.13443356
Fe       5.65604179       9.00392396       9.51899354       2.86000000      -0.10198346       0.03275391      -0.11582607
Fe      11.62894525      17.35914968       9.95643567       2.48600000       0.01518442      -0.31377105       0.13359777
Fe       6.39455639      10.80197934      16.30202920       2.81200000      -0.20976026      -0.01280827       0.01241329
Fe      19.14445971      11.55130317       9.14994975       2.80900000       0.62226867      -0.19129908       0.06066728
Fe       6.79953765      16.73710288      10.46184000       2.91900000      -0.24306303      -0.32159547       0.08734824
Fe       6.84441067      13.11529447      15.71339847       2.66100000       0.22877022       0.08448329      -0.09175368
Fe       9.85006661      10.60872936      11.26606379       1.41300000       0.21900069       0.41830912      -0.12727698
Fe      15.43550390      17.33295318      11.93414845       2.56500000      -0.11581733       0.00581260      -0.09229218
Fe       6.41393201      11.34714142       7.45181284       2.72500000       0.02055895      -0.53206074      -0.04673475
Fe      13.91731102      14.28197916      14.93424914       2.67700000      -0.15669077       0.38317473       0.05460087
Fe      14.41664272       7.18192707      12.09946115       2.38500000       0.22154053      -0.28563399       0.30661660
Fe       7.72858700       7.53177011       9.64177383       2.82000000      -0.32459355       0.00148254      -0.47013322
Fe      13.90149574       7.78700101      14.85318461       2.43400000      -0.25500132      -0.22085149       0.03686394
Fe      12.49118132       8.48023398      13.08478935       2.34100000       0.29600269       0.05635004      -0.54467054
Fe      15.84046381      13.67814546       8.44796033       2.24100000      -0.01591322      -0.14350424      -0.06083963
Fe       5.83903376      15.37030850      15.39343966       2.88300000      -0.12192604       0.24493300      -0.12976115
Fe      11.42970879      13.80925148      15.18956578       2.40300000       0.88950737      -0.35007562      -0.43640166
Fe      18.00143326       9.22835989      12.40006904       2.53300000      -0.01533207       0.00374116      -0.43452032
Fe       7.73860019      12.74339337      13.42380218       2.07000000      -0.13703648       0.55660697      -0.40326542
Fe       9.89118975       9.18611369      15.88703696       2.49500000       0.49109059       0.10101242       0.45294289
Fe      16.15904707      14.10912443       6.15184902       2.80500000      -0.27194668       0.10637847      -0.21602797
Fe      13.16845429      11.12657923       6.09496224       2.42400000      -0.16747741      -0.17828792       0.32608907
Fe       8.49493605      12.37701286      11.29557429       1.63600000       0.44347585      -0.01903206       0.37358620
Fe      14.04182621      14.97241940      12.08961793       2.34400000       0.14419776      -0.45343743      -0.06374050
Fe      11.24397402       8.94368078      11.07476257       1.67800000      -0.28673534       0.37909581       0.69743881
Fe      12.62730140      14.39519192      17.46357973       2.45300000      -0.01780345      -0.09466864      -0.21539216
Fe      15.52165297      11.54248543      17.65507793       2.75800000       0.00162730      -0.20026433       0.15802138
Fe      12.92283099       7.23118458       7.25453229       2.64700000       0.31367031      -0.20216155      -0.35436233
Fe      19.25655318      12.65229590      15.60718154       2.86200000       0.35097016       0.27954400       0.05080999
Fe      17.93267054      11.88019242      11.66593285       2.57000000       0.08678918      -0.12049370      -0.17746168
Fe      17.75521040       9.11853101      14.89548248       2.74100000       0.25273613      -0.52307182       0.15300540
Fe      15.20490215       9.86720887       5.75148041       2.85300000       0.05573620      -0.33908444       0.10687721
Fe      19.71587550      13.25933933      13.22538720       2.74300000       0.06467899      -0.14100402       0.10300227
Fe      15.73081728       9.44541261       8.83362807       2.37100000       0.24832898       0.40588476       0.14006802
Fe       6.59576470       8.16795646      11.73530513       2.77600000       0.02841350       0.00849498       0.16469685
Fe      10.41786552       7.35646056       7.64539143       2.84200000      -0.22052103      -0.17501973       0.09757098
Fe      13.10211753      18.21833951      16.24005802       2.81000000       0.00206316       0.26716288      -0.12612780
Fe      11.89291220      18.05452594      14.18271062       2.52400000       0.20093711      -0.33927108      -0.05858226
Fe      16.95227754       7.31936512       8.85880916       2.78100000       0.29275394       0.01483942      -0.21370721
Fe      11.28252861      10.41203755      17.57589078       2.76800000       0.25331914      -0.12469314       0.34494443
Fe       9.64372582      18.57379265      13.68102171       2.85200000      -0.11987867       0.20107905       0.20577301
Fe      12.29481994       5.68557187       9.04593331       2.81900000      -0.24850596       0.03823329      -0.39961138
Fe      12.04223029      10.83270319      12.49253849       2.33500000      -0.34014529      -0.08706241      -0.03104484
Fe      12.08998088      12.98378672       5.03232179       2.84700000       0.16371032       0.31589979      -0.22896819
Fe      17.21995988      13.50838633      16.72224757       2.81200000       0.31573434      -0.14971127       0.18203295
Fe      17.46189945      13.17254579      14.20965501       2.44200000      -0.26525888      -0.10568703      -0.26728835
Fe       7.34632834      13.45028193       6.73318105       2.87100000      -0.28249910       0.07719287       0.09191859
Fe       8.85874900      11.21473826       7.29363057       2.38200000      -0.14691237      -0.33166538       0.03719822
Fe      16.28504799      15.44966471      10.27436759       2.50200000      -0.15524946       0.13268518       0.12043740
Fe      15.13273130      15.92405831       7.86141210       2.63500000      -0.30809368      -0.30415154       0.20865351
Fe      14.91056705      13.81556478      17.37450295       2.66400000       0.07393576       0.27208740       0.04096770
Fe      14.27104108      18.88017422      13.60580827       2.95700000       0.02018896      -0.34576816       0.13878934
Fe       9.60050496       9.23024784       9.02497959       2.57800000       0.00502876      -0.39871227       0.04601269
Fe      15.49039971      18.01492468      15.91419605       2.81700000       0.06132306       0.01950085      -0.03925403
Fe       8.88056230       8.58261790      11.36142671       2.13200000      -0.11549748      -0.29798892       0.51558661
Fe      16.16878680       8.31108509      10.95817029       2.34000000      -0.14917298       0.07843525       0.01843740
Fe      15.26477113      12.81829023      12.98983598       2.38500000      -0.05259842      -0.05934473       0.26470899
Fe      10.70792836      14.62707352      19.00450050       2.93700000       0.19567826      -0.24848888       0.08447954
Fe      13.47675552      17.90609980       8.18729427       2.84700000      -0.06266430       0.26775237       0.00577110
Fe      15.06520360       5.87037012      13.89191724       2.83900000      -0.05120493      -0.24136495       0.25666206
Fe      16.76396320      11.57649464       9.26648180       2.28100000       0.32788088      -0.15775849      -0.10581270
Fe       9.81365598      14.47301473      12.68153718       2.61300000      -0.19859899       0.01263393      -0.16915869
Fe       9.51327661      14.03569956      10.20776160       1.72800000       0.25973456      -0.31152989      -0.69511845
Fe      19.00132172      11.00980981      13.81952571       2.67900000       0.17706055       0.09394192       0.36086121
Fe       7.74813758      17.28047518      14.88969091       2.87600000      -0.11968040       0.39456820      -0.11807103
Fe       9.41054949      13.06584372       5.51829656       2.82900000       0.25926330      -0.22689461      -0.34946033
Fe      14.72222568       5.47723802       8.29672035       2.94000000       0.05029933       0.20487916       0.33392804
Fe      13.76413673       9.40060022      10.85275158       2.63200000      -0.20368154      -0.04741459      -0.40642437
Fe       5.00000000      14.93264780      11.26861750       2.83600000      -0.05331005       0.10334758      -0.00357607
Fe       7.48527514       9.13237046       7.74228807       2.77300000      -0.13344405       0.15622334      -0.12922323
Fe       9.46966671      13.58482144       7.81807263       2.12700000       0.34749359       0.51333641       0.14800357
Fe      18.40976398       7.36020039      10.81868137       2.89900000       0.12661289      -0.26636297       0.04087062
Fe      10.90733693       5.00000000      11.57221949       2.92700000       0.13233500      -0.13759857      -0.32829444
Fe       5.78201391      11.50115233      14.01198439       2.70000000      -0.12267055      -0.37814001      -0.07526371
Fe      16.35263293      17.57231027       9.47704465       3.00800000      -0.25502214      -0.19815518       0.04734676
Fe       5.36963460      10.25730573      11.81178657       2.81200000      -0.22894656      -0.39146287      -0.23595656
Fe      17.48607043      15.39120263       7.83255703       2.88800000       0.30417931       0.33895547       0.20332053
Fe      18.80392339      15.75262111      10.03726034       2.84400000       0.28333111       0.17177438      -0.08626065
Fe      12.00666138      16.72792191      17.94339979       2.87100000      -0.06717942      -0.08157375       0.06305732
Fe      13.56709080      15.52578967       5.89149793       2.98100000       0.06056690      -0.28901774       0.30262127
Fe      12.32557180       6.92838603      11.09287347       2.11300000       0.26829422      -0.07114801      -0.09512151
Fe      18.33468212      15.38679394      14.16519811       2.77200000       0.20673872       0.00776823       0.26314844
Fe       8.74800150      11.20226083      16.99565634       2.76500000       0.08335671       0.13515969       0.43735345
Fe      19.87890510      13.30130522      10.84529308       2.85700000       0.37397423       0.14804088       0.10202854
Fe      10.51670052      15.55336311       8.73571037       2.14600000      -0.46729685      -0.34373733      -0.13210184
Fe       7.58049113       8.79711414      16.12461754       2.80000000       0.10377254      -0.16335085       0.11407601
Fe      13.69546149      13.50465517       7.11180056       2.61000000      -0.06081895      -0.05840852      -0.08837047
Fe       9.14033096      15.72176960       6.72038980       2.90500000      -0.16033051       0.04572000      -0.24349349
Fe      11.26679441       9.68136777       7.32342345       2.44000000       0.06087662       0.09547443      -0.43218088
Fe      17.80556155      16.73526800      11.92605259       2.70700000      -0.13091557       0.17605891       0.06149791
Fe      13.75098850       9.93208416      17.51932463       2.62400000      -0.01446039      -0.12220041       0.31093132
Fe      17.87217321      14.28005963      11.92211609       2.37900000       0.01001951       0.05443398      -0.22831347
Fe      16.23096047       7.41702915      15.53913005       2.76600000      -0.04848072      -0.00328557       0.15078752
Fe      12.85944150      12.28698114      18.73788098       2.96100000       0.09952496      -0.01913004      -0.00141694
Fe      10.28083935      15.18266549      16.85511801       2.31200000      -0.06708680       0.37248991       0.21846953
Fe      12.77768844      15.56533543       8.26578524       2.26200000       0.11351329       0.71573421      -0.05767549
Fe       6.00442530      16.26861182      13.04863663       2.79600000      -0.31952551       0.48253223      -0.33172145
Fe       9.83511652      11.74659376       9.26912728       1.94800000       0.23345332       0.01048204       0.42613514
Fe      10.60179486      10.94486548       5.22785357       2.82100000      -0.13468283      -0.27238335       0.00989675
Fe      12.91950108       5.85139829      15.69902921       2.93100000       0.06497005       0.17719136      -0.01644915
Fe      16.98330606      11.65744184       5.31059565       2.87100000      -0.06149651       0.10559146      -0.06840884
Fe      10.39758523      17.67490581      16.19443693       2.90200000      -0.10735345       0.25655741       0.09958395
Fe      14.58640716       7.67094313      17.25851084       2.85300000      -0.23136178      -0.05828519      -0.41569284
Fe      16.07043755       5.92131541      10.60863401       2.77700000       0.16120303      -0.27885017      -0.00182434
Fe       8.01408170      15.47389971      16.36117812       2.64000000      -0.15671922      -0.10754196       0.27012918
Fe       8.45795360      13.53854712      17.71985366       2.90300000      -0.06679499       0.04522857       0.13935894
Fe       7.46914230      10.36292470       9.98046887       2.61600000       0.21094705       0.07053645      -0.08543970
Fe      14.26316189      10.27196497      13.16757183       2.12500000       0.03560599      -0.16994286       0.01913294
Fe      13.05749343      17.22458172      12.15968639       2.17900000      -0.10853539       0.43336221      -0.33233394
Fe      14.00354508      14.16368848       9.75509815       2.18200000       0.30635814       0.09713669      -0.16261479
Fe       9.52656530      18.58461977      10.95632834       2.81500000      -0.16671846       0.27614870      -0.21328787
Fe      12.16206818      13.49908671      12.91308599       0.77300000       0.67483217      -0.66803823       0.20887255
Fe      14.29265632      16.66361973      14.31978081       2.45100000       0.08198409       0.11870462      -0.37329895
Fe       9.26604348       9.05940111       6.10918801       2.77600000       0.00862024      -0.01991872      -0.01652158
Fe       6.32000972       9.15611387      14.10528854       2.78600000      -0.30517912       0.25905360       0.10021954
Fe      12.00475746      10.79387800       9.62734576       2.56700000      -0.09866673       0.07942095       0.01039158
Fe      15.31958800       7.77594562       7.12146415       2.76400000      -0.41564493      -0.11445437      -0.10392714
Fe       7.67652964      10.40575929      12.51721720       2.41700000       0.25080856       0.10761203      -0.01801402
Fe      15.91458980      13.16828384      10.84030824       2.24100000      -0.61254999      -0.32188234       0.45202382
Fe      11.26870224      12.15290511       7.17265042       2.41100000       0.54061507      -0.14018764      -0.14978232
Fe      19.83361602      10.54605217      11.43677549       2.92600000       0.18583140       0.22679803      -0.15904840
Fe      16.42712200       9.25915937      17.25898523       2.80900000       0.14319098      -0.08026700       0.16438842
Fe      11.32958826      14.62798627       6.54691357       2.50200000       0.07794263      -0.01536755       0.26882041
Fe      12.24508541      16.07343017      15.67252981       2.07100000      -0.14356153       0.23444578       0.54141971
Fe      14.37046533      16.14609146      16.87217987       2.66000000      -0.20335441      -0.10621065       0.45681675
Fe      12.14159088       8.14328572      16.90998605       2.79200000      -0.11709932      -0.33707259       0.23841309
Fe      19.90035960      15.54293079      12.35546051       2.86400000       0.23580526      -0.13919866      -0.38902586
Fe      12.07125531       8.23921305       9.15020129       2.07100000      -0.45608795       0.03737586      -0.55595984
Fe      15.49993461      11.68762344       7.13071499       2.33200000      -0.16269237      -0.29697308      -0.04561730
Fe       5.59441220      13.89473330      13.42621454       2.66800000      -0.11558667       0.12447498       0.40045883
Fe      10.82396551      11.48517930      15.48838169       2.38800000      -0.19310803      -0.52143733      -1.00308558
190
Lattice="23.74236548 0.0 0.0 0.0 25.06370688000001 0.0 0.0 0.0 24.64305505" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="28.744268193598344 0.797897453041133 1.540294315817636 0.797897453041133 15.432479979274298 -2.9209373905372598 1.540294315817636 -2.9209373905372598 10.21986784804314" energy=-1417.81624029 stress="-0.0006446127765141835 -1.7893476679047545e-05 -3.4542309057266204e-05 -1.7893476679047545e-05 -0.00034608547697015553 6.550431371767025e-05 -3.4542309057266204e-05 6.550431371767025e-05 -0.00022918855838543518" free_energy=-1418.34835832 "energy_our GAP"=-1425.262967176929 "binding_energy_our GAP"=-4.0206127996388314 "energy_GAP Dragoni"=-657421.7173577951 "binding_energy_GAP Dragoni"=0.6724439157928828 "energy_EAM Mendelev"=-674.3604728823768 "binding_energy_EAM Mendelev"=-3.5492656467493515 energy_Finnis-Sinclair=-696.303314303395 binding_energy_Finnis-Sinclair=-3.6647542858073425 pbc="T T T"
Fe       6.88618488       8.45759310      13.51714456       2.84100000      -0.28590263      -0.23651022       0.22270468
Fe       9.17794444      14.65387742      14.04610415       1.86000000       0.53298315       0.40125893      -0.04212406
Fe       8.87229017       7.58894936      15.88633535       2.67800000       0.12753659      -0.40482604      -0.04747441
Fe       8.95375961      15.62029490      18.61577631       2.98300000      -0.16937741      -0.03105787       0.02036701
Fe      15.42951513      16.81786932      10.97927449       2.22200000       0.68902689      -0.09548968      -0.30142304
Fe      14.37766767      14.50165916      10.33830179       2.36900000      -0.14755368       0.15380017       0.52584446
Fe       8.74497522       9.62093660      14.48797677       2.42600000      -0.39613524       0.03148997      -0.13364280
Fe      10.19144855      10.08650707      10.38167621       0.41500000      -0.30339294      -0.20751272       0.54994748
Fe      10.18641257      10.71231899      12.94670030       1.98800000       0.07115080       0.17864537       0.00317568
Fe      11.52318713       5.51125528       8.44299826       2.79700000       0.11506437      -0.04549529      -0.22977047
Fe       7.94754541      10.57846255       9.75768107       2.32900000      -0.10763464       0.03317219       0.06955666
Fe       5.43005099      10.99448868      10.74570338       2.82500000      -0.08546395       0.03840606       0.12151349
Fe      14.41571390      17.37694648      15.98656362       2.38100000       0.11193862       0.24154018      -0.06151958
Fe      13.54309326      16.62642332       9.50108847       2.17300000      -0.09542340       0.28590586       0.32357767
Fe      16.95085315      10.58250399       9.21486487       2.74700000       0.20393212      -0.01612230      -0.01860502
Fe       6.91349629      12.78934263      11.03540417       2.27500000      -0.05652440      -0.28822128      -0.10088909
Fe      10.33854906      11.84141487      17.52516763       2.11100000      -0.18096437      -0.05528051       0.30765804
Fe       5.38147686      14.76355414      14.11126210       2.82900000      -0.38492684       0.26016213       0.19276751
Fe       9.77862251      16.30774991      10.57868678       2.21800000       0.08773031      -0.01653519      -0.23037149
Fe      15.25378134      14.92056280      12.78885213       2.61400000       0.02752940      -0.07636338       0.02297413
Fe      14.24015096      17.10931994      18.48695595       2.81700000       0.16561466      -0.03708308       0.17040752
Fe      12.36727708      18.09307245      13.02578582       2.38300000      -0.17325686       0.14647356      -0.05205058
Fe      11.47045426       7.57479738       6.89858061       2.79100000      -0.20717601      -0.16403190      -0.11368863
Fe       7.24422113      10.67037825      12.37406505       2.27400000       0.26725006      -0.06037540      -0.28459345
Fe      10.84806635      13.11843390      13.38446380       2.45400000       0.12865047      -0.39178888      -0.25115079
Fe      14.27575119      12.59952564      12.49571176       1.99700000       0.20735193       0.04023806       0.05829885
Fe      15.48135804       8.84914177       8.13539739       2.78900000       0.20529100      -0.35174553      -0.11025337
Fe      11.75676724      14.71166168      10.10055308       2.67200000       0.27277070       0.29050397      -0.23183636
Fe      15.82712890       9.23518201      10.93023616       2.55300000       0.10415529       0.34274560       0.05795665
Fe      15.49163903      15.35206969      15.27319508       2.35400000      -0.12550427       0.11150255      -0.31699252
Fe      11.07339266      11.20321855      15.10674051       2.37800000       0.09977954      -0.12695117       0.28187441
Fe       8.91232328       7.04859925      13.59105936       2.56800000       0.08177176      -0.16933772       0.19586947
Fe       7.21393702      13.49760493      15.23481718       2.45100000      -0.17251162       0.38043262       0.39670122
Fe      16.95846141      13.07666867      12.46791480       2.27100000       0.00725964      -0.19913172      -0.13187717
Fe      16.17123230      11.44828906       7.05502974       2.84600000       0.12219668      -0.15018422      -0.24633902
Fe       9.24135802       7.21225009       7.63156335       2.75600000       0.08918267      -0.07781266      -0.01441291
Fe      13.10995390       9.99995165      19.48148203       2.87900000       0.12462824      -0.01895390       0.26178959
Fe      16.28350901      10.66396595      18.65093746       2.88100000       0.29331825      -0.14147018       0.02956101
Fe       9.89228511      18.37904376      12.14017745       2.60400000       0.13390268      -0.35616589       0.19359221
Fe       8.05702345      13.01818484       9.00252592       2.32500000      -0.41069080       0.08349076      -0.04400155
Fe      13.04148171       9.07911346       7.82156915       2.23400000      -0.59662448      -0.71874310      -0.09410245
Fe       9.75823137      17.23456411      14.63475576       2.45200000      -0.16399599      -0.01943715       0.24642234
Fe       8.95868734       8.26267519       9.73721780       2.15500000      -0.35460551      -0.04827341      -0.09255542
Fe      14.96368528       6.86272209      12.07789917       2.66000000       0.13960698       0.16562306       0.01069748
Fe      13.69436206      14.23717979      18.70976089       2.76100000      -0.02836974       0.12330753       0.43790066
Fe       6.49355651      14.97321878      16.88652251       3.02000000       0.38731681      -0.15795063      -0.21554571
Fe      10.04010475      13.25590294      15.74736052       1.87600000      -0.65058987       0.19163209      -0.54145434
Fe      15.56546025       6.75087952      14.47868948       2.85100000       0.04115167       0.00993727       0.07862521
Fe      12.43001858      18.26976888      17.47482002       2.66300000       0.26517176      -0.18408969       0.45115734
Fe      13.99355768       8.86490819      13.09381601       2.57800000      -0.15491899       0.21174341      -0.37598792
Fe      17.13633453      13.80782489      16.31785694       2.69300000       0.14594745      -0.17213882       0.31756151
Fe      12.30929847      10.63440001      17.23309702       2.33000000       0.33519784       0.05822959       0.25833360
Fe      17.51299862      16.85011132       9.80011345       2.96200000       0.02151058       0.01160278       0.09057810
Fe       9.70974637      15.83169621       6.72412707       2.75500000      -0.14149427      -0.06832993      -0.61718637
Fe      12.61858868      18.79350874       8.90367398       2.88300000       0.06982358       0.32240745      -0.11385440
Fe      10.17744177       9.48633191      16.58387983       2.49900000       0.38686207       0.07038761      -0.30863647
Fe      17.61630629      14.70366229      14.10491588       2.74900000       0.10194501       0.46525878      -0.14529716
Fe      18.17318196      11.63589080      16.98967801       2.94500000       0.05570537      -0.22644228       0.11831932
Fe      13.77726479      17.24405501       7.27970812       2.82100000       0.13546532      -0.06043548      -0.20633653
Fe      16.87995512      17.22697046      14.60530644       2.79600000      -0.01385969      -0.32784051      -0.04287447
Fe       8.42080065      10.66065498      18.34854421       2.73900000      -0.07188922      -0.05221152       0.30285787
Fe      11.71682857      17.40365233      10.72632017       2.08300000       0.29878790       0.38661194       0.31371312
Fe      13.73936429       8.37616099      10.18501903       2.50600000      -0.09205195       0.24417486       0.01918069
Fe      15.83207785      13.13655483       8.76882672       2.44800000      -0.03983704       0.02606756      -0.18308311
Fe       7.36259039      15.04101942       7.90532405       2.79700000      -0.39681396       0.24924286      -0.11029811
Fe       6.51195477      11.83629761      17.18363433       2.85500000      -0.32677539      -0.27232241      -0.03624806
Fe      15.65487504      15.40177036      17.65577307       2.60300000      -0.24566413      -0.08056652       0.06842957
Fe       9.12277193      11.87580994      11.32227069       1.29800000      -0.07862098      -0.39916583      -0.32085611
Fe      12.64756755      10.95862200      13.39409598       2.39500000      -0.13358565      -0.07568355      -0.10932443
Fe      12.03910011      15.91719285       6.08220453       2.74700000       0.02556683       0.34911309      -0.15800492
Fe      10.35964200      11.67577938       6.14071644       2.53200000      -0.54431648      -0.10647898       0.10950303
Fe      13.06468956      19.48370980      15.35989743       2.65900000       0.08754389      -0.02257703       0.07891302
Fe       8.87127498      15.24335119      16.29901553       2.15200000      -0.22636633       0.46525349       0.44082845
Fe      14.49791873      10.76863306       8.89926255       2.44900000      -0.05380195       0.15825164       0.11551344
Fe       7.19206377       6.76325752       9.11062790       2.85200000      -0.22155297       0.03063962      -0.03925633
Fe      17.53714596       9.89698071      14.80921923       2.77000000       0.33564601       0.07322430      -0.08826027
Fe       7.29485076      14.39402679      12.75838270       2.29800000      -0.15812323      -0.06049101       0.34352484
Fe      11.73665872      19.75294048      11.28064623       2.89400000      -0.17552196       0.49898295       0.00605622
Fe       5.63443080      12.47944634      13.09106300       2.70500000       0.23746430      -0.05944062       0.28134259
Fe       8.44406546      12.31268955      13.61284574       2.45200000       0.26558317      -0.28010808      -0.02995509
Fe       8.56491361      16.96307342       8.59463929       2.62800000      -0.20381437       0.15413591      -0.11549175
Fe      13.64362879       6.83391186       8.15714758       2.77900000       0.24250213      -0.04300382      -0.31121891
Fe      11.65734806      11.97570726      11.30725881       2.54500000      -0.26698542       0.09308262       0.11191504
Fe       8.62933955      16.38994554      12.64556807       2.18100000      -0.52987985      -0.08320530      -0.66547042
Fe      10.71644163      10.11995741      19.14269465       2.72000000      -0.22161863       0.10471221       0.18841717
Fe       7.79090460       6.77226025      11.44095043       2.63200000      -0.25922206      -0.14235728       0.09272831
Fe      13.05195195      15.48085044      16.76902679       2.59400000       0.01198070       0.19380536      -0.12863568
Fe       7.55159380      15.24979547      10.40614925       2.49300000       0.42541161      -0.38420021       0.06329004
Fe      14.66564881      13.41560436      16.59555468       2.30900000      -0.07055913       0.48794808      -0.40040362
Fe      11.27628576       7.15331113      15.95451279       2.81000000      -0.05305700      -0.17925413       0.19306866
Fe      13.36982527      16.22867658      11.83369034       1.87100000      -0.15637611       0.17310211       0.01955575
Fe      10.13302460      18.58865582       9.48068871       2.85100000      -0.16829256       0.40690269       0.29315231
Fe      14.47646641       9.43975923      17.52693674       2.55800000      -0.24410997       0.22617836      -0.37885943
Fe       9.34083698       9.08778044       6.00105220       2.85200000      -0.17170243       0.16886736      -0.09231988
Fe      11.07511140       5.92097179      13.54490567       2.72300000       0.03928515      -0.11839561       0.10593024
Fe       9.70272600      14.72850285       8.80426249       2.37800000      -0.33115683      -0.17743361       0.52979013
Fe      11.73351870       9.28891630      11.76644216       1.83000000       0.28197895       0.39446182      -0.26991775
Fe      17.29179179      16.36445764      12.35701652       2.70500000       0.12794969      -0.04720874       0.01003455
Fe      13.24421457       5.06612438      12.70212246       2.88500000       0.27343010      -0.26128692       0.02884972
Fe      17.96216876      12.61249556      10.07473032       2.78800000       0.23830658      -0.14757168       0.31007913
Fe      12.03506341      17.38333640      15.26238208       2.21200000       0.34912327       0.22220532      -0.14078168
Fe      12.12620049      11.34610579       7.61035425       2.22000000       0.57764451      -0.22152124      -0.10121223
Fe       9.31769846       5.00000000      12.04830472       2.84900000      -0.22582451      -0.09307290       0.07341269
Fe      14.01887833      12.62627590       7.26056405       2.32100000      -0.04342201       0.00584157      -0.23204689
Fe      13.92246793       7.29654975      16.62519312       2.87300000       0.11243054      -0.46517233      -0.00029221
Fe      13.71713377      20.06370688      13.14117217       2.88500000       0.21661556      -0.19806487      -0.28202764
Fe      14.18288652      11.80956299      18.23214203       2.38200000      -0.31018581      -0.18113170      -0.25773566
Fe      10.39280401      19.01837275      16.23627068       2.84800000       0.17823861       0.03391981      -0.21458999
Fe      12.10021943      16.10844131      19.00199400       2.84200000      -0.14549237      -0.03574947       0.09975207
Fe       9.59440888       8.07477606      18.23922983       2.87200000      -0.15704991      -0.01119117       0.09362535
Fe      12.18189474      10.27265567       9.59905798       1.56000000      -0.16893647       0.17506935       0.38507060
Fe      10.95792713       8.50482839      13.94199278       2.60800000      -0.01249204      -0.22340182      -0.25515084
Fe      13.81602909      10.56652440      11.29842709       2.16800000      -0.13349513       0.45327588       0.18595120
Fe      12.33316991      13.02794257      16.79352928       2.36300000       0.57469760      -0.48880201      -0.41158462
Fe       5.62525625      13.92879206       9.31599189       2.83500000       0.28590965       0.22102916      -0.12424145
Fe       9.57926382      14.00463864      11.37939101       2.42800000       0.07252347       0.83514316       0.18621586
Fe      11.72564445       9.74775364       5.74778351       2.74400000      -0.01238240      -0.36618206      -0.15592745
Fe      12.72500028       9.06869275      15.42815435       2.50600000      -0.24367379       0.25675936       0.66537295
Fe      15.63558964      10.78690605      13.42614894       2.60900000       0.44003335       0.09988377      -0.22225569
Fe      18.74236548      14.36503002      11.63968044       2.95000000      -0.14173784       0.28475267       0.00727194
Fe       8.27860558      13.31627550      17.76241037       2.58600000       0.28651498       0.17998230      -0.25155666
Fe      12.66696119      14.05427819      12.19639689       2.10700000      -0.65685527       0.10356140      -0.01951834
Fe      15.23275808       8.95399221      15.21835906       2.40600000       0.13533562       0.05075824       0.23328214
Fe       7.35548513       8.99151704       8.11939060       2.84400000       0.29143813       0.15212422      -0.37907153
Fe      15.68371949      11.91091700      10.79271643       2.27500000       0.19597146       0.00339997       0.08691499
Fe       7.86279589      17.82021957      10.76133655       2.77800000      -0.33086685       0.36390840       0.01310375
Fe       6.18544102      11.61212393       8.54525430       2.83000000       0.07362895      -0.00943048      -0.06858096
Fe      16.50389378      17.55746940      17.00242795       2.89800000      -0.36522177       0.42786294      -0.11968580
Fe      15.91073731      14.11865346       6.66232816       2.83600000      -0.00767194       0.10225807      -0.27144364
Fe      16.57752292       8.46163205      13.08548778       2.77800000       0.18918557       0.01194945      -0.22105357
Fe      11.43656110       5.22169695      10.97046052       2.62700000       0.03057419      -0.00167428       0.02928310
Fe      11.43449322       7.59537800       9.44268975       2.66700000       0.20014315       0.67660961       0.15018568
Fe       5.10668786      10.03298275      12.98618806       2.85700000      -0.39229439      -0.26357982       0.00940970
Fe       9.07574605      13.53566198       6.79166584       2.64600000      -0.21831393      -0.44572590       0.00743490
Fe      16.20815016      13.07074454      18.41554472       2.83600000       0.54629840      -0.07124084       0.16095025
Fe      10.63688690      16.72028246      17.16776592       2.44800000       0.05076918      -0.22792011       0.11529157
Fe      13.92576783      18.76965731      11.04277972       2.64000000       0.10825369      -0.63850573       0.31660524
Fe      15.00100426      12.31456585       5.00000000       2.92000000       0.26541466       0.16255274       0.14385921
Fe      15.74633542      15.88612225       8.49245918       2.59500000      -0.02316224      -0.16839146       0.10283998
Fe      13.06064048      13.45397691      14.58134220       2.55000000       0.09374018      -0.11419436      -0.09658225
Fe      11.04182842      15.93119453      12.76647072       2.63400000       0.13644553      -0.40208055      -0.18322747
Fe      14.79468993      17.58503931      13.42400160       2.55800000       0.44490420       0.45184357      -0.04758643
Fe      17.83555278      14.54342616       8.50181247       2.92600000      -0.17839285       0.07956870       0.07824688
Fe       8.37983902      17.49761663      16.60240794       2.87700000      -0.43279101       0.09542475      -0.06739806
Fe      13.61591626       5.82278165      10.23621039       2.69200000      -0.11247082      -0.26282789      -0.06087885
Fe       8.80717553       9.00146840      12.05579523       2.25100000       0.20851228       0.30136226      -0.12638308
Fe      13.33327564      15.77232948      14.14609824       2.24300000      -0.03328687      -0.05425568       0.08590276
Fe      15.57646320      19.28184523      15.02877478       2.85800000      -0.17354300      -0.13299761      -0.11960793
Fe      13.92351955      11.20958964      15.37758818       2.53800000      -0.47830016       0.17805064       0.02072526
Fe      13.68271498      14.31754531       5.56907361       2.75300000      -0.25608022       0.12821685      -0.44314309
Fe      14.58640147      19.36615165      17.34732064       2.89300000       0.30782295      -0.08837982      -0.19519173
Fe      16.28760160      18.80238393      12.01861164       2.98200000      -0.29778892      -0.37661035       0.22245895
Fe      10.25870923       9.64303608       7.98308399       2.51800000       0.09683623       0.09527519       0.36063651
Fe      17.85782503      12.21479394      14.50489153       2.73800000       0.18536798      -0.26680863       0.07385236
Fe      10.83421486      14.28288555      18.01846365       2.53900000      -0.50375251       0.62286637       0.19442735
Fe      12.01022948      12.39235302      19.22036801       2.76400000       0.11895232      -0.26400378       0.09458637
Fe      12.58613093      12.18790655       5.31980511       2.66400000      -0.16589948      -0.08017767      -0.20954868
Fe      13.26157112       6.90852805      14.33053061       2.42600000      -0.28635775       0.02070546      -0.06918534
Fe       8.34458614      11.15088731       7.32051331       2.70200000       0.02728949      -0.00140623       0.01490519
Fe      16.07853742      11.30788957      16.28876633       2.45000000      -0.24038539       0.11248340      -0.21345350
Fe       7.19898686      16.22923652      14.71085091       2.70400000       0.46666517      -0.12924736      -0.24596728
Fe      17.58719937      10.77186798      11.95113993       2.92800000       0.01704529      -0.19208346       0.01417024
Fe      11.19910240      15.16720369      15.22502924       2.28000000      -0.05105764      -0.46966743       0.36558231
Fe      12.55358723       7.20517055      11.99364682       2.15200000      -0.05520492      -0.36265149       0.10046402
Fe      13.09618588      12.68786853       9.56992692       2.45400000       0.22494999      -0.14273530      -0.18775759
Fe       6.29430570      16.63669373      12.31982157       2.81200000      -0.32030396       0.29454503      -0.15604196
Fe      14.11895544      10.38510793       6.20305397       2.73500000       0.35138466       0.03597178       0.03447029
Fe       6.47029913      10.83083039      14.83822114       2.60700000       0.22296929       0.28031920      -0.28495049
Fe      11.57302123      13.81812053       7.38889051       2.65300000       0.05769209      -0.11182838       0.17052424
Fe       5.22427503      14.62603571      11.59629041       2.79300000      -0.17016485      -0.00426940      -0.23360027
Fe       8.55364537      11.49201941      15.98447340       2.29600000       0.08463565      -0.32253915       0.05225962
Fe       8.05290645      18.54970236      13.84744936       2.99600000      -0.07499151      -0.16327457      -0.10241813
Fe      11.00651753      19.65867027      13.99293470       2.82000000      -0.38672411       0.11329222      -0.07571204
Fe      13.63911067      14.86973372       7.92723887       2.44400000       0.02826770       0.02245592       0.22537073
Fe      15.70675119       7.04046521       9.73897910       2.88400000       0.18659673      -0.07267206       0.05751361
Fe      11.31301615      16.61945357       8.32956802       2.66200000       0.17193512      -0.30255982       0.08822352
Fe       5.00000000      12.67132935      15.43000932       2.86500000      -0.17772341       0.05022413       0.09328479
Fe       7.47130438       9.37246311      16.61293957       2.80500000      -0.24906201      -0.08093932       0.06406790
Fe      15.60248776      13.02128867      14.48557148       2.26500000      -0.16825758       0.27317307      -0.21696154
Fe      10.85591904      13.97391800       5.11437122       2.88000000       0.09636850       0.22270614      -0.05405540
Fe      15.28780042      18.27762508       9.01090382       2.94300000       0.07572768       0.30218289      -0.05853312
Fe       5.96030537      16.63265726       9.63275268       2.95000000       0.03295342      -0.28616373       0.13207057
Fe      16.64968517      14.69351801      10.56574063       2.32900000       0.87449251      -0.21246994       0.39801495
Fe      10.31902737      12.21526115       9.02231256       2.68100000       0.27738453      -0.07305053      -0.08087058
Fe      16.85458035       9.04304781      16.93950107       2.91300000       0.06826244      -0.10169795       0.28383402
Fe      12.09020656       8.34659753      17.94099112       2.66500000       0.13238887      -0.24358793      -0.22496280
Fe       6.62170730       8.76424344      10.83177771       2.80500000      -0.39653318       0.05734412      -0.09440938
Fe      10.23808887       7.24739517      11.57429256       2.33600000       0.17553035      -0.00672421       0.19379957
Fe       9.53998698      12.54110719      19.64305505       2.94800000       0.07147880       0.12165586       0.06507271
Fe       9.40747512       5.82318171       9.64879601       2.67400000      -0.01775783      -0.08941795       0.13893020
191
Lattice="24.5816203 0.0 0.0 0.0 24.905546809999993 0.0 0.0 0.0 25.741072110000005" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="13.252145826731214 -0.2922899387419993 1.0241549294999053 -0.2922899387419993 13.666922817525705 3.2806172709521126 1.0241549294999053 3.2806172709521126 22.134617496072394" energy=-1426.92446981 stress="-0.0003011403010980698 6.6419643513999275e-06 -2.327278373428129e-05 6.6419643513999275e-06 -0.00031056564771963 -7.454838527125761e-05 -2.327278373428129e-05 -7.454838527125761e-05 -0.0005029846082747184" free_energy=-1427.42332639 "energy_our GAP"=-1433.279615020581 "binding_energy_our GAP"=-4.023310515899978 "energy_GAP Dragoni"=-660882.3723279826 "binding_energy_GAP Dragoni"=0.6696131916864942 "energy_EAM Mendelev"=-679.0108856312987 "binding_energy_EAM Mendelev"=-3.5550308148235534 energy_Finnis-Sinclair=-702.1221363805126 binding_energy_Finnis-Sinclair=-3.676032127646663 pbc="T T T"
Fe       9.45779619      16.52754422      17.99606358       2.99700000       0.23577521       0.03672856      -0.08147733
Fe      10.59329075      19.39766874      10.52334843       2.86900000      -0.45941444       0.12447140      -0.14597030
Fe      12.58097874      14.94240349      10.23862430       2.30200000       0.63816700       1.17759890       1.04586101
Fe      10.68374494      12.87694479       5.00000000       2.90400000      -0.19200941       0.03136997      -0.06878077
Fe      15.38584375      12.59180125      11.92203721       2.52100000       0.17697972      -0.14974383       0.08259029
Fe      13.84196344       6.54119135       9.60022679       2.85700000      -0.11555061      -0.48923536      -0.12780074
Fe       8.34428474      17.80243180      15.23814027       2.97100000       0.23783135      -0.11433759      -0.09484198
Fe      12.24900345      18.64499013       8.46226562       2.91000000       0.08713754       0.16984412       0.06064787
Fe      17.85195666      16.61759746      10.16798024       2.77900000      -0.24960094      -0.04490964       0.22782947
Fe      11.03540698      14.96923041      17.12944636       2.24100000      -0.30873931       0.50920215       0.39028476
Fe      11.40841273      13.17489551      18.46135982       2.47200000       0.43629058      -0.47734170       0.21439585
Fe       8.01610676       9.21323726      15.17240653       2.70700000       0.01882347      -0.11529084      -0.27382290
Fe      16.32868719      11.17866300      15.47947774       2.25700000       0.10511425      -0.26712804       0.31011268
Fe       7.20304267       9.75389916       8.62131272       2.84700000      -0.08396342      -0.50075972       0.12201699
Fe       9.36228329      16.41025822       7.13190275       2.75300000      -0.65134364      -0.27904785       0.04641441
Fe      15.18356179      10.51588556      13.56568315       2.23200000       0.02843231       0.43059974      -0.21531109
Fe       9.59451086       8.04560985       8.33098247       2.97700000       0.17226752       0.21176839      -0.14703198
Fe      15.48172699      17.68203394      11.17385096       2.49900000       0.21784209      -0.20021972       0.19785451
Fe       9.76450142      11.48860675      18.41018468       2.79400000      -0.23745888      -0.03200305       0.29688542
Fe      12.74802109       7.72529251       7.57754081       2.94400000      -0.04466691       0.10707148      -0.15743357
Fe      14.63278958      18.14477891      17.50829925       2.80600000       0.21881224       0.27256664       0.28303378
Fe      11.15556189      12.91049314      13.42807206       2.23300000       0.11220436       0.28498228       0.53753798
Fe      12.41988719      13.98575726       6.13973162       2.26100000      -0.08113681       0.18628209       0.26781760
Fe      10.28534474       8.73059727      14.29610374       2.61900000       0.01417650       0.34943809       0.01903730
Fe      14.58587548      10.03658940      19.76634794       2.86600000       0.18360082      -0.19632064      -0.15489983
Fe      11.74746054      16.27923582       7.75185814       2.69000000       0.09109587      -0.26561142       0.19573643
Fe      12.44130306      16.93251963      14.27555630       2.41400000       0.02501117      -0.48535843      -0.39524520
Fe      13.85214801       8.95280981       9.27110749       2.34300000      -0.05272256      -0.33259425      -0.46648128
Fe      15.37699342      14.18142833      19.21183643       2.63700000       0.13388300      -0.04995712       0.16511761
Fe      13.85082656      14.91069318       7.90614125       2.51700000       0.10602169       0.12750084       0.06323508
Fe      19.06188661      14.75823726      11.58479384       2.88600000      -0.02798854       0.12567337       0.18147133
Fe      14.45555447       5.95538226      11.98806854       2.74500000      -0.02392514      -0.26476421       0.20685611
Fe      14.84893471      13.82382883       5.69513197       2.77700000       0.16654024       0.06948554      -0.22701983
Fe      18.51953680      12.89047811       8.92702154       2.81400000       0.28399842      -0.01491585      -0.25122509
Fe      11.59668721       7.56060139       9.80741433       2.52900000      -0.12669276       0.24406122       0.00166263
Fe      13.72950516      12.52150963       7.41676301       2.15000000      -0.03993344      -0.01643213      -0.19585248
Fe       7.48053624      13.56630382      10.37924582       2.51000000      -0.02560978      -0.16075272       0.06245125
Fe      14.80983951       5.97644972      14.38935554       2.75300000       0.04620780       0.30072839       0.03900130
Fe       7.72521596      16.30364428       9.61412653       2.73400000      -0.09084052       0.07012532      -0.02052530
Fe       7.68275528      13.36540865      15.16973732       2.65100000      -0.02682699       0.20475503       0.55684941
Fe       7.35113364      15.80160629      14.03982916       2.74400000      -0.34359889      -0.02448969       0.32493941
Fe       9.34011038      14.29895543      13.81702701       2.20200000      -0.10233979      -0.80181360       0.25981736
Fe      19.05009944      15.24386169      14.15808178       2.76500000       0.20506241      -0.06023350       0.10475507
Fe      13.58667725       6.89044995      16.27597680       2.67700000       0.03385245       0.01130297       0.13321065
Fe       9.56376235       6.68558127      10.90123361       2.87600000       0.17105334       0.02644669      -0.33071366
Fe      17.19221640      11.84854235      13.46380073       2.22000000       0.22086143       0.07416957       0.23167248
Fe      17.52980058      13.57629620      15.45191395       2.55100000      -1.03845931      -0.12346207      -0.31627073
Fe       6.15388083      15.47862446      11.32249699       2.77900000      -0.12991829       0.26961139      -0.07180865
Fe      18.33552346      15.90796293      16.48971003       2.74700000      -0.00292750      -0.14380707       0.24922123
Fe      12.60762000      12.70717318      11.23893287       2.51600000      -0.22663750      -0.02431247      -0.15363813
Fe      14.39947443      13.19883161       9.71739984       2.44500000       0.48146160       0.08568470      -0.13312830
Fe      11.48639344       9.56509911       8.47606686       2.27800000      -0.66035114      -0.84970777      -0.42002539
Fe      19.33492997      12.90916054      13.67924074       2.77800000       0.25623420       0.51799995      -0.16977363
Fe      13.48668890      14.33279241      17.66080805       2.41400000      -0.20900905       0.25737392      -0.34917516
Fe      12.63024608       5.00000000      13.71113303       2.89600000      -0.18015652      -0.18810738       0.05679749
Fe       9.89207788      10.12580457      16.41148503       2.20100000       0.09073235       0.54217197      -0.10195946
Fe      12.82115457      18.81799715      15.90402277       2.74900000      -0.45795097       0.09686407      -0.07633240
Fe      16.53792579      11.89096097       9.89120429       2.38800000      -0.09382631      -0.62639245       0.32997677
Fe       8.88317205      12.33558596       6.47228733       2.71000000      -0.26774284      -0.16124948      -0.21688438
Fe      13.70861531      18.75682323      13.37024746       2.64200000       0.51046548       0.10343808      -0.09051051
Fe       8.66468256       6.88720152      14.86178633       2.82600000       0.17673785      -0.29669596       0.28410790
Fe      12.76203533      13.00841139      15.75620866       2.57600000      -0.07205231       0.52347966      -0.25721945
Fe       6.86221598      11.29550514      14.33110003       2.70000000      -0.19229728       0.07750922      -0.24632728
Fe      10.87238372       9.90189795       6.06146229       3.01300000       0.10804893      -0.07417413       0.31426043
Fe      16.06415758      13.35879634       7.91477855       2.43200000      -0.44203770       0.13590305       0.75049124
Fe      12.90174228      11.30376437       9.19954462       1.86600000       0.16390061      -0.12302949       0.03246403
Fe      15.96852705      15.65964644       6.78341759       2.76400000      -0.11332597       0.25137675      -0.18567642
Fe      10.33580985       6.21865583      13.24362418       2.66900000       0.11889941       0.02535934       0.16318630
Fe      16.69868502       9.45056666       9.41391314       2.51900000       0.00406532      -0.23897748      -0.15024039
Fe      11.62436879      10.95546738      14.79726021       2.25900000      -0.30893878       0.30590033      -0.03816499
Fe      10.21686834      12.86900446      16.16029067       2.62100000       0.06182300      -0.21024469      -0.67475977
Fe      13.18131969      16.71031836      11.94585011       2.26400000       0.24670965      -0.38498173      -0.24453314
Fe      16.77866035       6.44686154      12.91647021       2.81400000       0.24520971      -0.07122982      -0.10432762
Fe      15.25110237      19.90554681      11.90012561       2.91500000       0.03641639       0.08263120       0.04168523
Fe      10.74019995      10.82470650      12.40392737       2.35000000      -0.24536932       0.40675356       0.36282276
Fe       6.35012632       9.12421250      13.37166438       2.89600000      -0.12254604       0.19080385      -0.22881424
Fe      16.87417822      16.65611648      18.58856528       2.89800000       0.09350644       0.20555330       0.31458885
Fe      17.85850707      11.81670322      17.21436092       2.73700000       0.02150619       0.05430326       0.32164564
Fe      18.46827448      17.63786386      14.55193193       2.90500000       0.11272656      -0.00355372       0.00984766
Fe       9.54134597      17.10303639      11.19948425       2.21400000      -0.35952863       0.62315080       0.02042205
Fe      16.71399725      15.92191333      14.80798314       2.45000000      -0.31554375      -0.19153095       0.19601934
Fe      11.07122876      15.39462318      12.20730165       2.53400000       0.03564813       0.32047875       0.00669254
Fe      14.53248953      10.43161607      11.12891406       2.63400000      -0.23007736      -0.00018191      -0.31107193
Fe      17.45038753      13.42800105       6.20399532       2.95200000       0.04938771      -0.03635598       0.05100884
Fe       9.25339806      10.51191628       8.06610717       2.43400000       0.10405764      -0.04820634      -0.26585939
Fe       9.79569029       7.85779605      16.78451933       2.74000000      -0.14750429      -0.43445166      -0.08317721
Fe      17.50722320      16.51354664      12.57427465       2.46800000       0.16630907       0.20858014      -0.81528411
Fe       7.42765108      17.37996470      12.21869505       2.69000000      -0.19983264      -0.02980747       0.17444942
Fe      14.87468920      14.89721865      11.42579598       2.37700000       0.05245495       0.29168463      -0.55998791
Fe      14.70198108      19.32994658       9.36006175       2.87200000      -0.10845403      -0.02526572      -0.07526520
Fe      19.04719743      10.41832422      12.69733242       2.83900000       0.44396440      -0.13281398      -0.12250425
Fe      13.37544901      16.07581730       5.74047973       2.84000000       0.31889772       0.03609911      -0.08837236
Fe      15.65936088       7.77603055      10.62808790       2.63800000       0.51696170      -0.21473524       0.20986938
Fe      14.87011316       8.76029742      15.34368318       2.60000000      -0.30003554       0.16746366       0.21185355
Fe      11.00296632       8.25063657      12.14715715       2.42500000      -0.22408326      -0.04510301      -0.13026778
Fe      12.30525089      11.01149146      19.67388445       2.83200000      -0.05777419       0.32930375       0.25770325
Fe       9.91694737      15.25397938       9.51289805       2.63800000       0.18812536       0.04824631      -0.03036671
Fe      11.84904579      17.92438506      18.13436097       2.94500000       0.02020085      -0.06111968      -0.22158187
Fe      13.33920179      10.04371419       6.82458459       2.67700000      -0.07206857       0.07237182       0.23761329
Fe      18.31122549      12.43095552      11.43940903       2.43800000      -0.33197747       0.01760207       0.26590626
Fe      15.02677510      19.66835608      15.25341507       2.89700000       0.09131102       0.33886629       0.33099615
Fe       7.94382487      18.70010152      10.26684766       2.88100000       0.22766035       0.29109577       0.16302530
Fe      17.08072308      14.21385492      12.93795757       2.53300000      -0.07761838      -0.18506736       0.17046285
Fe      11.84516957      15.75310298      19.14193847       2.73500000      -0.12736081      -0.00713515       0.16497983
Fe      17.32896839       9.18539487      13.97297152       2.62500000      -0.25731071       0.10998837       0.02047574
Fe      17.51247773      14.17494625      18.01872972       2.79100000       0.09879283      -0.11846438      -0.26406412
Fe      16.65097230       7.25914389      15.27058976       2.78800000       0.15544791      -0.30591921       0.22219650
Fe      17.01078342      14.20395194      10.38876007       2.40300000       0.26691854       0.04443554       0.15492871
Fe       8.26212962      11.27038146      10.34138332       2.43800000       0.18769990      -0.06122788       0.21710767
Fe      14.19208401      16.28885194      18.98025839       2.71100000      -0.09274092       0.19264095       0.38744909
Fe      14.58492686      12.15730204      20.74107211       2.82000000      -0.13843518       0.17141467      -0.14072953
Fe      15.60791694      10.29040770      17.54922318       2.39900000       0.06548111       0.43151332       0.24110721
Fe      13.38772666       9.19623341      17.85812922       2.53500000       0.68169816       0.03208072       0.09413953
Fe      18.72356778      10.41780716      10.19076774       2.88000000       0.07514524       0.03352873      -0.26822298
Fe      17.36689496      11.19452220       7.67099840       2.79500000       0.34738447      -0.10570075      -0.20051575
Fe       8.52374691      15.12908215      11.86284846       2.36100000      -0.38919711       0.21576565      -0.38839527
Fe      13.10331197      13.84989653      20.03362792       2.74800000       0.10190812      -0.10738969       0.26525642
Fe      13.11676820      11.79933297       5.19272110       2.90200000      -0.20738758      -0.12565649      -0.16825807
Fe      18.76621754      11.05546161      15.12171542       2.74800000       0.32639360      -0.00420535       0.18638597
Fe       5.00000000      13.35228223      11.11777394       2.82200000       0.12240258      -0.12459069      -0.04262900
Fe      14.73179696      17.34343120      15.24596393       2.16900000      -0.14370269      -0.04370349       0.02389509
Fe      11.40329681      14.93665247      14.86594422       2.39000000       0.04955710       0.14163651      -0.36367529
Fe      17.87470181       8.20108048      11.68501345       2.83900000       0.14599077       0.30907364      -0.22213351
Fe      10.66412786      17.23871655      16.02368493       2.42800000      -0.04618337      -0.17514963       0.39317988
Fe      10.98894888       9.31899553      18.46524157       2.69400000      -0.23166203      -0.16257664       0.06948770
Fe      15.06390411      10.85775469       8.38518140       2.20200000       0.35146152       0.59700581      -0.10733012
Fe      17.85197870      15.08892431       8.24355629       2.72300000       0.05106931      -0.01250128      -0.62818372
Fe       6.60628897      13.76742531      12.97118483       2.59200000      -0.25709708      -0.04483422      -0.07622535
Fe      12.21630333       9.90260719      10.92000990       1.79100000      -0.48520951       0.03333589      -0.61098637
Fe       9.38220675      12.88942111       8.87290281       2.11900000       0.12780567      -0.14605713      -0.30815953
Fe      13.14133736      14.37513746      13.07056934       2.56500000       0.44302317       0.11665139       0.09536351
Fe      13.90952818      10.95607243      15.73811796       2.53400000       0.09160653       0.00471251      -0.21514509
Fe      15.49928050      11.46736964       6.05780426       2.86500000       0.09178402       0.10111442      -0.10917817
Fe      12.94159773       9.56627191      13.37217832       2.38900000      -0.05566365       0.16047040       0.19865385
Fe      16.76539961      17.93875292      16.31908907       2.76400000       0.39562927       0.22883229       0.12877674
Fe      10.67893432      11.32144332       9.95332080       2.02300000       0.17287615       0.69436302      -0.31913949
Fe       8.64157240      13.67100756      17.67948796       2.91400000       0.30913922       0.13971166       0.10468750
Fe       9.73740060      17.89405417       8.88116056       2.57200000      -0.01109488       0.05097084      -0.50364635
Fe      13.02779007      19.02858834      10.97030949       2.61300000       0.31685036       0.23136051      -0.04437995
Fe      12.79902999       7.30639731      13.80474610       2.50400000      -0.04164720      -0.29905042       0.08802111
Fe      13.36547910       8.00985634      11.49523383       2.22000000       0.25103550       0.01608914       0.04463868
Fe      17.53864238      18.69394503      11.55176744       2.91500000      -0.00149407       0.16697769      -0.14877779
Fe      16.32389257      12.01781591      19.11682192       2.73600000       0.21468869      -0.22098054      -0.00075003
Fe       6.93956581       9.27471035      10.96720057       2.77300000      -0.13375223      -0.22977080       0.00805018
Fe       9.28885659      11.42674824      14.50647688       2.38500000      -0.01699081      -0.17830016      -0.51112000
Fe      16.42712520      17.86504391       8.65097305       2.85500000       0.07442538      -0.37434946       0.23891949
Fe      15.38084156       8.60870983       7.50443016       2.99700000      -0.29460654       0.04375389       0.10695891
Fe      11.83546446      13.54249302       8.81320295       2.21300000      -0.05702799      -0.96576555      -0.39245369
Fe      13.76811841      17.03327836       9.63811145       2.24400000       0.28335100      -0.34733669      -0.61122097
Fe      16.34448990      18.45857439      13.67844996       2.58700000      -0.10287612      -0.48444801      -0.04287989
Fe       8.95033730      15.37089052      15.92115068       2.49900000       0.00829790       0.28128003      -0.03973257
Fe       5.65947299      11.42366700       9.77819511       2.81600000       0.27927453      -0.00173340      -0.13734836
Fe      11.31415092      11.80082677       7.19047204       2.47400000      -0.06517556       0.07657613       0.15494009
Fe      15.49413365       7.87810252      17.51090304       2.89200000       0.06013652       0.05929086       0.01368413
Fe       6.36772888      11.46709721      11.97193719       2.52800000      -0.32377608      -0.21873637       0.34056039
Fe       8.47675746      12.49557568      12.46445671       2.33000000       0.49885217      -0.30348378       0.67578630
Fe      12.07060683       5.93995389      11.56455525       2.70700000      -0.23252542      -0.32699811       0.07383315
Fe      11.53462792      17.12093778      10.17195662       2.12200000       0.14405594      -0.14125993       0.37445184
Fe      13.01083438      16.49767829      16.73836181       2.32700000      -0.10983182      -0.49867164       0.17384600
Fe      16.77646385      10.25398297      11.72156069       2.34100000       0.11132114      -0.10610859      -0.13782800
Fe      15.65832412      15.69482903       9.22852815       2.34800000      -0.04134014      -0.01193372      -0.30045069
Fe      14.10696646      14.99973096      15.19500935       2.34400000       0.01562009       0.31510887       0.47975910
Fe      10.69824042      18.97989531      14.51146917       2.80100000       0.16271806       0.46310514       0.17176376
Fe       9.67806989      16.77371398      13.68182060       2.51100000       0.04891696      -0.18791723       0.25234270
Fe       8.61252209      14.49381765       5.46969649       2.89500000       0.40472368       0.19180319      -0.03359829
Fe      11.87866335       7.18868049      17.91832086       2.88600000       0.15754914      -0.09862471      -0.25196841
Fe       9.43631634       9.12235510      10.40059247       2.60200000       0.02287601      -0.27413398      -0.00754132
Fe      12.09300934       8.84277673      15.93247127       2.60300000       0.11220838       0.08045489      -0.02688183
Fe       8.31809308       7.74925290      12.66318037       2.68000000       0.18687671      -0.09978620       0.03971367
Fe      11.26262524       6.42937478      15.49260571       2.74900000      -0.22915048       0.07879761       0.11655972
Fe      19.58162030      13.63753207      16.24370917       2.89600000       0.27428391      -0.02897448       0.08908083
Fe       7.92633178      11.45509607      16.65150936       2.82400000      -0.11029755       0.06059564       0.15381999
Fe      17.47073536       9.30760824      16.42210454       2.80500000       0.17373872      -0.43444678       0.28735921
Fe      15.28699559       8.18758906      12.94477869       2.43800000      -0.13576824       0.42416307       0.23376738
Fe      15.08513374      16.26343927      13.21700101       2.14900000      -0.83985175      -0.09494388       0.40434391
Fe       5.74869281      14.14671281       8.96227181       2.85000000      -0.13301188       0.17564204       0.05763387
Fe       8.49732423      10.03109216      12.69299161       2.44400000      -0.04643520       0.05819092      -0.01585790
Fe      15.66512118      15.67935912      17.05474572       2.48700000      -0.65907210      -0.53199160      -0.79979473
Fe       7.89817110      14.54628462       7.84260712       2.57800000       0.16005729      -0.37058796       0.11365378
Fe      10.31086607      14.17936889       7.18830445       2.17300000      -0.49825349       0.56081934      -0.28026251
Fe      14.31510113      17.40775464       7.44974931       2.65300000      -0.05131550       0.30503560       0.01561930
Fe      15.21642398      13.17033384      14.33869997       2.53700000       0.16820690      -0.20253452       0.08156041
Fe      10.19131644      13.37766146      11.14837771       2.44700000       0.32938089      -0.16181928      -0.37616677
Fe       7.17017905      12.17941172       8.17997994       2.63300000      -0.23899566      -0.05342823      -0.16176498
Fe      15.49482459      13.06427533      16.87348380       2.61400000      -0.03154334      -0.28402805      -0.31046644
Fe      13.91894292      12.00601083      18.31361255       2.46700000      -0.12658419       0.05731736      -0.03443781
Fe       9.07943780      19.10584285      12.55171827       2.87500000      -0.11344331       0.06711148       0.15783629
Fe      10.80647381      15.59791393       5.34707703       2.83700000       0.14596814      -0.00462443      -0.30135854
Fe      11.94107769      11.13845975      17.21219474       2.37400000      -0.34610268       0.00114577      -0.16885421
Fe      11.35857104      18.14518826      12.46203514       2.27800000      -0.04994626       0.12460415      -0.29970501
Fe      13.36009377      11.92590175      13.27513938       2.33900000      -0.62882575      -0.32259677       0.58717154
192
Lattice="24.230532459999996 0.0 0.0 0.0 24.0536199 0.0 0.0 0.0 25.025000879999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="25.95912565840796 0.7772551284444278 1.2606551387302343 0.7772551284444278 23.618192941560743 -0.7442253248238018 1.2606551387302343 -0.7442253248238018 24.939527619272237" energy=-1434.35637814 stress="-0.0005911094929890516 -1.769870414526523e-05 -2.87060985679813e-05 -1.769870414526523e-05 -0.0005378046332805408 1.6946589812578047e-05 -2.87060985679813e-05 1.6946589812578047e-05 -0.0005678924521727736" free_energy=-1434.89694808 "energy_our GAP"=-1441.704870880729 "binding_energy_our GAP"=-4.028108297702652 "energy_GAP Dragoni"=-664343.8220111809 "binding_energy_GAP Dragoni"=0.662672824024412 "energy_EAM Mendelev"=-682.8377801485856 "binding_energy_EAM Mendelev"=-3.5564467716072166 energy_Finnis-Sinclair=-705.6658486625572 binding_energy_Finnis-Sinclair=-3.675342961784152 pbc="T T T"
Fe      18.04623532      15.32953000      12.66083746       2.75300000      -0.02958388       0.07247213       0.08419214
Fe       5.85623715       8.59163863      15.64285476       2.81800000      -0.21742987      -0.24524921       0.12406323
Fe      10.66896551      12.69439971       8.90528141       2.55000000      -0.05034128       0.08060948      -0.16285553
Fe       8.04465377      12.60642607       9.14789708       2.11500000       0.60445104      -0.15411012      -0.29166569
Fe       8.99700335      16.35141082      14.48818651       2.39000000      -0.15104156       0.27895869      -0.00406026
Fe      12.91016990      18.81521426      12.44112984       2.78800000       0.17523116       0.34848292       0.17949215
Fe      17.26275339       8.10253304      11.33114782       2.68100000       0.16034033      -0.31601400       0.15652308
Fe      12.65637167      15.06768054       6.11570875       2.88800000      -0.06912816       0.21470227      -0.14635131
Fe      17.76199004      14.51674288      10.23672516       2.83400000      -0.09453229       0.29770975      -0.03138907
Fe       6.81639930      14.45288907      17.67841886       3.01100000       0.20232935       0.06020105      -0.23962178
Fe      11.26386020      14.00442069      17.52750857       2.52600000      -0.00166678       0.19780671       0.12462087
Fe       5.34914980      14.14281957      15.38662999       2.96100000      -0.05049915       0.13007499      -0.14713060
Fe       6.94799732      10.61021197       7.99677403       2.84200000       0.01595474      -0.16241889      -0.18471027
Fe      14.32824486       7.71727291      17.03971693       2.54000000       0.31514398       0.11951882       0.13137435
Fe      12.28386502      18.25865633      10.09464908       2.78700000       0.11710742       0.11255767      -0.13239969
Fe      13.13693026       7.22671727      14.77463889       2.45500000      -0.02356154       0.45069223       0.05946942
Fe      11.19118335      16.04174671      15.65825849       2.01700000      -0.32609978      -0.23166152       0.31678740
Fe       7.95771673      16.38414169       9.06642473       2.56300000      -0.06410863      -0.02978504      -0.25660940
Fe      17.07107296       9.57191355       9.41598429       2.74400000       0.49075843      -0.33623899       0.03474492
Fe      13.72936481       7.06873952       8.08313070       2.81000000       0.04132470      -0.30294060      -0.32254385
Fe       5.47589039       9.72691803      10.17954831       2.90300000      -0.51484832      -0.12936629      -0.21033143
Fe       8.69589475      14.16540672      12.86864284       2.58300000       0.20189509      -0.00330229       0.12600557
Fe      11.15830618       6.13034950       8.62563127       2.90100000       0.03602171      -0.45965325      -0.33218607
Fe      10.05348658      14.15352027      15.31187781       1.76000000       0.11808850       0.14137496      -0.51650293
Fe      13.15597269       9.38132816       8.62919139       2.04400000      -0.05078480      -0.13208241      -0.24494848
Fe       9.23729518       8.75414263      13.49868395       2.48300000      -0.47826511       0.25905350       0.10530937
Fe      17.44517617      14.81524663      16.54248352       2.73100000       0.16933123       0.32321471       0.09214183
Fe      17.15803013       6.77924627      13.28934899       2.80000000       0.13527680      -0.24276480      -0.07565654
Fe      14.67657380      10.57860487      17.53927118       2.49600000      -0.10508681      -0.06934851      -0.39233633
Fe       6.56331037      10.17505243      17.24862660       2.76400000      -0.31001829      -0.03060122      -0.03380195
Fe      10.73202105       7.81217403      19.20414311       2.85400000      -0.22587950      -0.22254998       0.06778271
Fe       7.69330968      14.49060271      15.40770646       2.24400000      -0.66958290       0.43317524      -0.23313892
Fe      11.05699491      14.43376882      11.16235700       2.27100000       0.05444298       0.06388152       0.03184915
Fe       6.67328720      12.85179141      13.75295634       2.27600000      -0.74016240       0.10303885       0.08560757
Fe      10.73255100      10.57904178      12.53204325       1.70000000       0.46962102       0.17738519      -0.20856114
Fe      14.75304077       8.18188268      10.28869046       2.43500000       0.12794412       0.08983879       0.12899422
Fe      12.77879043      13.06385419       7.39708488       2.17100000       0.48121915       0.17575797      -0.43706367
Fe      16.54715336      16.58759482      11.07365214       2.83400000      -0.09941566      -0.08574936       0.19284100
Fe      14.44531437      17.37848725       9.17233789       2.78500000       0.47002801       0.25444252       0.02304514
Fe      11.09906089      10.10514039      19.77268015       2.79100000      -0.16031944       0.26501354       0.59691503
Fe      13.34991448      19.05361990      14.78589768       2.83600000       0.13754116      -0.03568073      -0.00256623
Fe       9.10226397      11.95719741       7.17206870       2.30900000      -0.48428845      -0.02719175      -0.02499805
Fe       9.56714588      12.16167209      10.93052543       2.47300000      -0.30357102      -0.12656068       0.44142331
Fe      15.37958927       8.94031834      18.96636096       2.76400000       0.21780722      -0.49520681       0.45394423
Fe      16.03196005      10.97445998      19.94324144       2.82900000      -0.26747352       0.34493271      -0.03547334
Fe       7.01480910      15.72639336      11.18199734       2.63200000      -0.06238856       0.32495634       0.28358896
Fe      12.89271697      13.75157472       9.80753087       1.59600000      -0.12017343      -0.86285647      -0.14664458
Fe       9.37526951      16.48547704      12.11259877       2.54200000       0.08495803       0.16484630      -0.26020000
Fe      12.36314237      17.90177272      16.54213213       2.56500000       0.13145909       0.49407881      -0.41412221
Fe      15.83421119       7.09112292      15.22524755       2.60100000      -0.03878036      -0.21032579      -0.24121716
Fe       8.81131933       5.86420379       9.85188881       2.95100000       0.15732977      -0.13070735      -0.24904170
Fe       8.32981136       8.62166649      15.99193680       2.52000000      -0.11996268       0.08488379       0.09433166
Fe      13.25196683       8.91362399       6.33233520       2.80100000       0.16936425       0.14804306      -0.43816675
Fe      14.78740257       9.22515440      15.09881005       2.29400000      -0.84390775      -0.02524854       0.89628604
Fe      15.41063335       8.92883800       7.80471808       2.74900000       0.23412488      -0.32685572      -0.26035916
Fe      16.60925917      11.69333741      12.94385265       2.06300000      -0.25661578       0.01206748      -0.40107297
Fe      16.50948690      11.40803329       7.85936554       2.85300000       0.12954135      -0.03288649      -0.56939939
Fe      14.99250079       8.07824832      12.89889355       2.42600000       0.61032237       0.59254873       0.59548596
Fe      13.19257749       7.01654635      12.14722927       2.34800000      -0.80019928      -0.44840208      -0.45341948
Fe      19.23053246      14.18023108      14.49338137       2.90600000       0.04712168      -0.04827655       0.12155914
Fe      16.16409862       6.89692780       9.07299070       2.86700000      -0.01647594      -0.05691037      -0.03084228
Fe      14.79095368      17.36190756      16.15479871       2.80900000       0.32757354       0.07160833      -0.31581422
Fe      14.73178606      13.03066400      13.96739947       2.47800000       0.09463337      -0.13566885       0.19566698
Fe      13.25491349      16.51277599      14.17724144       2.68900000      -0.20988480       0.04741090      -0.01638632
Fe      16.37436743      11.17063764      15.30810948       2.43900000      -0.51091235       0.00926499      -0.04949960
Fe      10.48515803      18.68249902      11.70568187       2.76600000      -0.09978730       0.02146724      -0.05004848
Fe      15.18713070      17.89675809      13.67597785       2.83400000       0.10971986      -0.15338094       0.02691882
Fe       9.65201292      17.23328552       7.62237997       2.87400000       0.00001437      -0.22025345       0.02012795
Fe      12.03654124      12.84720669      19.65229379       2.81500000       0.00638830      -0.06880010       0.03445884
Fe      12.19186542      17.04379799       7.80477173       2.81100000       0.12278891       0.14313274      -0.26940189
Fe      16.68971892      13.87956101       8.15916978       2.65400000       0.36150257       0.38865486      -0.05689471
Fe      18.53490199      12.97038876      12.06076814       2.76800000       0.59025413       0.17249646       0.11827901
Fe      18.47854758      10.08680573      15.85855956       2.76900000       0.41994626      -0.11340647       0.02081015
Fe       9.00132095      14.54676410      10.31791185       2.40500000      -0.65156208       0.10929929      -0.51964978
Fe       7.19177812      17.56942378      12.77342211       2.81900000      -0.30678536      -0.11561406       0.26270531
Fe      14.74601695      12.72040544      18.98476947       2.61800000      -0.14597475       0.10706146      -0.00291069
Fe      13.76828712      11.43873997      15.53216919       2.33400000      -0.58940640       0.22641155      -0.31806453
Fe       8.65333801       7.02094202      11.92951667       2.65600000       0.42885592       0.16999341       0.02804942
Fe      19.15385788       8.85591663      13.27438797       2.90000000       0.06103578       0.09516246      -0.14718650
Fe      14.20540138      15.18802762       7.98328324       2.61000000      -0.11007272      -0.04572679      -0.06932067
Fe      10.00017733      11.80859355      18.61037577       2.52500000       0.13261241       0.02510451      -0.29194649
Fe      12.57333668      11.81509393      13.50974093       2.05400000       0.72671464      -0.23627098       0.04031242
Fe      12.41536207       9.27202803      13.78234118       2.62500000       0.05007460      -0.16027140      -0.16618202
Fe       5.61800368      12.14239814       9.53488763       2.86100000      -0.37777455      -0.02835983       0.18514768
Fe      14.65888714       5.68639861      13.63181497       2.71700000       0.34585262      -0.32335301      -0.06933315
Fe       6.73460391      13.08806329       7.19925884       2.75200000       0.00553223      -0.05485801      -0.13486423
Fe      11.40519533      10.79074256       7.17657357       2.61000000       0.01066917       0.17397897       0.18433868
Fe      13.77581370       5.48408116      16.01570716       2.87800000       0.01150537      -0.18255626       0.23891824
Fe      11.14360819      10.06543757       9.89344413       2.30600000       0.55200517       0.12182225       0.39789275
Fe      15.81701881      13.05318394      16.60524073       2.39000000      -0.40936142      -0.52560789      -0.15536137
Fe       8.72107163      10.92844127      16.70674070       2.26900000       0.15100520       0.08838688      -0.48067312
Fe      12.35810381       7.68526671       9.93301616       2.09200000      -0.19075881       0.02055981      -0.19069611
Fe       6.50748166      14.41735191       9.19440068       2.69100000      -0.10188153       0.57354867      -0.39327159
Fe       8.28606904      18.10289953      10.66796742       2.85100000       0.31243986       0.14462018       0.30768929
Fe       8.31225533      11.27364674      12.76047565       2.40000000       0.19030619       0.10030733      -0.44654962
Fe      10.20173609      15.61450399       6.07397934       2.76600000       0.00547264       0.04409640      -0.28583987
Fe       7.55916678      11.97825084      18.58070172       2.89700000      -0.19886896      -0.09715974       0.59751626
Fe      10.96550866      15.22633675      13.44988262       1.84700000       0.36240946       0.17401734       0.35575627
Fe      14.79700305      12.84635809       8.87614848       2.15100000      -0.01149308      -0.32512821      -0.27411306
Fe      14.94053811      10.58137860       9.57521325       2.16700000      -0.10100808       0.11113205      -0.33660370
Fe       5.07483087       9.30564917      13.47914345       2.87400000       0.08795078       0.02424806      -0.03815199
Fe      15.89535878       9.96014381      11.57874233       2.05500000      -0.25813961       0.41197528      -0.43877850
Fe      13.17077977      15.61037054      16.68687368       2.15400000       0.03458554      -0.13754081       0.14509730
Fe      15.59499761       6.18499536      11.41445921       2.69800000       0.23753960      -0.21438618      -0.02092022
Fe      15.36270265      15.53188771      13.06650619       2.36100000       0.43824615       0.53180024       0.17738989
Fe       7.35529616      11.35491975       5.61635561       2.85900000       0.05949436       0.02882447      -0.10742389
Fe       7.51104719       8.30920660       9.72123033       2.83100000       0.09412930       0.00656233      -0.22401787
Fe      11.89040411      16.66963136      12.00484160       2.18900000      -0.24496318       0.15602183      -0.65224846
Fe       7.14037505       7.59531789      13.91258644       2.74800000      -0.72016542       0.13201649      -0.05101990
Fe      17.00208174       9.30619390      13.82527969       2.54900000      -0.68533619       0.00259872       0.11391968
Fe      12.82204905      15.90717286       9.94722323       1.99600000      -0.37464851       0.39501955       0.52642971
Fe       9.94295332       7.88421179       9.78614102       2.11500000      -0.18811304      -0.54082500      -0.11491190
Fe      13.21220106       9.84291809      11.37689783       2.66400000       0.09608904       0.10177395      -0.31695297
Fe       9.01510239      18.66862969      13.76668199       2.86300000      -0.13306349       0.08274189      -0.25251295
Fe      11.21228943      17.89715929      14.04069172       2.49700000      -0.21356854      -0.16959735       0.10091845
Fe      16.44582020      16.17874629       8.63617199       2.84700000       0.24061220      -0.09047256      -0.08781833
Fe      17.07556321      16.22379352      14.66450333       2.78300000      -0.11070568       0.22156802      -0.00112731
Fe      12.54085494      11.75806854       5.30157364       2.95500000      -0.08288195      -0.53529225       0.16488944
Fe       8.93495968       7.52349824       7.75998210       2.84700000      -0.38826131      -0.06461023      -0.07815992
Fe      16.24111354      13.76587781      12.00834096       2.23800000      -0.23026150       0.28614837      -0.60011393
Fe      18.70495452      11.50670693      13.96309677       2.69400000       0.18104698      -0.12973400       0.19086274
Fe      11.34900403      14.96341148       8.24943513       2.51600000      -0.13279692      -0.05482045       0.11677300
Fe      13.22873109      14.40010741      12.31551770       2.78400000       0.05374990       0.00215507      -0.01025928
Fe       6.68940909      12.37300634      16.27093212       2.49600000      -0.16507040      -0.27864592      -0.11010131
Fe      14.41080181      12.26082920      11.39534365       2.64800000       0.09651008      -0.23263559      -0.05508072
Fe      15.31226662      15.21019537      17.84373626       2.72700000       0.00613494      -0.32462113       0.12272852
Fe      13.54400914      10.77949432      20.02500088       2.82800000       0.51808186      -0.11617638      -0.13676201
Fe       9.00968217       9.61758008       6.44303215       2.67200000       0.05120673      -0.17791659       0.15348651
Fe      17.06315166      13.65486891      14.34298982       2.41700000      -0.41335990      -0.06827846       0.03836410
Fe      11.29734217      16.38500885      18.12124394       2.86600000      -0.09866161       0.17987311       0.45488047
Fe      10.74028377       8.15635620      15.40508185       2.31500000       0.39665812      -0.07664477      -0.18823638
Fe       9.93081574      17.93487223      16.18860029       2.87500000      -0.62735060       0.27871250       0.25520656
Fe      11.17944932       8.36116101       7.61557595       2.59600000      -0.16341578       0.17552697       0.25197868
Fe       8.96516594      14.44740604       7.82523175       2.43700000       0.22356318      -0.32855174       0.11960318
Fe      15.02486814      13.37753098       6.48489587       2.95000000      -0.25934259      -0.28412184      -0.21197325
Fe       5.02515464      13.76632312      12.18856466       2.97200000      -0.06896438       0.02922214       0.24740207
Fe      10.14549606      10.42357309      14.84070716       2.24500000      -0.26022572      -0.59704076      -0.48614858
Fe      12.33521160      11.29435219      17.94789602       2.40100000       0.26418103       0.01059423       0.14851668
Fe       8.74278144      12.38280593      14.77426689       1.96300000       0.32070931      -0.46015297       0.63661926
Fe       9.19367749      10.12210658       8.79507976       2.46000000      -0.29472660       0.20413733      -0.49117375
Fe      13.48547280      13.26382432      17.06239688       2.38600000       0.27283864      -0.01461163      -0.23078325
Fe      10.82440867      13.30649202       6.17427021       2.45100000      -0.27849276       0.25779632       0.44019191
Fe      17.05567944      13.45161253      18.60061387       2.91500000       0.11705828      -0.17326256       0.09383967
Fe      18.27712616       7.75726455      15.22612337       2.79900000       0.02024353      -0.15848457       0.22272604
Fe      15.13363361      14.84702212      10.25004434       2.53600000      -0.08559073       0.06746224       0.06908425
Fe      11.98160685       7.12101951      17.19852095       2.58500000       0.20348734      -0.15490201       0.05251892
Fe      11.18950560       8.45434847      11.74164190       1.79700000      -0.63843623      -0.00603405       0.16486494
Fe       9.04007238      15.79654100      17.12374283       2.73900000       0.29100045       0.00729641      -0.25681871
Fe      11.09534949      12.00677404      16.05525503       2.56400000       0.20021069       0.73808578       0.26660993
Fe      18.24376529      10.46837036      11.60551001       2.73600000       0.35126034      -0.22610068       0.14957995
Fe       6.94922704       9.02325986      12.01313966       2.46900000      -0.04565987       0.04553867       0.71197350
Fe      11.02472994       5.85214370      11.06631233       2.75100000      -0.13332402       0.42561607       0.25573981
Fe       9.11683168       9.49835608      11.21944360       1.80700000       0.32151544       0.48546764       0.02051841
Fe      10.63921859      12.87225845      13.26014821       2.10000000      -0.03107607      -0.19260595      -0.27576203
Fe      12.90576227       8.86230533      18.67097169       2.57100000      -0.06207817       0.15427512       0.13917216
Fe      11.13004671       9.35238206       5.30623946       2.83500000       0.05152676      -0.03024364      -0.27892085
Fe      10.98388803       6.95099708      13.35263880       2.15600000       0.02938689      -0.27019503       0.31378601
Fe      13.21279208      14.84061941      19.03147986       2.78300000       0.07300790       0.25641783       0.13660908
Fe       8.47102363      13.62301745       5.49833414       2.83500000      -0.15246303       0.13000953      -0.25532582
Fe       9.85640289      11.39712393       5.00000000       2.82200000       0.20372363       0.09195697      -0.31046295
Fe      12.32656651       5.00000000      13.18286273       2.87200000      -0.00516446      -0.03283554       0.18850016
Fe       9.53292990       6.99758118      17.20758184       2.83700000       0.02597939      -0.04435445       0.41206664
Fe      13.63164348       5.68620082      10.12732365       2.87200000      -0.07539462       0.17877616      -0.07643512
Fe       7.03504946      13.24969347      11.33304869       2.31400000       0.38206471      -0.20948387      -0.39751886
Fe      14.55478809      10.59599361      13.30818955       2.05500000       0.13057456       0.24354773       0.42851470
Fe      10.36180895      16.70587184       9.82314281       2.58800000       0.05772460       0.24031441       0.28665921
Fe       7.13611570      10.29944824      14.57429092       2.62200000       0.07894070       0.15898557       0.00346848
Fe       9.59159864      14.39884571      19.15711970       2.98700000       0.14212696      -0.17816239      -0.29429610
Fe      16.54411102       8.89364322      16.71266144       2.61700000       0.35944390       0.29139462      -0.18873546
Fe      15.02416943      15.02218905      15.36999763       2.45300000       0.44973700       0.04560666      -0.05307721
Fe      16.95485434      11.11333848      17.78554609       2.58400000       0.28053233       0.09838818       0.10778746
Fe       6.57964833      15.29550031      13.44675668       2.61300000       0.06648958       0.25593217       0.06126432
Fe      16.88591007      12.13852025      10.21925003       2.70100000      -0.35822620      -0.01585841       0.41635725
Fe      14.20779408      17.06071341      11.56129811       2.34800000       0.09958624      -0.38149958       0.26404218
Fe      12.81511561      11.53315868       9.13158520       1.69200000       0.43028142       0.22495322       0.99182760
Fe       7.07111903      16.84796552      15.61862322       3.00500000       0.21534838      -0.43415679      -0.14157350
Fe       9.63715958       5.04383243      12.93290831       2.93300000       0.32759504      -0.27021491      -0.02612385
Fe      12.57422922      13.98567082      14.86235531       2.57400000      -0.29662800      -0.21266566       0.37088356
Fe       9.01712720       6.51290872      14.78706555       2.66400000      -0.16950774      -0.28116560      -0.07398488
Fe       5.00000000      11.50582647      14.66899895       2.94400000      -0.18711305      -0.41545827       0.23034181
Fe       8.55888569       9.38129000      18.56100880       2.92200000       0.01222723       0.06388528       0.36811700
Fe      14.19606923      11.01619295       7.04313912       2.60100000      -0.02994465       0.27580583       0.25372978
Fe      13.81236697      17.20968731      18.37685866       2.87900000      -0.06459318      -0.17007698       0.28757063
Fe      11.25215794       5.66472938      15.36888482       2.79600000      -0.05319128      -0.46098474       0.12218070
Fe       5.73770844      11.24987980      12.14610972       2.64400000      -0.14600840      -0.09819537       0.39138298
Fe       8.87837790      13.33045080      17.12664564       2.22000000       0.03670744      -0.31916168       0.57669742
Fe      18.28924962      12.57228050      16.25254812       2.73900000       0.22205486       0.01654457       0.10791266
Fe       7.46379790      10.85940830      10.45116296       2.00700000      -0.14725591      -0.33844998       0.21089640
Fe      11.97032368      12.10551000      11.25329031       2.07100000      -0.16684067       0.39705394      -0.00037414
Fe      10.56625894       9.46942503      17.46154406       2.41800000       0.27762437      -0.00674224      -0.43320130
Fe      12.64399189       9.41521187      16.30417090       2.47100000       0.05919387       0.27791041      -0.62701458
Fe       7.41625345      15.59638743       6.69447883       2.86000000       0.12736346       0.09893267       0.12085366
193
Lattice="24.79646399 0.0 0.0 0.0 24.373964220000005 0.0 0.0 0.0 25.800748640000002" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="22.702107223767012 -1.0186754187587157 -7.254876887805901 -1.0186754187587157 19.1746196582631 -1.884429912715839 -7.254876887805901 -1.884429912715839 24.11020027470852" energy=-1443.08837057 stress="-0.00051809595722694 2.324769286759524e-05 0.000165567114484261 2.324769286759524e-05 -0.00043759342815146395 4.3005502081034984e-05 0.000165567114484261 4.3005502081034984e-05 -0.0005502307414520975" free_energy=-1443.59083443 "energy_our GAP"=-1448.8306788534965 "binding_energy_our GAP"=-4.026123470950996 "energy_GAP Dragoni"=-667802.8393893132 "binding_energy_GAP Dragoni"=0.668406994192992 "energy_EAM Mendelev"=-685.4770435136862 "binding_energy_EAM Mendelev"=-3.551694525977649 energy_Finnis-Sinclair=-708.4044184410669 binding_energy_Finnis-Sinclair=-3.670489214720554 pbc="T T T"
Fe      12.46984622       7.71210712      17.66480774       2.67300000       0.05180858       0.44100516      -0.07897267
Fe       8.41461350      10.93550833      13.27756537       2.13800000       0.03491866      -0.17465467      -0.07170829
Fe      10.79890023      11.98449473       7.99200293       2.15100000       0.28637983      -0.19499526      -0.15972667
Fe       6.96682073      11.01884965      16.91973430       2.87300000      -0.28824045       0.05301186       0.25840218
Fe       9.94092095       9.13000855      13.69198223       2.23300000       0.34965558       0.11379385      -0.11013637
Fe      16.09308031      13.59556585      16.92723311       2.13600000       0.33185932       0.08116793      -0.00893127
Fe      13.01913666       5.23523634      13.29456183       2.75500000      -0.39294757      -0.10074620      -0.15671826
Fe      19.35196494      13.24542649      14.45698349       2.80800000       0.04477919       0.13981541       0.20741914
Fe       8.40672135      12.05867079       8.59294906       2.45700000      -0.04537643       0.25710009       0.17472007
Fe      19.77974385      11.06527159      11.46201699       2.92100000      -0.02014199       0.09789749      -0.25084870
Fe      15.47373398      10.51687202      19.11084083       2.76900000       0.22466152      -0.31132454       0.33129957
Fe       7.92043776      15.53176466      12.53013424       2.50700000      -0.08861198      -0.08131126       0.12629912
Fe      13.35396908       5.29317864      10.51298499       2.88100000      -0.12477450      -0.42193980       0.15824332
Fe       8.59115401      19.11552432      14.29181462       2.87600000      -0.13744755       0.08815975      -0.11575545
Fe      10.31287765      11.24147300      14.83259154       1.94700000      -0.14067918       0.01544506       0.13789788
Fe      12.57209390      13.95546224      18.55290255       2.21500000      -0.13547928       0.14167194       0.39446864
Fe      17.73977023      10.99857605       9.77253350       2.53900000       0.11468634       0.44677297       0.39456235
Fe      12.79245013      10.90123236      11.11629058       2.21500000       0.62053968      -0.32105305       0.63405481
Fe       9.13553584       9.54900894      11.52034238       2.12100000      -0.46240952      -0.13492585      -0.33047091
Fe      17.05081379      12.80209256      14.71972821       2.41200000       0.27843926      -0.01784833       0.45601156
Fe      16.54514586       8.72448007      17.76403808       2.59800000       0.43582214       0.24320689      -0.12777743
Fe      19.75555100       8.80793489      12.42109057       2.81400000      -0.07741487      -0.22167327      -0.12334001
Fe      11.29588982      17.16210312      11.04945104       2.16000000       0.04384594      -0.36644277      -0.53515149
Fe      14.53933758      15.85006105       8.34134019       2.61900000      -0.20145076       0.33447549       0.12559312
Fe      14.48373353       8.54307254       8.38590697       2.38500000      -0.13044646      -0.18047657       0.04268227
Fe      15.22094532       6.85802907      10.18987110       2.65900000       0.08674167       0.36506283       0.04320086
Fe      10.19997174      15.04747537      11.72268820       2.18000000       0.17284299       0.01468234       0.12905039
Fe       9.66966096      11.31057653      17.04715783       2.45000000      -0.09704985       0.08036509       0.51876218
Fe       7.84604340      13.30267199      17.24901244       2.66800000       0.10760303       0.17084915      -0.08516959
Fe       8.18573560      14.29652727      10.33963854       2.56600000       0.27936706       0.13394115       0.27210987
Fe      12.36976778      16.90531165       8.88013667       2.20800000      -0.22481615      -0.43153592      -0.17588661
Fe      15.93952559      13.48888773      12.67249665       2.50100000      -0.62101190       0.10190194       0.39400348
Fe      15.25084984       5.60946322      12.36296973       2.84800000       0.35058253      -0.13106145      -0.09867669
Fe       5.00000000      12.12056201      12.44209779       2.88600000      -0.44052099      -0.11672347      -0.08450453
Fe      14.22814894       9.10990589      10.74305367       2.14400000      -0.74633711       0.28410038      -0.58745158
Fe      14.02369117       9.84326962       6.51903017       2.83200000       0.03314951       0.01489918       0.09894293
Fe      11.54905014      15.63722575      16.87918501       2.66800000       0.00929241      -0.10020406      -0.09977670
Fe      13.57882643      12.36494951      20.15546188       2.80300000       0.26409216      -0.35415705       0.18139559
Fe       9.12170052      13.59367492       5.00000000       2.84200000       0.43142711       0.11811850      -0.07840247
Fe      12.64551940      14.90084288      10.22180431       2.45000000      -0.10166651       0.05469610       0.44493841
Fe      16.59138198       6.39092306      14.23661489       2.70300000       0.42268261       0.19087257       0.19786081
Fe      17.93127793       9.94284576      15.94145167       2.51800000       0.36201101      -0.00906990      -0.05271294
Fe       8.21249499       9.56265673      15.44601126       2.55500000       0.28186635       0.06235302       0.04512139
Fe      10.04679959      13.45756323      15.75600498       2.18100000       0.01067156       0.29109927      -0.30679338
Fe       9.93214284      17.38484595      13.15956623       2.49700000       0.07878836      -0.29162110       0.01058075
Fe      12.91307640      14.98802103      14.91758196       2.20200000      -0.41279057      -0.20433131      -0.60917315
Fe      12.89837971      16.45258407       6.62417916       2.84200000       0.15883428       0.01291844      -0.27563287
Fe      14.37557324       7.16731424      14.14926076       2.19500000      -0.35401927      -0.34848668       0.05426926
Fe      10.16317556      13.71664284      18.12513442       2.28400000      -0.09216990      -0.23206483       0.02822776
Fe       7.71389472      16.80115993      14.63883949       2.67200000       0.38374407      -0.12730449       0.18624409
Fe      15.88003343      14.44045432       6.72571447       2.86100000       0.35054061       0.30322827      -0.25840772
Fe      11.06496881      15.01383066       5.65074958       2.79600000      -0.22905326       0.19607008      -0.23406811
Fe      16.49434749       9.01954506      10.02540403       2.17500000       0.04651153      -0.04081439       0.06788992
Fe       6.60672227      15.28939321      16.40291189       2.84600000      -0.34509903       0.04343474       0.02979709
Fe      11.31580919       6.21148046      11.42427060       2.58700000       0.19884604      -0.31416060       0.08987134
Fe       9.81985205       9.68719237       7.90579084       2.74200000      -0.03422698      -0.03187228      -0.09494162
Fe      13.99620918      16.88003317      16.19599083       2.56700000      -0.04094986       0.07319814      -0.15175743
Fe      16.05835535      11.17274802      16.60784367       2.49500000       0.15740273      -0.24565808      -0.05999281
Fe      12.09340456      10.37094832      16.79536139       2.50500000       0.44935241      -0.04979853      -0.08163012
Fe      14.37857083       9.41295998      17.19076137       2.17600000      -0.37133021       0.41537759       0.38158965
Fe      12.39053833       9.90634157       8.81884064       2.57300000       0.35147968       0.61281078       0.30235989
Fe      11.91444329      12.98944708      14.09707131       2.52200000       0.18929388       0.00772821      -0.26327002
Fe      15.76259971       8.82500255      15.23319280       2.50400000      -0.15349415       0.10330379      -0.16945010
Fe       9.78686212      17.69477963      15.78538125       2.47100000      -0.02608039      -0.32309037       0.17303586
Fe      10.55915263       8.62035620      16.10038231       2.69500000      -0.35617978       0.11988532      -0.14921944
Fe      13.94883873       9.34540586      13.15095581       2.28600000      -0.00598272       0.33580022       0.20167452
Fe      14.05880712      10.76391316      15.26047999       2.20800000      -0.37109469       0.61439232       0.14278959
Fe       8.50898062      15.09556936      18.98386216       2.97100000       0.11106445       0.31687688      -0.44338069
Fe      11.61382435      10.30545852       6.31290893       2.78500000      -0.01657087      -0.11418668      -0.25345782
Fe      17.61170252      14.91702059      11.17710814       2.58900000       0.10387426       0.22592636       0.28469599
Fe      18.98939232      10.87553729      13.93358772       2.68300000      -0.10603880      -0.24950378       0.01093138
Fe      14.95875537       6.96657626      16.59432465       2.74800000       0.06596293      -0.00093386      -0.04821389
Fe       9.47860853      13.28859738      13.03215331       2.50200000      -0.06262458      -0.46091888       0.60459737
Fe       7.36692724      13.10097640       6.57446100       2.87400000      -0.08626295       0.02721138       0.14431063
Fe      13.11847001      11.93919007       7.38910999       2.17100000      -0.07261925       0.19970297      -0.38422214
Fe       7.44672624       8.68525669      13.24249624       2.76800000      -0.21509039      -0.29591948      -0.10167775
Fe      10.16063396      15.35887104      14.40823714       2.50800000       0.14733360       0.43138604      -0.08869568
Fe      15.81774919      15.90588581      17.48548637       2.88800000       0.39223960       0.69634360      -0.09476468
Fe       8.26495638       7.45744590      16.65082886       2.86000000      -0.04819469       0.09064893       0.17563805
Fe       6.47221114      12.28118066      10.10738877       2.77700000      -0.38120077       0.26050645       0.01577781
Fe      18.85239861      13.18238838       9.98850913       2.83800000       0.11031134      -0.17668746      -0.25387184
Fe      12.37619223      19.11348642      10.18120725       2.85500000      -0.03781380       0.18273792       0.07949729
Fe      12.17178294      12.81535652      16.46733925       2.41300000       0.02089836       0.01202139      -0.55194779
Fe      13.59989206      14.05807372       6.15249013       2.64600000       0.00167031       0.05304554      -0.12163937
Fe      11.57506584       8.85900466      11.62484550       2.62300000       0.02152458       0.16111294       0.34494065
Fe      13.69900621       6.21898213       8.26842239       2.91000000       0.22085891       0.02550029      -0.25613424
Fe       6.19469042      10.84262074      14.25290602       2.82500000      -0.07778765      -0.09827272      -0.09874003
Fe       8.26240880      16.32545823       8.46334231       2.70400000      -0.05397297      -0.09296645      -0.06708270
Fe       9.89019670      17.37532013      18.19161334       2.84600000      -0.14749779      -0.21961560       0.11921185
Fe      12.60705739       7.60957036       9.79320346       2.20600000       0.27456718       0.12725396      -0.06701802
Fe       7.03130406      12.93009354      12.78908125       2.46000000       0.54553233       0.27283262      -0.06895107
Fe       8.96077813       7.12599797      14.39469016       2.59100000      -0.04490210      -0.07120602       0.50604000
Fe      15.12123468      14.93901207      10.59920204       2.19900000       0.13960099       0.02311270       0.19278422
Fe      13.03757392      14.73837208      20.73709704       2.89700000      -0.05812928       0.18590212       0.05023464
Fe      14.58444676      13.01218400      15.03121361       2.44400000      -0.20237056      -0.32444679      -0.25198710
Fe      13.88643751      14.59857722      12.72872730       2.34200000       0.17291882      -0.09448100       0.12570208
Fe      13.06958374       8.55107152      15.46623848       2.20600000       0.04715860      -0.01801501      -0.02027673
Fe      19.69183525      13.95603639      12.14577599       2.84600000       0.29512954       0.10270478      -0.04764225
Fe      10.12478487      18.24716230       9.12791456       2.78800000       0.22304969      -0.02577865       0.05639204
Fe       8.40026599      15.57759518       6.12651520       2.85300000      -0.20855365      -0.03670527       0.10531549
Fe       8.60176341      11.91319576      11.07437736       2.41100000       0.16081860      -0.03707126       0.03580858
Fe      11.86031431      17.15411894      14.84027261       2.22800000       0.17867468       0.67884547       0.08584626
Fe      12.52938511      12.50545950       9.47173450       1.52300000      -0.34256684      -0.38786939       0.24588559
Fe       9.03421733      11.89461888      19.24993886       2.99700000       0.43657262      -0.25709855      -0.32543855
Fe      11.95934274       8.08622898       7.50522461       2.83200000      -0.24768724      -0.46135449      -0.31567175
Fe       7.90653991       9.96099441       9.53679463       2.71000000      -0.00441452      -0.02068022      -0.30093245
Fe       7.41907036       8.03724539      10.89964396       2.87900000      -0.19232907      -0.11503441      -0.23433120
Fe      16.20945804      16.97401161      10.08482545       2.86800000       0.02083264       0.18730944       0.27197046
Fe      13.40821293      18.94370287      14.91635711       2.93500000       0.46675540       0.18724607       0.02633713
Fe      15.86970050       8.24956505      12.43811569       2.36300000      -0.23965850       0.01292762       0.00413551
Fe       5.74405323      14.29898318      11.28799706       2.81300000       0.11081006      -0.00331408      -0.10790475
Fe      14.81589120       5.00000000      15.02524011       2.88300000      -0.14312929      -0.37341792      -0.16101860
Fe      18.31573961      12.38001558      16.70310290       2.85000000      -0.01295934       0.19286307      -0.24167200
Fe      11.99297237      18.76811403       7.67848578       2.87400000       0.03472138       0.12452170      -0.10739139
Fe      14.03729570      16.93383095      13.67072409       2.34400000       0.52271259       0.38262902       0.10006469
Fe      13.84567066      11.87169622      13.06655109       2.39900000      -0.12410897       0.09101504       0.12553333
Fe      11.07262207      15.67671664      19.33306210       2.72000000      -0.02373060       0.36672103       0.05040646
Fe      10.30711363      13.26710533       9.95681657       2.16700000       0.56981970       0.24421429       0.04161223
Fe      10.06822705       8.10474559       9.74312326       2.73300000       0.09694069      -0.09074618       0.04676506
Fe      11.29004642      12.69464326       5.77575632       2.53100000       0.01745885       0.53148301       0.03474899
Fe      13.14148884       9.87354063      19.19233826       2.60500000      -0.13440040       0.37672970      -0.09619857
Fe      15.97303473      16.22754569      12.46958565       2.57500000       0.00357194       0.05869352       0.29242936
Fe      18.95353655       8.88449425      10.10062785       2.91700000      -0.03500569       0.24528071      -0.10194283
Fe       7.70648946      17.42572764      16.97162010       2.88100000      -0.03266450       0.10877463       0.18101486
Fe      11.65809569       7.43086334      13.78157266       2.56900000       0.09462821       0.09923641      -0.10033393
Fe      10.36231335       6.14515747      16.04010480       2.77500000       0.07151374       0.02817381       0.25858240
Fe      13.97237816      14.55400567      16.84792279       2.09600000      -0.06996033       0.11711215       0.20451109
Fe      15.60465840      15.17174033      14.90421689       2.53300000      -0.17817301      -0.29267451      -0.31705866
Fe      11.58849858      11.81692531      18.62356670       2.29500000       0.15977896      -0.63170204       0.23214142
Fe      17.68797630       7.46192032      16.10411243       2.87800000      -0.04026485      -0.08877146      -0.14512410
Fe      17.67864174       9.91867505      11.99286095       2.33600000       0.32292557      -0.10403161      -0.05371191
Fe      10.15061579       7.28408034      18.16315721       2.80400000      -0.40072958       0.04847337       0.14649757
Fe      14.61879513      13.52938559       8.57607824       2.50900000      -0.01259433      -0.20920651      -0.10047923
Fe       6.77262493      14.34692597       8.53902301       2.81500000      -0.05768757       0.17883360      -0.01607022
Fe      10.48269547      10.76187244       9.99015795       2.40900000      -0.29289214      -0.07193122       0.09291179
Fe      14.87305781      11.05553007       9.09086748       2.69200000      -0.27275690       0.14226794       0.37791075
Fe      14.57881518       7.83287008      18.89448689       2.83400000       0.06883767      -0.09648301       0.50329801
Fe      10.81058564       9.53783222      18.76718333       2.64200000      -0.22707282       0.01408475      -0.35781849
Fe      16.65235941       7.62230846       8.29440688       2.87900000       0.14134249      -0.63648786      -0.18327698
Fe      12.06113374      10.15204090      14.04895243       1.86400000       0.05830458      -0.16640062      -0.12816531
Fe      11.18873037       6.04230420       8.95693747       2.88600000       0.11237285      -0.21676659      -0.21373981
Fe       9.42727409      14.06473020       7.55312974       2.63900000       0.34239226       0.09437706       0.14497329
Fe      16.42656165      10.03992228       7.74293720       2.77300000       0.52547341      -0.11319946      -0.62468652
Fe      17.09864338      12.68349086       8.05203554       2.74400000       0.02237302      -0.60777045      -0.29656993
Fe      13.42717888      11.89568682       5.04384092       2.86100000       0.06835414      -0.48865859      -0.25762849
Fe      11.00729739      19.37396422      14.38528877       2.85800000      -0.15459789       0.28198144       0.05329131
Fe      10.12143318      19.20872453      11.75623768       2.92900000      -0.22250087       0.24598777      -0.05671310
Fe      13.48941991       7.23402035      11.98621504       2.26200000      -0.00563562      -0.16777983      -0.11169115
Fe      16.44231855      12.93814222      10.32683970       2.24900000       0.02358209      -0.45829192      -0.34198039
Fe      14.89406232      14.33128751      19.16715076       2.73400000       0.08394387      -0.35832084      -0.14189235
Fe      17.98119807      12.41309178      12.27529072       2.44400000      -0.29332114      -0.21514562      -0.07709724
Fe       8.56597369       9.44171121      17.96858588       2.76300000      -0.08348301      -0.42717641       0.21329915
Fe      10.35921846      15.53846237       9.35984050       2.30100000      -0.13491491       0.48237540       0.17776547
Fe      15.36050980      11.98170363       6.57872728       2.70400000       0.02265909       0.35280615      -0.05997798
Fe       8.95283786      16.97674808      10.76455670       2.26600000      -0.31221482      -0.20756580      -0.00987945
Fe       8.14495084      12.07845554      15.18354117       2.05500000      -0.21787972       0.27469982      -0.08131931
Fe      13.77210113      16.94715977      11.02003159       2.47800000       0.27383796      -0.15704564       0.32689712
Fe      16.63622312      12.59444081      18.86852576       2.77200000       0.12532238      -0.48946070       0.22933450
Fe      16.18399071      10.77615253      13.84947497       2.54800000      -0.01523259      -0.18418153       0.05391870
Fe      10.45575376      16.65700520       7.27087374       2.61400000      -0.04906510      -0.12248736      -0.40889645
Fe       6.74967883      16.31924444      10.46505120       2.84100000      -0.41155819       0.00493222      -0.22840623
Fe      11.65799662      11.03975838      20.80074864       2.88200000      -0.30074998      -0.16442845       0.19216495
Fe      12.44185766      18.58809376      12.63898327       2.58900000      -0.08405730      -0.50392139      -0.07481451
Fe      12.69108525       6.12607833      15.65344017       2.69800000       0.03863685      -0.15627941      -0.02416472
Fe      10.58695536       5.37405630      13.67221720       2.80400000      -0.14999869      -0.27022195      -0.10471639
Fe      17.79885173      14.90789587      13.56471016       2.62900000       0.12172991       0.15614922      -0.07895158
Fe      12.00049741      18.02995090      17.10532821       2.84300000      -0.05208562       0.02571156      -0.07632530
Fe      11.03473759      13.37832696      20.39329621       2.80300000      -0.07022103      -0.03397958       0.50624743
Fe      15.60444446      10.94813435      11.54748235       2.34600000      -0.06268967      -0.06690074      -0.11744627
Fe      19.79646399       8.77337872      14.90515048       2.87000000      -0.02800059       0.14741088       0.35760686
Fe      14.14116845      12.09579953      17.75488939       2.65700000      -0.28259304      -0.25210765      -0.22328685
Fe      14.29815776      18.24719543       9.01946013       2.87100000       0.14621970       0.21604311      -0.20158507
Fe      12.02254807      14.37911187       7.85613921       2.61200000      -0.27003900       0.07403986       0.36886264
Fe      17.90087915      10.60226922      18.34236214       2.86200000      -0.11143828      -0.00158523      -0.16159145
Fe      17.65075541       7.28742479      11.38718529       2.91000000       0.27388358      -0.07199315       0.24263808
Fe       7.98927748      14.36628354      14.72558704       2.30100000      -0.26745270      -0.11206356       0.18165433
Fe      11.92437855      13.23109916      11.77839861       2.35000000      -0.23470008       0.12383729       0.19692950
Fe       5.89614024      14.95890079      13.74961432       2.88500000      -0.13535333       0.26803999       0.00773128
Fe       9.38349175       7.25221094      12.06775033       2.57100000       0.15858404      -0.02366897       0.25866177
Fe       7.65226986      18.01488342      12.41327254       2.87100000      -0.24236661       0.20094813      -0.08134102
Fe      16.89210912      14.89434853       8.89481897       2.66700000       0.10606606       0.43539139      -0.44951842
Fe      17.80795584       8.46821694      13.84333974       2.26200000       0.21035076       0.08764915       0.08474302
Fe      14.90467523      18.63432748      12.07183081       2.98400000      -0.02801928      -0.22391451       0.07897393
Fe      17.81418883      14.87755895      15.97596198       2.86800000       0.39289421       0.02940539      -0.07002443
Fe      13.40665494      16.29625446      18.56990537       2.87800000      -0.09608647       0.22158234       0.07653610
Fe      14.20079025      12.85721804      10.94754555       1.59400000      -0.32537113       0.05168078      -0.02464228
Fe       9.18880414      11.54387294       6.32382324       2.77600000      -0.20421669      -0.11164468      -0.37149847
Fe       6.62850454      10.41472684      11.67060103       2.69000000      -0.06852506       0.05935486       0.02652121
Fe      12.01102777      15.90445378      12.84362627       1.93500000       0.25927934      -0.36025140      -0.46376323
Fe       9.05822469      15.49318521      16.66978806       2.38200000      -0.47501010       0.28623366       0.49515913
Fe      10.69825445      11.25810010      12.40068357       2.29000000       0.34325702      -0.14073373      -0.01093982
Fe       5.96829370      13.08617643      15.28708345       2.83000000      -0.25733950      -0.31409041       0.23934823
Fe      16.21058569      17.33338002      14.75866300       2.99900000      -0.25601957       0.11738066      -0.07732042
194
Lattice="24.175710189999997 0.0 0.0 0.0 25.67808195 0.0 0.0 0.0 25.007332310000002" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="14.244311362962282 0.09132492611727012 -0.28654113525595915 0.09132492611727012 5.609818718348639 -0.501352346305148 -0.28654113525595915 -0.501352346305148 3.9510102052710496" energy=-1449.49511002 stress="-0.00032033833432404564 -2.0537935439083896e-06 6.443983681926911e-06 -2.0537935439083896e-06 -0.00012615843183323526 1.127484308876017e-05 6.443983681926911e-06 1.127484308876017e-05 -8.885371821798088e-05" free_energy=-1450.01832704 "energy_our GAP"=-1456.844413717307 "binding_energy_our GAP"=-4.028736049068135 "energy_GAP Dragoni"=-671263.4663496986 "binding_energy_GAP Dragoni"=0.6657852334683412 "energy_EAM Mendelev"=-689.147380693656 "binding_energy_EAM Mendelev"=-3.5523060860497733 energy_Finnis-Sinclair=-711.9821827692102 binding_energy_Finnis-Sinclair=-3.6700112513876815 pbc="T T T"
Fe      12.80313032      20.67808195      13.39589457       2.80800000      -0.06798469      -0.19754441      -0.26723115
Fe       9.92375323      15.65064913      14.03273164       2.19700000       0.80704422      -0.46240088      -0.26063728
Fe      11.73717773       9.70312304       8.40195740       2.51200000      -0.20880480      -0.15503201       0.39939066
Fe       9.42724517       8.18100943       8.91831253       2.42900000       0.40557425      -0.23947096       0.15694832
Fe       8.23184609      17.32299254      14.73656947       2.25400000       0.44492947      -0.24136164       0.06606728
Fe       8.97409095      19.57288501      15.00467638       2.83700000       0.00352103      -0.16541649      -0.06124901
Fe       8.90895052      12.31102141      10.50587923       2.57500000       0.48679437      -0.16232992      -0.14501476
Fe      15.90559155       8.66832132       8.79178038       2.63200000      -0.02673519      -0.28657568      -0.01371701
Fe      17.73499328       9.79319307      10.10069039       2.79400000       0.77454144       0.09911530      -0.03090541
Fe      12.39724979       9.76029624      12.27779009       2.54300000       0.23823992       0.31294401       0.05004788
Fe      14.82753686       8.62140175      13.36316349       2.18800000       0.26636564       0.19473869      -1.02592175
Fe      10.68138174       9.98958307      10.54186722       2.42900000       0.34315212       0.30519572      -0.29581737
Fe      16.54891678      13.61079310      17.76192823       2.88600000      -0.14918091       0.28490320       0.28297634
Fe       7.99622859      18.84501600      12.78226454       2.85200000       0.01794040       0.29950017      -0.23762672
Fe      14.40795975      14.45879207      13.66947326       2.12200000      -0.12701921       0.30628427       0.08372148
Fe       9.77009904      14.18538052      18.06956430       2.28500000      -0.16088473       0.30752963       0.04458330
Fe      17.19083165       9.72481872      16.28260799       2.82800000      -0.01193619       0.07050499       0.05465214
Fe      11.14957143      12.28495225      11.46650329       2.37600000      -0.52146335       0.01870367       0.43421572
Fe       9.05360568      13.43880312       5.85259169       2.82200000      -0.03656917      -0.01922144       0.04234157
Fe       8.33294991      15.06561957       9.76663291       2.46900000       0.49173860      -0.16236921      -0.09891001
Fe      15.26229061      13.12335934      11.18461344       2.69300000      -0.10855095       0.30835950       0.19316281
Fe      15.53774593       9.56994567      18.04780549       2.72200000      -0.09104098      -0.07610257       0.29925832
Fe      12.47068267      15.87357261       5.87185244       2.89700000       0.13793605      -0.12509478       0.30345477
Fe      12.26499281       9.16847429      16.31743662       2.20300000      -0.11633167      -0.17094130      -0.04256989
Fe      13.10503105       6.83299575      16.35360573       2.76000000       0.09846366      -0.25523881       0.33877529
Fe       8.03139561      12.80055300      19.06706492       2.86800000      -0.03994444       0.05769514      -0.02526816
Fe       6.26724802       8.49803826      14.55576682       2.90800000      -0.19983193       0.12229433       0.16991038
Fe      11.03969355      12.08432239       9.00860044       2.28800000       0.54336917       0.40119389      -0.07078319
Fe       9.32313511      10.93992157      14.87816797       1.81900000       0.43671207      -0.18897480      -0.18437745
Fe      10.94263281       9.46723197      14.32646638       1.76500000       0.54724242       0.51576588       0.53887689
Fe      13.69815907      16.97682851       8.03975382       2.55200000       0.12953647       0.14777626       0.13943369
Fe       8.43403154      16.53793786      12.15535026       2.51800000       0.20927373       0.23235713      -0.06371431
Fe      12.80055922      14.56290088       7.83577568       2.46300000       0.07832934      -0.06138028      -0.25208973
Fe       8.77595561      16.93390113       7.83303696       2.74600000      -0.22855195      -0.06171333       0.10765444
Fe      12.56983994      15.09361837      18.52160919       2.55800000       0.19530775      -0.03741369       0.12463219
Fe      10.03582621       9.09597803       6.56762614       2.92300000       0.03973365      -0.01828988       0.19057255
Fe      15.95291910      16.96482949       9.20286668       2.60900000      -0.08076953      -0.16136544       0.07256231
Fe      15.55598585      10.90670367      10.02755364       2.29500000       0.01124281      -0.33762829       0.14808912
Fe      10.71962120      14.24189376       9.96067409       1.65800000      -0.29539927      -0.13634297      -0.52368183
Fe       7.37628232      13.91684812      11.80945392       2.42200000      -0.01462323       0.49521020      -0.21001928
Fe      13.24277737      12.52413991      12.53377211       2.03500000      -0.30775715      -0.25718426       0.11765613
Fe       9.40952805      10.53820432       8.49175334       2.21600000      -0.30531407       0.08606973      -0.07762595
Fe      15.53683972      17.74695818      15.35960870       2.81000000      -0.21014789       0.39727881       0.09126841
Fe       9.98991393      13.42070017      15.42420072       2.65000000       0.15693454      -0.27306095       0.04850675
Fe       5.26089689      14.88311691      13.43747981       2.77100000      -0.00045896       0.24331128       0.07180517
Fe      16.71661327      13.75347291      13.13867522       2.34500000       0.05867392      -0.05746920       0.51221896
Fe      13.23796786      14.97421216      11.81220469       2.38300000      -0.31436684       0.22791737      -0.27045614
Fe       6.90566236      11.45974116      11.39121936       2.44000000      -0.33853974      -0.05070652       0.29260301
Fe      13.12596213      11.26261887      10.19974633       2.22100000      -0.24883049      -0.73617480       0.01342279
Fe       6.35351458      16.98634556      13.46314202       2.82200000      -0.29580037      -0.12056866      -0.13133609
Fe      12.75398895      17.21015600      17.17175830       2.80400000      -0.13626016       0.02316905      -0.16303380
Fe      17.72219375       8.83338029      12.63822185       2.80500000      -0.16380605      -0.31758062       0.00872923
Fe      10.33085470      14.93221414       7.69929842       2.50600000      -0.00198607      -0.13655038       0.38540248
Fe      15.24760192      11.81634590      18.89221644       2.67800000      -0.07158757       0.11178970       0.30340222
Fe      12.69907131       9.49513919       6.31050958       2.72100000      -0.23343823      -0.12936471      -0.12152108
Fe       8.66136540       9.82254921      18.46552008       2.99000000       0.13047800       0.33636205      -0.04190195
Fe      14.41715488      16.84175108      13.20924515       2.46100000      -0.05670731       0.73334878       0.46263080
Fe      15.13194567      12.26926464      14.00279138       2.06500000       0.19246401      -0.15948324      -0.62485762
Fe       6.63611709      12.79350083       7.11743009       2.85300000      -0.10338489      -0.16861876      -0.22291818
Fe      17.51491504      15.80357152       7.72643899       2.87600000       0.19694181      -0.06989670       0.08151259
Fe      12.80675831      12.05959881       7.41537588       2.41800000      -0.47779418      -0.32898584       0.35706109
Fe      13.44205796      11.01824951      17.37333514       2.46200000      -0.39250781      -0.17501041      -0.22979011
Fe      16.03593156       6.67411305      12.49178884       2.83600000       0.09662207       0.09765579       0.02249049
Fe      14.63968452      14.05490393      19.69101753       2.88400000       0.27098920       0.11169589      -0.37639011
Fe      13.13175459      18.35029915      15.00125040       2.61200000       0.09683217      -0.05851081      -0.67985363
Fe      14.64324139      10.75559439      12.19950870       2.16700000      -0.01000968      -0.56336366       0.00721250
Fe      17.40011324      12.19677978      15.05284916       2.58200000       0.15473433      -0.23810973      -0.09446371
Fe      13.44989835       7.09379108      12.02800539       2.40200000      -0.18694978       1.08636419       0.07233769
Fe       8.33636419       7.44280876      16.15823435       2.98100000      -0.04226129      -0.13863706      -0.07933335
Fe      11.06147275       7.81325592      12.75931093       2.28300000      -0.25300298      -0.28752707       0.00368678
Fe      10.31618010      20.37211423      13.03091470       2.80700000      -0.04456971      -0.17603723       0.02556147
Fe       9.67716656       6.05672475      13.57127541       2.82200000      -0.00137915      -0.12109510       0.31772370
Fe       5.02237206      13.46795364      11.43964344       2.78600000      -0.20905088      -0.43658525      -0.12016793
Fe      11.38202390       7.33568986       7.77361368       2.84100000       0.01057998      -0.27305841      -0.22293652
Fe      16.73410155       7.83252592      14.77401773       2.78500000       0.25225946      -0.13690669      -0.12101506
Fe       9.19437620      15.61373516      16.20165203       2.30300000      -0.33638598       0.22924757       0.23971633
Fe       9.95816824      15.81906884       5.64782387       2.89500000      -0.01870131      -0.04832602       0.14399338
Fe      14.70962073       8.93546823      15.85444640       2.43900000      -0.23730714       0.44933679       0.32557800
Fe      16.74793825      13.23843233       7.25067525       2.84900000       0.39125865       0.21365864      -0.31619859
Fe      12.07619906      18.51294954       9.64245599       2.54500000      -0.10997313      -0.15739066       0.54274794
Fe      13.54848775      10.28074407      19.71828569       2.85500000       0.17036507      -0.32880891       0.03144426
Fe      12.80088171       5.89813817       9.78953584       2.83100000      -0.02797318       0.11002055      -0.10944697
Fe      14.83261463      19.19570781      13.35319747       2.76300000       0.07224031      -0.36950231      -0.07450652
Fe      15.06527412       8.87062032       6.47779972       2.87100000       0.20231421       0.13171738       0.07913785
Fe       6.72376161       8.74066578      12.10520646       2.62100000       0.56004193       0.34790277       0.09579794
Fe      11.51142955       7.77537945      10.25084285       2.43100000       0.40182138      -0.18038076      -0.05742076
Fe       7.98036014      15.90273347      18.33638389       2.93100000       0.12897119      -0.06457603      -0.03191530
Fe      16.00982553      15.73969608      11.65354046       2.68300000      -0.10008923      -0.21392360      -0.07276311
Fe      13.65084419       7.78193024       8.24105526       2.63000000      -0.00727332       0.14645641      -0.10624775
Fe      13.06479858      13.11285413      15.30915548       2.57000000      -0.30662917      -0.21403061      -0.35365248
Fe      10.64508109      11.44135741       6.51689433       2.56000000       0.35319139       0.02678945       0.04442718
Fe      11.34208048      10.19677797      18.43455126       2.69600000      -0.00473096       0.46660188      -0.26843845
Fe      16.51750308      10.76283472       7.76512459       2.75100000       0.18659435      -0.09985756      -0.13779021
Fe       9.85831883      18.87359244       8.78658613       2.88100000      -0.24190980       0.59152852      -0.15833907
Fe      14.63926627       6.48392676      14.49672917       2.69700000       0.22334133      -0.19283152      -0.05813615
Fe      13.95740656      19.86159147      11.10824104       2.70500000      -0.10462685       0.41701716       0.37761772
Fe      16.49610834      14.42923602       9.44699353       2.31900000       0.40098884       0.18037950      -0.21411938
Fe       7.61194313      13.98813386      16.93115916       2.31500000       0.12082296      -0.08709903      -0.03587836
Fe       9.84730671       9.25513833      16.51183081       2.17600000      -0.34280097      -0.09402823       0.52717192
Fe      12.86980539       8.16445803      14.30057236       2.00100000      -0.46895051      -0.42614466      -0.08747725
Fe       7.66336797      12.39918889      15.24012699       2.20000000      -0.28861951      -0.07208049       0.13509415
Fe      11.31106109      16.47541157      11.86500960       2.37900000      -0.35689892       0.10052041       0.31829945
Fe      11.32933657      19.83699118      15.20306081       2.82600000       0.16850393      -0.10931909      -0.02204407
Fe      10.77930750       7.19603475      15.41391925       2.61200000       0.04021210       0.31948318      -0.24690004
Fe      11.63728712      12.91447534      17.67792908       2.19500000      -0.16042182      -0.15485517      -0.68173937
Fe      14.09816582      15.78697628      15.84018532       2.55200000       0.07938833       0.16528581      -0.02727114
Fe      14.88499603      15.95418119      18.12213421       2.84300000      -0.08310252      -0.52794282      -0.19246593
Fe      18.01902093      16.14590834      10.34368021       2.89800000      -0.02747043       0.24052529      -0.05183668
Fe      18.15801389      14.49100970      15.09340972       2.81800000       0.31877834       0.03064985       0.11125739
Fe      13.42286747       8.42576757      18.17123490       2.63200000       0.37679090       0.03010889       0.35479772
Fe       8.22846807      11.06562985       6.46672147       2.78100000      -0.27157469       0.30745610      -0.21282638
Fe       9.73545166      14.53218883      11.85779754       2.03600000       0.20007286      -0.02375136       0.52555133
Fe      11.34980892      11.60698190      13.67840008       1.98500000      -0.43570616       1.25081611       0.29182854
Fe       6.70107093      16.07519561      16.05725348       2.87300000      -0.34407526      -0.01732664      -0.12791453
Fe       6.58656451      11.81001997      17.29786690       2.80700000      -0.30280530      -0.17193100       0.38470384
Fe       7.28741051       7.41179630      10.01003210       2.95400000       0.03998783      -0.11068711      -0.26981514
Fe       8.96634490      12.62016741      13.13753146       2.61900000      -0.01927778      -0.15468007      -0.10606826
Fe      12.32508082       5.84249336      13.97318147       2.78000000      -0.26811559      -0.42290470      -0.20520173
Fe      10.02934864       5.98550565       9.72617301       2.90800000      -0.04813671       0.15783061      -0.07604031
Fe      15.52222743       7.15823632      16.95701808       2.89200000       0.16070714      -0.09802317       0.01947877
Fe      11.58476138      14.01613301      13.47811977       2.40000000      -0.14507273       0.12350722      -0.03416079
Fe      10.70249343      17.56346378      15.83469688       2.49700000       0.01931537      -0.13801472      -0.01300177
Fe       7.33469934      10.50288038      13.68062452       2.39200000      -0.33055122       0.10833505      -0.29142423
Fe      12.32654645      18.62783545      12.41729069       2.53800000      -0.08408217      -0.17250701       0.48778812
Fe      17.06563032      11.38871805      12.20426948       2.65200000      -0.13606528       0.20565113      -0.22941067
Fe      18.97559205      12.90985491      13.29828225       2.79500000       0.30636562      -0.01635522       0.09180788
Fe      10.51235375      16.52262157      18.13639139       2.85400000       0.10031305       0.07283120       0.12044765
Fe      11.61722950      20.48671008      10.94833167       2.86600000      -0.11864223      -0.10015325      -0.05176035
Fe      10.28634434      12.02007386      19.58592449       2.81800000      -0.19706239      -0.14438218      -0.00291498
Fe      16.71682521      15.96920563      16.67367363       2.79000000       0.38243348      -0.13044043       0.01654790
Fe       7.36153413       6.72147343      13.19056887       2.85800000      -0.06646852      -0.16419931      -0.23960808
Fe       7.68210113      14.89295681       7.31486641       2.63500000       0.32578985      -0.11006080      -0.23116145
Fe       5.00100584      11.64649580       9.83827749       2.83700000      -0.47446881       0.02096163       0.24910634
Fe      18.68137048      10.48707446      13.97596095       2.85800000       0.21684972       0.23159803      -0.00064067
Fe       6.09929312      12.62480246      13.40358689       2.31700000       0.17124962       0.15938916       0.22732030
Fe      13.88071501      17.36199508      10.84859416       2.47000000       0.32199689      -0.30107964      -0.08023175
Fe       5.00000000      10.60706830      12.43485369       2.96400000       0.30431168       0.01513100      -0.18433398
Fe       9.19355132      11.76929768      17.26625584       2.50700000       0.11899835      -0.17645779       0.20933644
Fe      12.91358100      13.40076665       9.96687742       2.12400000      -0.03702921       0.81000453      -0.02964476
Fe      16.36269413      15.83271456      14.28831668       2.06000000      -0.27916314      -0.00795211       0.13981685
Fe      12.27493501      16.28124092      14.16512226       2.49100000       0.15768429      -0.03873403      -0.01877709
Fe       8.71998461       8.41948333      14.09395262       2.46400000       0.31480450      -0.13437509      -0.02596207
Fe      11.34602532      17.17650442       7.63602455       2.66700000      -0.63779323      -0.10490951      -0.36991176
Fe      17.03312805      17.64936202      13.16844570       2.78700000      -0.10431085       0.54840431       0.08738170
Fe      17.46347893      12.17729454       9.55740558       2.46700000      -0.23330633       0.15288733      -0.36534777
Fe       5.56694138      11.07152245      15.21507441       2.84500000      -0.59792808      -0.08331027      -0.05894481
Fe      10.20798648      17.97793482      13.50670679       2.42300000       0.46788213       0.33423038      -0.20338420
Fe      12.21597360      16.01124249       9.64448372       2.10200000       0.07604660      -0.64901660       0.36945211
Fe       7.46242776       9.18571060       7.93442721       2.81500000      -0.06657317      -0.52160775      -0.06118170
Fe       6.16938317      15.83835309      11.25048497       2.70900000       0.08480228      -0.01527081      -0.15470392
Fe      15.93471650       8.84845497      11.21263371       2.23300000      -0.19447121      -0.59973880       0.47067629
Fe      10.96868109      14.26758875      20.00733231       2.85200000       0.18720382      -0.00150561       0.24792110
Fe      15.99574063      18.35191769      11.23222692       2.72200000      -0.14479937      -0.02414678      -0.41820882
Fe       6.46550764      13.62489816       9.45137612       2.59300000       0.41199925       0.04160056       0.00884795
Fe       8.22241685       9.67572541      10.40325838       2.40100000       0.21991881       0.01287293       0.16055839
Fe      12.77708661      12.51828258      19.55057165       2.54100000       0.27859550      -0.06100515       0.39006354
Fe      18.08127305      13.76500013      11.18624136       2.48100000      -0.21119759       0.30344830      -0.00401289
Fe      15.07011672       6.76212908      10.18644754       2.77000000      -0.21376884      -0.14066751       0.07089937
Fe      13.66364795       8.94681371      10.35939412       2.52600000       0.28738493       0.05754951      -0.28272686
Fe      16.22747913      10.20336546      14.23231512       2.26900000      -0.01484996       0.15640355       0.10596840
Fe       9.43808865      10.21332509      12.42962222       2.53400000      -0.24612325       0.04974929       0.14309901
Fe      11.32615183       5.64576555      11.74315600       2.71000000      -0.01908704      -0.15952482      -0.11701208
Fe      11.69055957      15.02352676      16.24893588       2.63000000      -0.34646802       0.05180381      -0.27691093
Fe      14.04855022      13.46105862      17.42525821       2.46900000      -0.05505700       0.63220282       0.32996795
Fe       5.90766633       9.41932424       9.87805334       2.75300000      -0.52692546      -0.07816321       0.30603426
Fe       6.33500497      16.04333683       8.88723738       2.79400000      -0.21169935       0.39166071      -0.31831662
Fe      15.74219759      13.94422509      15.67923427       2.29300000      -0.11434485      -0.04356555      -0.52655729
Fe      13.48401870      10.62626311      14.54701190       2.59300000      -0.15682759      -0.11163486       0.19588782
Fe       5.62280676      13.70740252      15.54437748       2.83200000      -0.06555715       0.03077066       0.30236682
Fe      14.06349520      13.57363289       5.96545006       2.78000000       0.05249522       0.00631441      -0.28268843
Fe       9.86155039      18.72257296      11.19465035       2.47800000       0.58208499      -0.08158329       0.28787691
Fe      11.56920592      13.64098559       5.75258445       2.72100000      -0.42318689      -0.11158511       0.39807413
Fe       7.14120030      11.33941841       8.90430736       2.27100000      -0.10576889      -0.04306411      -0.58192751
Fe       9.12108591       7.48546888      11.52337322       2.57900000      -0.28287940       0.18745265      -0.26221338
Fe      15.44862029      11.53511602      16.36688112       2.48300000       0.34998184      -0.08953711       0.03819608
Fe       7.78610100      17.63652985      10.10595164       2.84600000      -0.00902634       0.05408510      -0.05377140
Fe      19.17571019      11.48680419      11.28613270       2.88200000       0.05854183      -0.24070041       0.23588097
Fe      12.64106504      11.48983530       5.00000000       2.89900000      -0.04027708       0.49059837      -0.11737034
Fe      14.45004582      18.93988607       9.03153810       2.79600000       0.33023475       0.28252597      -0.13507691
Fe      11.36993589      11.35708804      16.02926652       2.16600000      -0.02189017      -0.74428014      -0.32429100
Fe      15.20163614      15.16684979       7.38925609       2.59800000       0.23868102       0.00094725       0.16225169
Fe      10.04342791      16.72103849       9.87262657       2.28000000      -0.33604078      -0.27180943       0.02802678
Fe      14.40612622      15.19953637       9.75509638       2.13000000      -0.16670774      -0.31867537      -0.67114505
Fe       8.89895586      12.93201312       8.18386173       2.46600000      -0.00037399       0.48407763      -0.21029092
Fe      14.10754613      10.23908494       8.23124908       2.27200000       0.24157000      -0.07048844      -0.08127271
Fe       7.66078842      14.75854147      14.14072219       2.69900000      -0.04353787      -0.01355970       0.36592008
Fe       8.63116350      17.84147332      17.04135643       2.82600000      -0.28276980       0.15200483       0.26220189
Fe      14.02718962       5.00000000      12.08830838       2.90600000       0.07291720      -0.19190415       0.13092311
Fe      18.79001614      14.11359375       8.83659949       2.94500000       0.04245929      -0.13115805       0.06147691
Fe      18.37706763      15.55840180      12.81110250       2.80500000       0.18516041      -0.06233271       0.03728570
Fe      14.86313938      12.77360009       8.50038031       2.56100000      -0.29855306       0.24365078       0.31331834
Fe       7.51896805       9.84958123      16.16083627       2.56100000       0.27159270       0.18199890       0.06552159
Fe      11.10313705       7.75389901      17.90008162       2.93000000      -0.37937331      -0.21933556       0.00395051
Fe      14.78927804      11.30977435       6.13455951       2.67500000       0.12461294      -0.15112774      -0.10751490
195
Lattice="24.37873149 0.0 0.0 0.0 25.204135320000002 0.0 0.0 0.0 26.455050309999997" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="22.107205960251406 2.850837332674283 3.106112097585816 2.850837332674283 16.578138802148498 -2.473984224949108 3.106112097585816 -2.473984224949108 16.749237933137344" energy=-1457.45421782 stress="-0.000489038143378206 -6.306397103057766e-05 -6.871095768769316e-05 -6.306397103057766e-05 -0.0003667284882153737 5.4727524332628185e-05 -6.871095768769316e-05 5.4727524332628185e-05 -0.00037051340800590965" free_energy=-1457.99155199 "energy_our GAP"=-1463.743287869393 "binding_energy_our GAP"=-4.025604597093179 "energy_GAP Dragoni"=-674725.3810240086 "binding_energy_GAP Dragoni"=0.6565867014451214 "energy_EAM Mendelev"=-693.5668057524003 "binding_energy_EAM Mendelev"=-3.5567528500123093 energy_Finnis-Sinclair=-716.547017249734 binding_energy_Finnis-Sinclair=-3.6746000884601746 pbc="T T T"
Fe       6.91663466      16.50915993      18.51289759       2.85100000      -0.06524221       0.04033318       0.16067333
Fe       7.01814682      18.86283596      12.97286796       2.90700000      -0.20486440       0.32207473      -0.42461094
Fe      15.82962205       7.55341092      12.60305219       2.71300000       0.12909415      -0.10785899       0.01946105
Fe      12.60701390      15.90819132      13.97637043       2.38500000      -0.04067195      -0.09045124       0.01471403
Fe       8.69113703      11.23875251      16.12073154       2.40500000       0.16421274       0.10977603       0.19019910
Fe       8.00621321      14.88188980      12.50081003       2.42700000       0.28634133       0.30735993      -0.13196009
Fe      15.71365291       9.77963866      14.58290618       2.40500000       0.46894677      -0.03038320       0.28437770
Fe      11.89598701      10.17639725      13.56574818       2.27000000      -0.01569785       0.43971418       0.16105987
Fe       9.67676377      13.21462603      11.93960598       2.36800000       0.41638988      -0.18253741       0.00171000
Fe       9.59592498       9.03088440      12.43813965       2.61700000       0.51450861       0.19052246      -0.16127972
Fe      12.63964489      14.66840422      20.13748132       2.57000000      -0.20034660       0.32427824      -0.20739987
Fe       8.80320604      11.17571244      10.75838461       2.33500000      -0.18709044      -0.36620541       0.35080324
Fe      18.79022756      13.69923611      12.76448748       2.69300000       0.08757251      -0.18162015       0.39479640
Fe      14.95189512      12.20810717      11.36505135       2.22200000       0.13301617      -0.02214557       0.29285920
Fe      11.54852025      14.82137934      11.72039864       2.03000000      -0.03338163       0.70751026       0.47755536
Fe      14.66591610      18.79432111      15.94844418       2.78700000       0.01611624       0.26270015      -0.04022079
Fe      11.81970306      15.11826358      16.04041150       2.44900000       0.03879839      -0.27766589       0.06273869
Fe      13.14565458      13.76514242       8.03981393       2.45900000       0.12567278      -0.03406544       0.38252195
Fe      11.92284622       8.65435484      11.60019334       2.07900000       0.46060970      -0.18290273      -0.09244003
Fe      14.67036194       6.02858262      10.59585058       2.91600000       0.04013575      -0.06941252       0.28831822
Fe       7.93536866      13.32957251      10.22886419       2.31100000       0.00621225       0.27212134       0.39873558
Fe      11.18150208      18.16972482       8.66454888       2.81300000      -0.23683418       0.08826889      -0.51692721
Fe      16.19517434      13.55116160      13.48141128       2.51600000      -0.59107450       0.24535308      -0.25887603
Fe       8.04343357      10.98293873       6.69026986       2.88900000      -0.43578500       0.06591039       0.11184281
Fe      19.37873149      11.10566765      13.72576310       2.88500000      -0.18539134      -0.19510869      -0.19127882
Fe      12.40433815       6.97404057       9.76400358       2.53000000      -0.19668355      -0.23424287       0.15096378
Fe       6.55401125      15.80668119      16.19879803       2.71000000       0.00404278       0.02589189       0.25729755
Fe       7.98257497      10.44907893      13.78610183       2.26400000      -0.51807488      -0.01943678       0.09887888
Fe      12.51723632      17.15112538      20.39577729       2.89700000       0.27474622       0.10241460       0.06995196
Fe       8.50062429      13.11063303      14.29473319       2.23500000       0.66119924      -0.52897098      -0.83753817
Fe      12.29385481      20.20413532      16.69221966       2.93200000       0.41771629      -0.15953110      -0.04861994
Fe      11.48896278       5.38665080      13.73834191       2.91000000      -0.14177962      -0.14219807       0.20332600
Fe      17.20086796      11.39105116      13.08307745       2.51900000      -0.53025133       0.19812572      -0.01191317
Fe       6.37692271      14.44327878      14.14349393       2.61300000       0.12752329      -0.27246963       0.01631162
Fe      14.07479482      16.30799280      15.91526741       2.45400000       0.23734081      -0.13112902      -0.16546575
Fe      13.06397117       6.63747527      15.25562931       2.62200000       0.34908981       0.17101411      -0.03028108
Fe      14.86504929       7.65052452       8.77936204       2.64100000      -0.39160986       0.12646115      -0.37555587
Fe       6.68804145      11.77313551      17.54079261       2.82100000      -0.46661285      -0.23281642       0.26596524
Fe       8.60496101      14.85775840      19.88099693       2.80300000       0.11696607      -0.20232333       0.14516275
Fe      14.14883265       8.32512736      10.93391137       2.20300000       0.03865763      -0.06742199       0.65899412
Fe      13.22697864      13.90297780      10.43109069       1.65900000      -0.32267400      -0.05214105       0.85360543
Fe      19.08543855      11.86888447      11.29732645       2.84300000       0.04492832      -0.06807711      -0.07323766
Fe      14.93658307      13.17195377       6.34715170       2.78900000       0.17034658      -0.16485493       0.12923716
Fe      11.11168203      17.62296567      10.98426103       2.55500000      -0.18374027      -0.06407504       0.25492310
Fe      15.49583346      17.14445624      11.13741731       2.64800000      -0.08349587       0.13580763       0.21863988
Fe      10.84852000      13.40231717       9.75396552       2.49300000       0.03512778      -0.49578302       0.11609287
Fe      18.04080437      12.77076076       9.02413738       2.70300000       0.01294513       0.03382389      -0.22371532
Fe      10.13317785       6.13331936       9.53582851       2.89300000      -0.27996639       0.01355896       0.08682811
Fe      16.34784871      11.50712226       7.62400509       2.73300000       0.09546224      -0.15300075      -0.03987920
Fe       6.67891847      13.23864381       8.37066674       2.97300000       0.37514198      -0.15575355      -0.34445891
Fe      12.83189295      10.12419667      17.86051397       2.70900000       0.10820403       0.23555278       0.01709810
Fe       9.10907136      17.14228416       9.14166773       2.70400000       0.15967998       0.35612288      -0.33507131
Fe      12.34301623      18.00480576      15.89703767       2.57800000       0.06376636      -0.02971006      -0.13945547
Fe      14.37839639      17.84918068      13.74208754       2.48500000      -0.41558530       0.07818521       0.25148243
Fe       8.19334166      17.35459167      11.44901337       2.44100000       0.12995609      -0.03913282       0.21734713
Fe       7.44907764       8.16921555      13.39079900       2.80600000      -0.15199513      -0.14672813       0.17591707
Fe      12.37389356      12.63153633      16.92612376       2.26100000       0.09356883       0.12053904      -0.47409353
Fe      10.46537609      13.09234774      20.23292164       2.64900000       0.05127646       0.25595854       0.28224821
Fe       7.32610933      12.28974367      12.48893377       2.35800000      -0.36199491       0.48544600       0.01080806
Fe      12.51954647      12.27169202       5.89494907       2.69300000       0.28622886       0.10707789      -0.25599723
Fe      10.75898451       9.13903889      19.37137192       2.78300000      -0.14205319      -0.41675053      -0.06277006
Fe       9.52092022      15.36429594      10.64504187       2.26600000      -0.14445385       0.07299352       0.43765772
Fe       7.40798808       9.36089631      15.87942387       2.92800000       0.03020215       0.13183615       0.10585563
Fe      10.78456705      19.93603637      14.67746431       2.72600000       0.29718880       0.13340185      -0.12391207
Fe       7.17177087      15.63877730      10.04140898       2.76800000      -0.36748249       0.22745708      -0.22252227
Fe       7.65315956      17.02514118      14.14734393       2.46000000       0.13897979      -0.09388925      -0.38280310
Fe      13.37381864      10.40782828      11.70267513       1.57600000      -0.16526792       0.00164501      -0.73419487
Fe      11.96247709      10.77668018      20.53873754       2.81200000      -0.20694343      -0.22898745       0.08948658
Fe      10.26748504      11.64604616       6.13314763       2.47900000       0.02201881      -0.14612761      -0.11509573
Fe      16.01398278      14.55952156      16.07007658       2.45100000      -0.30380184      -0.25177361      -0.08712531
Fe      10.00205710      19.20023207      16.83460409       2.65200000       0.24000961       0.25515228      -0.13492703
Fe      15.79220708      10.36865413      17.27921216       2.48700000       0.11570528       0.13239831      -0.22069656
Fe      10.09194440       8.49901082      10.12634086       2.38000000      -0.13853110      -0.09823690      -0.07480211
Fe      11.87128687      18.02368645      13.34883876       2.34900000      -0.20993334       0.11836489      -0.25628452
Fe      15.35753441      13.11563913       9.10032342       2.69800000      -0.10581593       0.07684660       0.23260158
Fe      13.91750194      13.83389090      15.35792721       2.40700000       0.18606501      -0.24834642      -0.36656589
Fe      10.56121792      16.29016381      19.45980484       2.27800000      -0.03970267       0.04962376      -0.15777503
Fe       8.40127515      10.25724152      18.34728463       2.76300000      -0.25275404      -0.35636349       0.11423824
Fe      15.63202885      16.57300851      17.62831282       2.65800000       0.08309286       0.10234956       0.08404103
Fe      10.75469875      13.76198024       5.00000000       2.84500000      -0.23834370       0.09838087      -0.35008276
Fe      16.55279145       8.25677251      10.39918342       2.68200000       0.20987959       0.03134890       0.02557577
Fe      14.40607397      10.65300470      19.65770919       2.75300000       0.06662118      -0.02431311      -0.03899762
Fe      13.62337228      13.96259798      12.97686742       2.28400000      -0.39698482      -0.15954189      -0.10250780
Fe      14.60528342      16.05103387      19.69824125       2.84000000       0.28219638      -0.22548470       0.27029707
Fe      16.76494200      17.64203150      13.15313649       2.86400000       0.35047943       0.28505858      -0.09038627
Fe       8.69071004      13.50795765       6.33684953       2.84100000      -0.53757510       0.26483030      -0.13376165
Fe      10.04057067      17.60757884      14.94533576       2.36400000       0.40414376      -0.51862620      -0.29816628
Fe      17.34933535      12.61839804      17.18535977       2.66500000       0.12386161       0.08914619       0.12876124
Fe      14.93997672       8.47430525      18.53088344       2.74200000      -0.05813658       0.09292892       0.38013687
Fe       7.27661337       9.54180573      11.34551946       2.71500000      -0.18975247      -0.14945730      -0.53516982
Fe      15.70124313       9.89838237      12.06319161       2.37200000      -0.11409505      -0.36064418      -0.02727308
Fe       9.84481781      10.08673511       8.26720692       2.36800000      -0.07263212       0.19367937       0.49926491
Fe      16.86851359       9.27104408       8.31436973       2.83600000       0.16853507      -0.12845899      -0.16633268
Fe      10.12218394       8.96435082      17.12760050       2.58900000       0.10501689       0.18323814       0.25496986
Fe       9.45592119      19.24856179      10.45083807       2.92500000      -0.14568962      -0.07794578       0.22142451
Fe      11.39703116      19.90585601      12.00845696       2.85800000       0.04567443       0.31341570       0.03024921
Fe       6.13106740      16.35275608      12.40725265       2.87700000      -0.15205614       0.09231986      -0.08253409
Fe      12.54281095       9.38269741       9.09641200       2.70300000      -0.08936437       0.17013459       0.16931968
Fe      15.09644115      15.36512321       7.31557814       2.65900000       0.03463555      -0.16816632      -0.37569983
Fe      13.55146582      18.81152212      11.63736424       2.79800000       0.09810637       0.29945823       0.08972664
Fe      13.12270846      19.89207948      14.15633295       2.86600000       0.01515186       0.18167527       0.03716467
Fe      10.01876415      11.50160251      13.53449127       2.30900000       0.36941638       0.23521675       0.08348699
Fe      12.88875716       7.54967882       7.38553353       2.85100000       0.05787744      -0.11874133      -0.19871766
Fe      12.48161781       7.64414458      17.73374113       2.71100000      -0.18440324      -0.03686535       0.20448808
Fe       9.63647711       8.99609015      14.83243571       2.45200000       0.18156221       0.00612898       0.34544244
Fe      13.08692089      11.73475712       9.86924445       1.56700000      -0.17570062       0.57122674      -0.35502676
Fe       8.84439956      12.78483676      18.30053718       2.35600000       0.13083512       0.44091184      -0.34145019
Fe       9.41617916      18.81278763      12.90304144       2.41100000       0.13344738      -0.00218061      -0.28924505
Fe      10.67483806      11.32619372      18.22909894       2.49900000       0.20562430       0.27804537      -0.22689153
Fe      14.92779464      10.18783320       9.52837488       2.43300000      -0.20208359       0.26215311      -0.10425784
Fe      13.88308635      11.38926741       7.62139511       2.14700000       0.17715063       0.17773215       0.25964683
Fe       7.53926315      12.51179295      20.07821080       2.84800000      -0.29561823       0.00459131       0.10852799
Fe       8.75884119      15.27972558      17.58463792       2.36100000       0.25064636       0.19400445       0.33594294
Fe       5.00000000      12.69430736      13.20291673       2.88400000      -0.15948315      -0.20496397      -0.14637636
Fe      12.16944796       5.00000000      11.09019061       2.90900000       0.20878080      -0.09722993      -0.05006118
Fe      16.34963151      14.38400622      18.55426675       2.68700000       0.10545485      -0.16359152       0.06151271
Fe       8.31282387       7.20782882      11.25418263       2.89900000      -0.19272651       0.06411122       0.23467423
Fe      12.11509787       8.90467789      15.69945602       2.06200000      -0.06102582      -0.13737728      -0.11091519
Fe      12.17270707      12.48543071      14.49341642       2.28100000      -0.25811303       0.21120322       0.11512794
Fe       6.34868756      11.82719877      15.06746304       2.66800000       0.29641504       0.15835652      -0.38247697
Fe      13.28216761      16.37834591      11.65738106       2.53600000      -0.05421653      -0.23015907       0.11510741
Fe      14.32149117       8.67504583      16.25465271       2.17800000      -0.01936200      -0.32203032      -0.05478126
Fe      15.22761406      14.70427105      11.44722238       2.25400000      -0.08077071       0.10746843      -1.00149870
Fe      12.83711363      16.38928062       7.43156281       2.77700000      -0.07413016       0.09001818       0.01200095
Fe      15.66710885      17.28537804       8.74308859       2.84200000       0.26654998       0.41064259      -0.42102863
Fe       9.40369348      11.00893566      20.35557822       2.73300000      -0.02470781      -0.09724802       0.29981397
Fe      13.64908037      10.90776005      15.63573696       2.39000000      -0.15686915       0.00534548       0.09831537
Fe       8.14017398      17.58930135      16.51646037       2.44400000      -0.24142550      -0.45576979      -0.02933586
Fe       5.92230474      14.08518141      11.42554131       2.73700000      -0.42178954       0.04009763       0.27211529
Fe      14.19855128      15.62081450       9.41896415       2.05900000       0.35600930       0.19520894       0.12651411
Fe      17.02401900      10.93543346      10.18278627       2.47900000       0.18492185       0.06944760       0.31184122
Fe      10.36662553      16.32649543       7.10046895       2.88500000       0.14680337      -0.01878507      -0.16139514
Fe      15.78675186      12.13710661      15.43389208       2.39100000       0.37994656      -0.34065632      -0.52812070
Fe       9.18875974      12.37531299       8.36040326       2.41400000      -0.12519081       0.19647886       0.02325982
Fe      17.02605684      14.04289322       7.36919063       2.84800000       0.17465531      -0.08505586      -0.20221368
Fe      18.96734164      14.48059343      10.44154623       2.85500000       0.32473810       0.09141319      -0.00122727
Fe      17.37910365      15.62492183      11.94302998       2.57500000      -0.05201128      -0.08926846       0.37769254
Fe      10.96017604      10.79536229      10.76167974       2.40000000       0.82513503      -0.14876199      -0.12101983
Fe      10.80376448       6.84974526      15.96280261       2.82900000      -0.49860564      -0.28805556       0.00720789
Fe      11.55762020      18.51029763      18.53604553       2.74600000      -0.11494527      -0.03434463      -0.18493790
Fe      13.02701449       8.55506032      19.93728401       2.85500000      -0.00302094       0.08282126      -0.03062228
Fe       6.60514468      14.13053195      18.33189065       2.69500000       0.10711694       0.10651018       0.23992867
Fe      10.63326611       6.60433308      11.79336658       2.35400000       0.13281569       0.03234356      -0.18268160
Fe      14.65373762       9.34243793       7.14303233       2.76400000       0.19706735      -0.30990884      -0.21195588
Fe      10.77804236      15.24399184      21.45505031       2.88000000      -0.23239905      -0.20350346       0.13380148
Fe       5.85324191      11.66982463      10.82159814       2.85600000       0.11454214      -0.03381795      -0.07671660
Fe      11.01928601      14.26850079      18.22099565       2.54800000       0.58449533      -0.31582084       0.09163892
Fe      17.75395842      10.58263707      15.67366828       2.76300000       0.15306277      -0.00206779      -0.36496048
Fe      18.21784398       9.53431604      11.75290587       2.79700000       0.17990395       0.06750233       0.00953298
Fe      12.71364999      12.42180798      19.22297374       2.18600000       0.13702772       0.56288846      -0.35419212
Fe      11.50376222       7.78556516      13.73103347       2.17800000      -0.29618024      -0.24246868       0.00283153
Fe      11.00768237      10.86017194      15.81346368       2.21200000       0.39347594       0.60898382       0.33199167
Fe      12.70225067      16.34072825      18.05915353       2.35300000      -0.44790437       0.85838222       0.16447222
Fe       5.30248678      13.68752970      16.26124866       2.88400000      -0.49195412      -0.13456319      -0.00059995
Fe      12.06076612       9.82407556       6.70448310       2.66400000      -0.11585118      -0.35159977      -0.05042443
Fe      15.45124486       7.07245330      14.88211903       2.71900000       0.07808236      -0.28759127      -0.38068522
Fe      10.95958429      14.02233498       7.26297634       2.35000000      -0.34000634       0.10825227       0.10548061
Fe      12.96016108      14.60363138       5.79448831       2.78800000       0.16856856       0.37886171      -0.21299761
Fe       7.66749927      13.59695924      16.26766817       2.11000000      -0.47539415      -0.06934196       0.37164667
Fe      14.60105845       6.50368421      17.18256413       2.89800000       0.30329464      -0.18914241      -0.07644462
Fe       8.96535736      17.83896988      18.70364935       2.78800000      -0.20030117       0.05587643       0.49223541
Fe      17.70946515      15.35104190      14.34394223       2.64400000       0.14436012       0.44588299      -0.00101733
Fe      17.67566721       8.72542584      13.90646155       2.83300000      -0.11273871       0.16764210       0.32176263
Fe      18.04043313      15.21983354      16.80894344       2.93900000      -0.01996322      -0.07351023       0.00864784
Fe       7.30008648      10.89292722       9.01103601       2.57000000      -0.13046615       0.05902104      -0.32745986
Fe       8.98903912      15.39420798      15.17247990       2.51500000       0.21783929      -0.25610232      -0.05841283
Fe       8.10129889       8.56304383       8.84804971       2.95100000       0.16620907      -0.03679791       0.15161473
Fe      14.72528076      12.40774790      17.63816733       2.42300000       0.05725233      -0.44253348      -0.38886193
Fe       8.34146552      19.42312278      15.01831045       2.80200000      -0.45989096       0.40127476      -0.12540636
Fe      18.08383069      12.97079336      14.91232869       2.58000000       0.25034728       0.28988895       0.65628133
Fe       5.76031709      10.34503672      13.08298940       2.87700000      -0.32046013      -0.11986500      -0.11010514
Fe       8.91126376      14.83673006       8.39970347       2.52200000       0.11851555      -0.28894673      -0.09103771
Fe      10.78855928      14.20677686      13.88092444       2.32700000      -0.37157771       0.03325689      -0.01704221
Fe      13.91099596      14.49362906      17.83787758       2.43300000      -0.33072471      -0.22445429      -0.30291443
Fe      15.27166307      15.72723056      13.68033059       2.47200000      -0.28896004      -0.27462373      -0.08454410
Fe      13.95922461      18.31682160      18.12873688       2.80000000      -0.33201050       0.03468582       0.29448935
Fe      14.78121112      13.28992933      19.97797689       2.75300000       0.12299936       0.14500377       0.37917722
Fe      16.77752589      15.22991088       9.51058499       2.63300000      -0.17170656      -0.06366831      -0.13118714
Fe      11.54874903      15.77300377       9.33590490       2.62900000      -0.00212081      -0.32610038      -0.28736710
Fe      16.50324045      11.74995350      19.19891273       2.85800000       0.17915853       0.12741754       0.31357169
Fe      13.82394041       8.72869103      13.65163324       2.58900000      -0.12483109       0.09724751      -0.17878437
Fe      13.36667414      17.80591867       9.47868730       2.63300000       0.02032927       0.04913843       0.28070206
Fe      16.39200241      17.09564510      15.40429729       2.66100000       0.21967291      -0.04849367       0.44997805
Fe      14.34922271      11.61898160      13.53200447       2.24700000       0.17804642      -0.16785748       0.07072830
Fe      13.30506373       6.54713985      12.52704933       2.63400000       0.06737261       0.04573057      -0.22505337
Fe      10.49000788      16.78817943      17.07727675       2.24500000       0.09795411      -0.29834374       0.22755721
Fe      17.04887814      13.24508853      11.15437862       2.26900000       0.34449183      -0.25838831      -0.17698227
Fe       9.32705844       6.77653014      13.92604562       2.79900000      -0.40866512      -0.27685637      -0.46519786
Fe      16.72346646       8.28470080      16.45192019       2.88800000       0.17529023      -0.02331968       0.09406493
Fe      12.10248844      12.42814862      12.04423021       2.26200000      -0.17097211      -0.15310230       0.45749798
Fe       9.77649709       9.26939308       6.09670200       2.80700000      -0.18358139      -0.13402360      -0.30042230
Fe      11.57218654      11.73967827       8.14839786       2.19200000      -0.03296406      -0.11737356       0.36740024
Fe      10.13687150      13.25826575      16.15676821       2.42800000      -0.24994741      -0.11037439      -0.21624985
Fe       9.97082831      16.35654446      12.89858190       2.52500000       0.33533292      -0.51030688       0.30476347
Fe      10.62359455       7.84992241       7.89231568       2.61800000       0.24028290      -0.01878103      -0.09676593
196
Lattice="25.263806790000004 0.0 0.0 0.0 25.97305728 0.0 0.0 0.0 25.54491092" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="17.16362477436836 -4.270957405270325 3.375104947033471 -4.270957405270325 24.375721050324007 -0.3361544699759159 3.375104947033471 -0.3361544699759159 9.663717257292383" energy=-1465.54924564 stress="-0.00039579357342223924 9.848837384807757e-05 -7.78299960073915e-05 9.848837384807757e-05 -0.0005621046757943056 7.751729640018474e-06 -7.78299960073915e-05 7.751729640018474e-06 -0.00022284553735512855" free_energy=-1466.07796079 "energy_our GAP"=-1472.305269608818 "binding_energy_our GAP"=-4.030990341502348 "energy_GAP Dragoni"=-678183.9087960657 "binding_energy_GAP Dragoni"=0.6647621455285844 "energy_EAM Mendelev"=-697.835883257402 "binding_energy_EAM Mendelev"=-3.560387159476541 energy_Finnis-Sinclair=-721.1593095592115 binding_energy_Finnis-Sinclair=-3.6793842324449564 pbc="T T T"
Fe      10.20356637      16.45150055      15.64600174       2.33300000      -0.55657387       0.63669016       0.16678831
Fe      19.46502947      14.96760083      13.79412607       2.64400000      -0.05768990      -0.14306308      -0.09599020
Fe      16.70268739      16.43280366      18.12948225       2.88300000      -0.04170812       0.19783978       0.45898441
Fe       8.50646793      10.50621180      17.70036224       2.67600000       0.28616321      -0.16270576       0.61266334
Fe      14.41757105      18.04958932      17.85948968       2.65300000       0.24652646       0.10559506      -0.08640917
Fe      10.89036459      13.41951151      10.60120095       1.76000000       0.65326215      -0.07957354      -0.08636780
Fe      15.50709420      14.74589690      12.11399058       2.40800000       0.25676070       0.62534878       0.08374705
Fe      13.32498296      13.49021700      11.17778948       2.19200000      -0.51659375       0.02309013       0.75244961
Fe      10.32686387       5.45694059      12.71974932       2.93100000       0.04715581       0.09603962      -0.26384968
Fe      10.85519154      10.16298151       6.16724081       2.98700000       0.34257875       0.25280231       0.23278440
Fe       5.00000000      11.82890794      12.56440229       2.84100000      -0.32263991       0.00671183      -0.12646283
Fe      17.89830634      17.17116901       9.62584601       2.66500000      -0.01459333       0.17813219      -0.03671651
Fe      11.36935086      17.89591785      11.89456005       2.23000000       0.12504580       0.44340900       0.17056124
Fe      16.59335834      11.65656250       8.19819003       2.55800000       0.17658864      -0.02635012      -0.00057254
Fe      12.71463499       9.13259489       9.97874863       2.58500000      -0.03503138       0.00375462       0.14479886
Fe      15.61048671       7.97600043      16.52246711       2.79200000       0.06989743      -0.20869362      -0.14117118
Fe      17.03965780      15.19033852      14.08336729       2.31000000      -0.16615068       0.49693224       0.29738143
Fe       7.74209537       8.58463342      10.39657398       2.62500000      -0.23494013      -0.02565770       0.49051695
Fe      17.21775479       7.81633120      12.56709311       2.72600000      -0.12081640      -0.02381237      -0.00447741
Fe       6.08840796      13.05917776      14.31653787       2.71600000       0.01687339       0.23400070      -0.25275283
Fe      17.45871583      13.35381441      10.48832942       2.37400000       0.18441271      -0.46694313       0.06926674
Fe      18.51503527      15.86631038      16.14599876       2.75300000       0.26975485       0.09234601       0.01880162
Fe      18.20288324      14.13449385      17.81836329       2.84600000       0.13628957      -0.19178832       0.38065028
Fe      19.89974401      12.39533534      14.27852721       2.86400000       0.09383483      -0.20773085      -0.59190431
Fe       8.00433588      14.32618321      12.93320828       2.33400000       0.18758135       0.00801960       0.30601639
Fe      15.11490150      12.98435978       9.74078035       2.48100000      -0.24142907       0.23137318       0.13457549
Fe      16.86264164      16.20982821       7.44326845       2.91600000      -0.00299192      -0.18148298       0.13805072
Fe      14.10638102      13.72443816      16.43903378       2.42300000      -0.26929503      -0.23235181      -0.23875496
Fe      12.66986217       9.77139533      14.34407018       2.29100000      -0.96144523      -0.83360030      -0.06158169
Fe      11.86960870      19.99955660      13.06772483       2.84500000       0.19095388       0.29435384       0.00292238
Fe      14.62738118       8.23389250       8.43505851       2.80300000      -0.33584186      -0.56686713      -0.12225435
Fe       7.35872968      12.54394077       8.16572532       2.68700000       0.19559794       0.27424838      -0.14643028
Fe      10.75696691      13.78286240      19.03958831       2.73400000      -0.45413521       0.14442999       0.22821993
Fe       9.07268911       8.67939940       8.39164470       2.71100000      -0.44910497      -0.15484149      -0.32999657
Fe      13.47676414      16.12223303      12.67725090       2.63400000      -0.30168878       0.01698154      -0.17806553
Fe      15.14915101      17.47457671       8.55811149       2.64000000      -0.07532755      -0.32684337       0.27500878
Fe       9.70841117       6.53005129      14.89968824       2.74500000      -0.11860160      -0.05268878      -0.00078189
Fe      14.24916759      15.86318546      17.16709479       2.40200000       0.09104263       0.20454475      -0.12398119
Fe       9.25073768       6.66605677      10.33317703       2.91700000       0.22902466      -0.02809809      -0.40967353
Fe       8.81077969      10.82265128       7.34236755       2.59400000      -0.05783433      -0.12627937      -0.15956462
Fe       6.75258210       9.53917653      16.22822509       2.87300000      -0.13075945       0.07698704       0.53502340
Fe      14.01373643      10.62217797      11.52114149       2.40100000       0.23013984       0.10572597      -0.10006660
Fe      11.75376819      12.18831535       7.14264830       2.36800000      -0.34170985      -0.42398623      -0.61074489
Fe       6.28660811      10.31332610      11.22219485       2.56900000       0.04665780      -0.48296994       0.11748707
Fe      17.86842001      11.27134899      14.77597093       2.37500000      -0.08925115      -0.31984492      -0.27001963
Fe       9.72885949      18.52809534      14.00624544       2.81500000      -0.14615805       0.08822040      -0.21586997
Fe      19.04343437      12.04273064      16.90097288       2.75800000       0.48077594      -0.22092499       0.01139434
Fe      12.59239806      11.71635387       9.51315995       2.25600000       0.26752106       0.06053357       0.05346704
Fe      18.38691917      17.16995800      14.06378120       2.70200000       0.00717363       0.18488847      -0.42101277
Fe       9.61283935      15.55213859      11.46001786       2.44400000       0.01030102      -0.19977477       0.09847630
Fe      15.57580513      17.32010387      10.95006718       2.45300000      -0.07559487      -0.27567762       0.03463588
Fe      14.31249598      11.09728013      13.79816353       1.99000000       0.25833102       0.62295124      -0.02393442
Fe      10.80608335      10.33047861       8.62072175       2.29000000      -0.18180272      -0.13248783      -0.42748766
Fe       8.30486866      16.54241436      13.75843562       2.41200000       0.20308807      -0.18215480       0.03582948
Fe      11.06956440      10.42014131      16.46299056       2.73500000       0.57654947      -0.14749048      -0.11105244
Fe      17.68109417      13.11155089      12.89909896       2.47900000       0.15635209       0.22263886       0.21285404
Fe       9.26075989      12.88122093       6.23660545       2.84200000       0.00598576      -0.08626568      -0.03367444
Fe      10.20872808      17.10770738      17.99023605       2.82500000      -0.09262289       0.02337249       0.23931478
Fe      11.55454456      14.86943564      17.06156544       2.49000000       0.45395182      -0.24620861      -0.23454971
Fe      11.40885138       9.49187052      12.32480950       1.82100000      -0.33754453      -0.45015525       0.02785752
Fe       8.73220830      10.46196841      15.38879187       1.95400000       0.02407540       0.36079290       0.00912155
Fe      20.26380679      14.06805016      16.01993760       2.87300000      -0.02542095       0.06622782       0.28060803
Fe      17.19658351      13.85828266       8.08153351       2.65700000       0.29865077       0.22294421      -0.15211610
Fe      15.78605935      10.27990123      15.50634369       2.32200000      -0.09629651       0.17195465      -0.09024618
Fe      13.53497547       9.12970200      16.48464862       2.37500000       0.00639085      -0.22367311      -0.26483448
Fe      13.26678743       6.68726090      16.91858573       2.81000000       0.14112317      -0.15198122       0.13150498
Fe      16.74940585       9.23626691       8.80546150       2.77500000       0.27902540      -0.17896420      -0.53192608
Fe       8.03757668      17.16957486      16.03078197       2.93900000       0.40248779      -0.19006619       0.19202614
Fe       8.99988975      17.80563317      11.67781929       2.81700000      -0.21633333       0.20871931      -0.08700867
Fe      15.44202417      10.03156511      17.94657118       2.51300000      -0.30868863       0.25129828      -0.16272243
Fe      14.26154724      19.95393212      14.10332257       2.72100000       0.30398874      -0.34409857      -0.25409102
Fe      12.81340432      10.39402869      18.48318955       2.36500000       0.13903956      -0.17413906      -0.48631642
Fe       8.40260386      12.46413122      14.36253248       2.13200000      -0.37395183      -0.14457621      -0.45915401
Fe      18.06292979      13.55088243      15.36567397       2.17700000       0.57228469       0.13208264       0.04739359
Fe      10.70118309      16.33863244      13.37872426       2.16500000       0.03226262      -0.76400390      -0.53955023
Fe       7.14997909      16.00257618      11.40846601       2.75800000       0.02335565       0.35100987       0.18687100
Fe      17.47342270       8.67231847      14.94393423       2.57400000       0.21089049      -0.05981186      -0.23914588
Fe      13.92048119       8.28816092      18.71232338       2.84200000       0.16887023      -0.31133553       0.22165600
Fe      11.59298039       7.95741527      15.73093828       2.18600000       0.37717906      -0.24657182       0.33320219
Fe      14.64787072      10.45963627       9.16580011       2.32400000       0.16061072       0.44577536       0.16030874
Fe      10.50217308      18.81679403      16.33477103       2.82400000      -0.05816885       0.08670264      -0.09103196
Fe      14.09307749      15.36403104      10.13128178       2.03100000       0.16464503       0.53068752      -0.14439366
Fe       7.17423043      12.12619721      16.37827581       2.82100000      -0.14610129      -0.04421909       0.16962655
Fe      14.30918649       5.00000000      14.25620904       2.81900000      -0.01136573      -0.63940399       0.00890259
Fe      10.83433519       6.19126113      17.11449073       2.88900000      -0.24017817      -0.06480009       0.11260468
Fe      12.36321392      16.54798243      18.90659400       2.68900000       0.21255686      -0.11518078       0.24164155
Fe       6.06565612      12.44328839      10.12462191       2.68200000      -0.13645771      -0.22117167      -0.14719927
Fe      14.52593844      10.62149333      20.15256847       2.90500000       0.09615587       0.04059519       0.17302050
Fe      10.07715516       8.95145799      10.46747708       2.15000000      -0.06499244      -0.18346885       0.38436490
Fe      10.51031319      11.22224115      18.78156389       2.71700000      -0.26662072      -0.11471090       0.08971834
Fe      10.82918276      11.10488923      10.88967981       1.51800000      -0.10301299       0.41029027       0.18391384
Fe       9.35449185       8.40836849      16.65350651       2.75300000      -0.08246773      -0.26360343       0.26606672
Fe      11.91067192      15.66895411      10.85178692       2.13300000       0.23993868      -0.27359601      -0.19475500
Fe      13.71166122       7.15169350      14.57458450       2.34500000      -0.01935881       0.57474551       0.16779072
Fe      11.62132325      14.22273427      12.85218931       2.34100000      -0.04667564      -0.50530289      -0.01836392
Fe      16.10708303       6.60977598      14.56791300       2.75600000       0.50401480      -0.22414480       0.10878136
Fe      10.90745397      14.54755270       6.83102827       2.41300000      -0.15780560      -0.03571190       0.07028954
Fe       5.84129402      14.04295340      11.93345614       2.64200000      -0.18148496       0.04202632      -0.37170518
Fe      15.46164581       8.77046611      10.92859776       2.48500000      -0.46057373       0.19698292       0.45786140
Fe      12.06672870      19.70431731      10.58601834       2.87000000      -0.05016978       0.37308589      -0.29605309
Fe      13.28921231      14.27331344       6.09806377       2.64500000      -0.45931910      -0.09290644       0.57540031
Fe      15.87830588      17.21603438      13.28132625       2.48900000       0.16760691      -0.28142808      -0.21942073
Fe      18.93406617       9.51113818      13.31921350       2.72400000       0.41981061      -0.37724172      -0.34083109
Fe       6.77954223      10.22506670       8.73828344       2.83100000      -0.00927256      -0.00560097      -0.08914611
Fe      10.77450244      17.58954493       9.63159049       2.58600000      -0.08870069      -0.15386500      -0.36353104
Fe      12.03522576      12.91814885      15.18616671       2.46600000      -0.12299162      -0.07359862      -0.27607107
Fe      14.42283202      12.21587209      18.33812694       2.32600000      -0.13942216       0.08904543       0.11982401
Fe      14.85513074      14.81801643       7.94019383       2.32500000       0.19014125       0.13290594      -0.66982377
Fe       9.68798998      12.73262338      12.28602801       1.90600000      -0.56769674      -0.16459239       0.32249783
Fe       9.17609536      14.93531321      17.46504916       2.68500000      -0.22868445      -0.12339301      -0.24201656
Fe      16.79154819      19.05985606      14.32040184       2.78500000      -0.10143258       0.36112814       0.09431948
Fe      12.86950652       5.62327861      12.45081177       2.71800000       0.11150293       0.04603867       0.09187436
Fe      11.52795913       7.35359338      13.46762632       2.11800000       0.24961866       0.19198076      -0.33869363
Fe       8.25130832      13.79898651      10.29375132       2.64500000       0.52915757      -0.11258722       0.29137795
Fe      13.20109542      17.54802864      10.11733862       2.25400000      -0.33839563       0.28350362       0.50921178
Fe      10.54858416      11.44844250      14.16876293       2.28800000       0.23784458       0.06961971      -0.31993831
Fe      13.44653848      11.69197218       5.50828456       2.87900000      -0.04932247      -0.02580642      -0.05468719
Fe      12.97136897       9.92707632       7.48283557       2.58200000      -0.41874070       0.28582150       0.09198443
Fe      13.81191598      11.44347564      16.13609059       2.34100000       0.00835506      -0.18699502       0.06958612
Fe      11.93610851       5.45598238      14.96635747       2.85100000      -0.05504755       0.03987237      -0.11280172
Fe      19.85141958      16.46112561      11.78269418       2.90100000       0.05481303      -0.14414535      -0.20623828
Fe      10.20861062      16.80514331       7.39310979       2.86900000      -0.21667625       0.38903686       0.15843269
Fe       8.43230747      14.72641439       7.79785447       2.73400000       0.19451614      -0.05146351      -0.19917232
Fe      18.95105286      14.98867319       9.67864683       2.84000000       0.23243395       0.17290507       0.04215057
Fe      14.65856506      13.07931125      20.54491092       2.89800000       0.32597756       0.03815739       0.19436910
Fe      12.34192964      17.21416272      16.63122537       2.28300000      -0.04586560       0.21804704       0.08786440
Fe      16.48131913      12.27679855      16.85833659       2.50500000      -0.18779572      -0.18953775       0.10723749
Fe      16.64880696      19.18954044       9.71347407       2.85100000       0.48834159       0.03056395      -0.01758458
Fe      13.93866137      20.97305728      11.87641123       2.88800000      -0.35895676      -0.06891543       0.03286940
Fe      19.73428460      10.05915479      15.55183794       2.87100000      -0.09585746       0.18377826       0.16494464
Fe      12.21194277      18.90113502      18.40002386       2.90900000      -0.50526219      -0.02747962      -0.31309506
Fe      11.47776770       8.39358751      18.05646945       2.82200000      -0.00911389       0.34324855       0.32844386
Fe      10.40928430      15.15285846       9.13398068       2.12700000      -0.32625169       0.12447238      -0.40373038
Fe      12.77035150      18.55198395       7.93375787       3.01200000      -0.00234996      -0.13121581       0.27882637
Fe      13.83313878       6.81682999      10.23280153       2.77300000       0.07113755      -0.27833081      -0.18389836
Fe       6.13063960      15.47050715      13.90299400       2.85700000      -0.12273062       0.36056701       0.09315236
Fe      15.86166195      14.15640768      18.69638511       2.56800000      -0.72817060       0.07043541      -0.28687124
Fe      12.90633226      19.53925404      16.14479986       2.75000000       0.25873173       0.26509788       0.26595543
Fe      12.06134856      16.36412523       5.78129554       2.87300000       0.03798097       0.10775127      -0.26902490
Fe      10.18679743       9.07315981      14.31333682       1.94900000      -0.02561348      -0.10336136      -0.05493159
Fe       9.89064261      12.72745886       8.57337909       2.49200000       0.37802227       0.40866188       0.15482699
Fe      15.17075676      10.35345915       6.74039556       2.85200000       0.41848987      -0.36070289      -0.12634946
Fe      15.41678369      12.48042614      12.10039615       2.12400000      -0.02601460      -0.63351009      -0.16003557
Fe       6.61540579      10.58574635      14.02961088       2.63400000       0.20962107       0.03790024      -0.25489921
Fe      14.40830992      16.56549588       6.43097374       2.88100000       0.11965579       0.23176236      -0.32105177
Fe      13.78477004      13.55533079      13.65798537       2.27300000      -0.20199595       0.23254366       0.22467920
Fe      14.26108084      17.68344473      15.07352296       2.48000000       0.08045051      -0.11100379       0.20027888
Fe      17.72060053       9.97771457      16.96997009       2.76400000      -0.11508674      -0.19102936       0.53709550
Fe      11.50025509       7.11983413      11.03280056       2.45500000      -0.23168601      -0.06692842      -0.12163814
Fe      18.74731458      11.69345282       9.40706465       2.95800000      -0.29103056      -0.03911927       0.18104480
Fe      18.85190985      11.33200689      11.84054659       2.66000000      -0.11985024       0.39747297      -0.04704383
Fe       8.49049579      16.55704817       9.38543021       2.79100000      -0.49547445      -0.02588468       0.23064587
Fe      16.31645801      14.75004520      16.42804977       2.26500000       0.03078372      -0.07875839      -0.34886608
Fe      14.16096587      12.37805142       7.64311183       2.32500000       0.41356585      -0.25180759      -0.49093890
Fe       9.99506376      14.27073422      14.65478610       2.55000000       0.25739185      -0.00331765       0.03365288
Fe      12.05627580      18.04508402      14.34973638       2.40500000       0.00659044       0.12956012       0.01315321
Fe      17.77559820      15.61546487      11.79648502       2.42300000      -0.39710432       0.08592266       0.42208114
Fe      12.27320462      11.83350097      12.57174694       2.19500000       0.22382290       0.70505870       0.11291552
Fe      15.41112844      19.55031928      16.31095318       2.89200000       0.02331626       0.08104810      -0.03510269
Fe      14.36720000      19.57944725       9.95773303       2.63500000       0.36860955      -0.05034374      -0.13857047
Fe      16.75947271      11.82726724      19.11269597       2.93600000       0.02808424      -0.01351502       0.13005068
Fe      12.55295696      13.95359542       8.71529707       2.45700000       0.01634252      -0.18252116       0.27598780
Fe      18.06186647       9.18127733      10.79553575       2.76300000       0.36739327      -0.23957183       0.51124855
Fe      16.34537615       6.84024165      10.20459467       2.91200000       0.28782114       0.21803008      -0.30991768
Fe      12.42580733      12.22016684      20.04422877       2.81200000       0.05860330      -0.18812912       0.29301667
Fe       8.56139450      11.11125079      10.04273586       2.69500000      -0.03092727      -0.17895823       0.11595168
Fe      12.46680289      15.46752833      14.93660333       2.32200000       0.05097561       0.07814424       0.09108986
Fe      13.75267499      18.52881399      12.24264276       2.49200000       0.02220122       0.04434369       0.76587026
Fe      16.38743606      15.41278188       9.75856140       2.20700000      -0.11590920      -0.35324567      -0.34003470
Fe      15.96128407      19.56786925      12.04240129       2.63600000      -0.36746844       0.28098336      -0.00675957
Fe      14.79892241      15.39931862      14.70017598       2.19700000       0.32467063       0.01295593      -0.50806345
Fe      12.08237285      12.52497067      17.51194330       2.36000000       0.42835495      -0.10947603       0.36227252
Fe      19.66360295      13.72627150      11.70500639       2.81600000       0.16240278       0.18205320      -0.17245597
Fe      15.20196503       8.76866428      13.72971782       2.47800000      -0.21685676       0.00013771      -0.12371117
Fe      14.68735166      16.19164623      19.54491054       2.86400000       0.16175069      -0.09083621       0.25559184
Fe      11.49002543      13.12374621       5.00000000       2.85700000      -0.14763193      -0.14756740      -0.25589017
Fe       8.70968348      10.14087646      12.58845497       2.76200000       0.31602461       0.02299500      -0.06195076
Fe       7.73473523      14.60949288      15.57671998       2.72200000       0.03581491       0.22021615      -0.27334455
Fe       8.56610423      12.75823183      18.62902334       2.86200000      -0.35919539       0.05337116      -0.05789407
Fe      15.87986960      12.84718805      14.55719803       2.43700000      -0.35821747       0.00803299       0.15186630
Fe      13.21397719      14.27069663      18.94815551       2.49900000       0.47455465       0.13209555      -0.27555189
Fe      13.41916861       8.21357138      12.21732171       2.41700000      -0.10379712      -0.05902614       0.35959097
Fe      16.59697350      10.99964418      10.56258802       2.33400000       0.12418558       0.57647163      -0.19124810
Fe       9.21062307       7.67454209      12.49844287       2.50400000       0.02887494      -0.14337871      -0.12086458
Fe       9.73026248      12.65472882      16.56490100       2.63300000       0.16242186       0.15285699       0.07701949
Fe       7.37785778      12.12121209      12.15297059       2.32600000      -0.16810548       0.59266664       0.14486956
Fe       6.42207473      14.79685097       9.35500292       2.82900000      -0.30646974       0.22700743      -0.17937820
Fe       6.80314789       8.46060948      12.67809507       2.85500000      -0.20920248      -0.14857561      -0.39763591
Fe      11.42495334       7.91764996       8.42720080       2.92500000       0.21881390      -0.01195601       0.32322693
Fe       7.98345069       8.26601398      14.65137665       2.51200000      -0.40270124       0.02811302      -0.23611163
Fe      17.88781394      18.09939683      11.87478425       2.71800000      -0.12311694       0.28507595       0.01354646
Fe      16.44691232      17.21966920      15.91747073       2.56900000      -0.40621950      -0.11341107      -0.36489903
Fe      12.61979507      16.25730143       8.07648228       2.43400000       0.02179062      -0.22846965       0.31623592
Fe      16.66445591      10.41618566      12.86016762       2.51800000      -0.15340149      -0.12142751       0.15402230
Fe      15.64974269      13.47187425       6.08813620       2.99300000      -0.01205235      -0.28305087       0.53433545
Fe      15.11524083       6.50998119      12.35734720       2.59700000       0.08609778       0.05249402       0.08420817
197
Lattice="25.30019677 0.0 0.0 0.0 24.50391624 0.0 0.0 0.0 25.30505838" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="5.5232647452257595 -0.5237929788699651 2.508675907351799 -0.5237929788699651 9.149996679905195 -4.069799789819912 2.508675907351799 -4.069799789819912 19.313382670210917" energy=-1473.2628585 stress="-0.00012336777820494334 1.1699452954594006e-05 -5.6033847226639055e-05 1.1699452954594006e-05 -0.0002043745525611904 9.090314894701028e-05 -5.6033847226639055e-05 9.090314894701028e-05 -0.0004313841938692706" free_energy=-1473.76376883 "energy_our GAP"=-1479.7723771998058 "binding_energy_our GAP"=-4.030763671509206 "energy_GAP Dragoni"=-681646.0309006476 "binding_energy_GAP Dragoni"=0.6546092474141005 "energy_EAM Mendelev"=-701.1866927270671 "binding_energy_EAM Mendelev"=-3.559323313335366 energy_Finnis-Sinclair=-724.6543339360709 binding_energy_Finnis-Sinclair=-3.678448395614573 pbc="T T T"
Fe      11.93615920      19.00524274      16.55724205       2.90600000       0.06641825      -0.18608774       0.10668707
Fe      16.57727829      11.54833548       9.86811770       2.68500000       0.05037286      -0.22070691      -0.19836578
Fe       8.24304085       7.18950156      12.10459024       2.65700000       0.48031578       0.68011726      -0.21321626
Fe      19.06178887      11.67085344       9.43408878       2.80700000       0.20253896      -0.08109433      -0.27169736
Fe       9.15349833      17.57538202      13.33035697       2.51600000       0.15450554      -0.26947518      -0.17097263
Fe      10.76979358      11.71244488       8.04117811       2.14900000      -0.22127233      -0.19334797       0.10282157
Fe      16.42987401       9.18658872      11.06127051       1.97500000      -0.31696225      -0.42006966      -0.71288096
Fe       9.21571696      15.75620290      15.06034131       2.32200000      -0.25461095       0.09554636       0.11414134
Fe      15.36617443      13.25223664       7.97383954       2.27500000       0.46294502      -0.25986450       0.29026707
Fe       8.04944057      16.20796083      17.00059297       2.80600000      -0.05082523      -0.18306447      -0.04374860
Fe      14.19248089      11.99999581       9.59177459       2.16600000       0.29263667       0.42592694       0.52288969
Fe      13.48902723      14.65785099       9.17487620       2.58000000      -0.00018224      -0.08024005      -0.06069627
Fe      16.42112955      17.73864479       9.52112265       2.82300000      -0.06892768       0.20914698      -0.28059122
Fe      10.69589114      10.13031478      18.10383278       2.33300000       0.05372232       0.07768844       0.30615072
Fe      12.20406999       6.08219680      10.48402996       2.57200000      -0.18491625       0.06430363      -0.08801905
Fe      13.25265551       8.20304498      15.45559351       2.50900000       0.33679331      -0.49768901      -0.40405665
Fe      13.03052483      11.17754609      13.88856383       2.46000000       0.19156330       0.47138692      -0.66553138
Fe       6.97056082      12.99917535      12.99575329       2.43200000      -0.36283534      -0.04040023       0.06330716
Fe      10.19600645      11.52241224      10.47501383       2.24000000       0.22317782      -0.10410253      -0.66363172
Fe      10.99387827      11.86883701       5.69364286       2.71900000       0.24322404       0.06087991      -0.19954159
Fe      14.32530146       8.86626029      12.63605780       2.44600000       0.27908012       0.65185658      -0.54285923
Fe      10.33281713       9.51621978      11.80565112       2.56500000      -0.02311926      -0.13890145       0.12157282
Fe      11.40218923       6.51103086      14.58568733       2.43000000       0.41522770       0.56087229      -0.09208248
Fe      16.64298973      12.88486370      12.25274258       2.33100000      -0.38531507       0.45611922       0.33888839
Fe      16.04631947      17.41057949      16.38659024       2.78000000       0.09796539       0.30102964       0.47072674
Fe      20.19952206       9.72227609      11.70125511       2.84300000      -0.01480954       0.09215183      -0.04882260
Fe      11.15918665      11.57226057      19.95658132       2.86000000      -0.11081566      -0.09306996       0.06102895
Fe      15.99578608      13.97003315      10.24162646       2.43100000      -0.42385196      -0.18235234       0.14954661
Fe      12.69487608      13.58340139       5.31009426       2.87600000       0.18922960      -0.00482671      -0.19446100
Fe      14.79533483      19.44885776      12.62475520       2.88700000       0.06464988       0.16670246       0.12467730
Fe       9.48436251      13.37713314       9.02813054       2.13100000       0.26802798       0.09276659       0.19553950
Fe       8.02966671      15.21481706      12.67601383       2.56500000      -0.09485203       0.33907727       0.20606120
Fe      15.13634969      15.12271373      12.82080895       2.65400000      -0.07763635       0.04343126       0.34983846
Fe      11.23423654       9.34366507       5.00000000       2.95300000       0.03344357      -0.18895473      -0.13266319
Fe      11.33867635      12.49831991      12.53632597       2.56900000       0.26336023      -0.10253307       0.26073976
Fe      18.71621338      10.50451206      16.13810280       2.86000000       0.08763443       0.16953216       0.11190714
Fe      14.39874002      18.65007490      10.38789864       2.61600000      -0.01080168      -0.03309455      -0.36214212
Fe      10.23508567      10.61646120      14.17342518       2.52000000       0.05120062      -0.02746423      -0.33047626
Fe      16.17517518       6.89468142      11.96573019       2.58300000      -0.24983790      -0.09246656       0.50078262
Fe       9.92788522      16.24207969      11.37322408       2.20900000       0.06976653       0.50748488      -0.79918831
Fe      12.81661287      10.90804725      11.50938533       2.43800000      -0.50300024      -0.16532499       0.06158269
Fe      13.06219009      12.39473237       7.40973473       2.50600000      -0.27685567       0.14354594       0.22279836
Fe      18.94381398      15.25165604      14.77378367       2.86300000       0.18146092       0.00799116      -0.15589674
Fe      15.96387589       7.01576684       7.77139597       2.77000000       0.13086538      -0.55867302      -0.08946022
Fe      10.18071537      18.65648038      11.04680164       2.80100000      -0.19042037       0.23454912      -0.11456706
Fe      12.06928405      18.98436438       9.10326702       2.91500000      -0.18084516       0.01116443      -0.09382384
Fe       9.78546245      11.31582237      16.39142770       2.28300000       0.07488091       0.02935865      -0.36617118
Fe      16.28624017       9.06745587       6.36834680       2.80500000       0.03099214       0.12211362       0.03547757
Fe       7.43016055       7.53751168      14.54276871       2.89300000      -0.25171349      -0.10862195      -0.15082428
Fe       6.11590651      14.80064074      11.09348095       2.84100000       0.13826124       0.17041029      -0.21475233
Fe      16.90357437      14.06780290      14.45378819       2.32100000       0.13047493      -0.11511189      -0.21707665
Fe       6.23947750       8.61859401      11.77577348       2.90100000      -0.15372872      -0.15511990      -0.15795829
Fe      16.40958864      11.32322692      16.28293753       2.30700000       0.00686607       0.06660342      -0.14303450
Fe      15.19790964      12.54285729       5.87533665       2.91800000      -0.37086999       0.02739350      -0.46452096
Fe      10.60971908      19.50391624      13.37749562       2.90500000      -0.13055800       0.04379843       0.25912201
Fe      17.62142510       7.02309695      13.96445918       2.87200000       0.00515127      -0.11296366       0.19696059
Fe      14.54649372       9.57982364      19.44621044       2.96800000      -0.06262991      -0.01132616      -0.34818534
Fe       9.39311546      10.26119505       6.65803605       2.63800000      -0.21072581      -0.24128349      -0.30329988
Fe       5.63889535      12.53909749      14.99035735       2.90300000       0.04960680      -0.31546105       0.10177690
Fe      14.89113788      15.80006283      17.78514779       2.56800000       0.12689249      -0.12706804      -0.44444889
Fe      18.42685804       8.08002695      11.85606213       2.61500000       0.28384894       0.04773305       0.18956200
Fe      13.86938080      13.47606509      18.25268422       2.15300000       0.21026861      -0.15182629       0.87229082
Fe      11.87863734      16.34098172       7.71025345       2.80800000       0.16526817       0.29156414      -0.12796699
Fe      17.49848506      15.25882980      12.31521824       2.59200000       0.08066306       0.30122081      -0.20451847
Fe       5.81279996      12.16151688       9.27340998       2.79600000       0.07653948      -0.21206849       0.06276495
Fe      11.25564199      16.45037386      19.66128409       2.91100000       0.03940537      -0.13522438      -0.02179277
Fe       9.27048894      13.59161304      16.35424613       2.35600000       0.24426130      -0.02333091      -0.27263591
Fe      10.22149265       7.93317857       7.15572630       2.71100000      -0.07065566       0.02308234      -0.26727918
Fe      14.12786890       8.43004056       7.93570782       2.32200000      -0.14279621       0.00881136      -0.40959182
Fe      14.97493756      17.64744081      14.19159392       2.26800000      -0.11885309       0.03414139       0.05670950
Fe      11.54195490      13.93160135      19.67432117       2.66900000      -0.01645496      -0.06008543       0.52640145
Fe      13.31787748      17.02714833      16.27044042       2.39500000      -0.13030392      -0.10562874      -0.09106522
Fe       9.33986772      13.38370674      13.88469635       2.48700000       0.19009958      -0.47813637       0.39023936
Fe      18.44605213      13.49650571      10.80213360       2.49500000      -0.07949978      -0.27157681      -0.38231037
Fe      15.44939542       5.28616897      13.56456649       2.83700000       0.03042142       0.08673013       0.16667990
Fe      13.28105191      11.19909156       5.25242812       2.72900000       0.01315937      -0.26618782      -0.07682059
Fe       9.66373846       8.20908645      13.93994481       2.32600000      -0.28395988      -0.00912304       0.04040596
Fe      11.43253821      12.65232565      15.13531691       2.47800000       0.11906194      -0.12496144      -0.50127319
Fe      12.84193129      18.91579755      14.13181211       2.58500000       0.39377694      -0.65404584      -0.17167416
Fe      12.00118423      12.94337353       9.83060798       2.41200000      -0.35416885       0.11636325       0.71098989
Fe       7.68761566      17.26125747      11.44662361       2.96700000      -0.00877993      -0.21168998      -0.04785790
Fe      15.09125101      15.46782671      15.27222252       2.10300000       0.43459594      -0.18508516      -0.30125532
Fe       8.19416214      11.26761993       8.92316768       2.50900000       0.23008396      -0.19180948       0.12671453
Fe      13.63784448       5.81392108      15.19902102       2.85700000       0.03647511      -0.02455850       0.11887898
Fe      12.45042675      19.37860372      11.61666083       2.74000000       0.03212425       0.12179064      -0.03652026
Fe       9.83907951      13.86371054      11.39729218       2.41600000       0.09253565      -0.09920745       0.02549002
Fe       7.47498125      13.98145181      17.86554784       2.86300000      -0.22438913       0.28288334       0.19971555
Fe      12.97871388      16.07468456      14.12156399       2.25200000       0.24605966       0.29999473      -0.45002931
Fe       8.25773261       9.30680436      10.63129862       2.48200000       0.16135674       0.46522562       0.13437414
Fe      12.01628194       8.98232291      13.53162618       2.53000000      -0.02676120      -0.11769419       0.25770653
Fe       9.33177660       5.71430384      13.68075910       2.86900000      -0.34380858      -0.42708102      -0.12216234
Fe      13.10593409      17.57413790      18.54227269       2.89900000      -0.05806507      -0.06128050       0.02900025
Fe      12.98601053      11.02978590      18.45139645       2.30700000       0.32203951      -0.05292936       0.55120889
Fe      13.68175555      15.25570755      19.89367072       2.91800000      -0.23814910       0.35505711       0.17452144
Fe      11.34202413      15.00568587      15.73142318       2.23800000      -0.16956500      -0.08317121       0.04687054
Fe      14.93658314      16.04983875      10.50878655       2.44200000      -0.57104519       0.34287050       0.19950525
Fe      10.85043566       5.90002497       8.40349990       2.91600000       0.57816795      -0.32791208      -0.10661025
Fe      14.01822507      11.92085552      16.32640036       2.26900000      -0.31718554       0.62062487      -0.11138806
Fe       6.28993057       9.68139094       9.24383857       2.83500000      -0.22547392      -0.27891150      -0.09839982
Fe       9.27713900       6.71301109      15.91935969       2.77500000       0.05165376      -0.24223805       0.22366320
Fe      12.55777676       8.66083547      17.89686258       2.68700000       0.19028796      -0.58654157       0.27445559
Fe      10.96435717      15.10750713       9.54970571       2.29800000       0.14215147       0.04187754      -0.04446836
Fe      15.75356090       5.39689784       9.59733024       2.82400000       0.34473560      -0.18377678      -0.08379855
Fe      10.77622752      15.19378163      13.32124784       2.37200000       0.11344696      -0.36573164       0.58898124
Fe       7.41339393       7.17780579       9.79363046       2.93100000      -0.23696176       0.03414096       0.31723109
Fe       5.67257148      10.69397910      13.46379998       2.74700000      -0.08430735       0.16687984      -0.18176986
Fe      11.76499700       6.58477365      16.95050693       2.84200000       0.31057974      -0.32063345       0.09121330
Fe      10.82543538       7.10258558      12.23950783       2.31200000       0.52116422      -0.10413091      -0.40977541
Fe      12.43226493       7.23786357       6.57027622       2.82400000      -0.43442172      -0.07073378      -0.25169165
Fe      11.55734977      12.80459540      17.57661815       2.60800000       0.15896781       0.07285590      -0.82348534
Fe      10.88407945       8.60300808      15.90954192       2.36800000       0.06978483       0.52665008       0.24541897
Fe      10.14489009       9.62410494       8.96187509       2.29300000       0.32416596      -0.31805256       0.22121149
Fe      12.26206462      10.45270903      16.07896704       2.43600000       0.13053126       0.15460970      -0.10918139
Fe      15.28694071      11.02588897      12.14602544       2.44100000      -0.01047472      -0.01241618       0.61435604
Fe      16.28632441       9.21905101       8.76189197       2.16800000      -0.08193161      -0.25220513      -0.05317276
Fe      14.10264042      13.12897890      11.65824208       2.50300000      -0.65346167      -0.28278115       0.22247601
Fe      19.80039135      11.36497651      13.86026331       2.75800000       0.38557228      -0.50024245       0.41447358
Fe      17.64616767      13.61104353       8.49097261       2.81600000       0.32553436      -0.25961032      -0.30723829
Fe      11.80315805       5.00000000      12.69407118       2.90900000      -0.04021117      -0.41040425       0.10948116
Fe      13.99797808      17.24016363       8.44993416       2.75300000       0.26428085      -0.25551276      -0.12280947
Fe      13.51524072      12.53056956      20.30505838       2.92000000       0.17434124      -0.14227868      -0.04094016
Fe       9.87949031      14.91228428      18.15233109       2.56200000       0.16504163       0.24331632       0.18891357
Fe      14.40590835       9.71570570      10.09355899       1.72700000      -0.02090979       0.47612082      -0.18374823
Fe      16.04609162      14.15211522      19.06292705       2.92200000      -0.05038944      -0.03617617      -0.00478562
Fe       9.95949894      17.23191208       9.10017041       2.77800000      -0.22981150       0.31390867      -0.28960829
Fe       5.71649357      14.91868584      13.52260511       2.84600000      -0.16086750      -0.24758451      -0.02740666
Fe      13.42761409       6.75719835      12.87535018       2.50200000      -0.44198381      -0.27498250      -0.08130597
Fe       7.00452346      11.07463458       7.00084961       2.90200000      -0.00643860       0.13990274       0.35244997
Fe      12.48090725       8.49175705      11.11153407       2.32800000      -0.49794156      -0.03921094      -0.21511209
Fe      16.89370023       9.82299035      18.04742658       2.91200000       0.34355231      -0.22845389       0.27304703
Fe      13.89744448      14.91645688       6.89673260       2.74400000      -0.07276323       0.04440360      -0.41290088
Fe       9.92145555       7.85689446      17.98183098       2.87800000      -0.09976714       0.28222225      -0.00726849
Fe      18.93195599       9.15165172      13.98738970       2.70500000       0.16075218       0.37550819      -0.01691323
Fe       7.24906307      14.27680408      15.33053436       2.56800000      -0.16066890      -0.14979408      -0.37959039
Fe      10.68488129      17.01627889      17.27484622       2.58200000       0.11412063       0.13254129      -0.03942086
Fe      11.30810201      13.99854544       7.30364207       2.49200000       0.26351236      -0.27622935       0.01864774
Fe       6.59681358      10.99323399      11.27199009       2.36800000       0.04369744       0.06720959      -0.21391273
Fe      12.40169379      10.43212203       9.22402905       2.01200000       0.26027384       0.17722297       0.12797847
Fe      15.86361956      15.63799325       8.29454615       2.73400000       0.14660978      -0.24277329      -0.38550069
Fe      15.36376189       7.49870090      14.46775705       2.39400000       0.06442773      -0.30139574       0.41045912
Fe      13.13071362      13.79359576      13.77122445       2.38000000      -0.31734125      -0.20273812       0.30388407
Fe      20.30019677      12.11121799      11.55386162       2.81700000       0.24318492       0.10439358      -0.01691651
Fe      14.66859734       9.71550767      17.08788250       2.27100000       0.18366165      -0.19068771       0.35762913
Fe      17.31596004      15.33094165      16.63581992       2.79300000       0.41716914       0.29457975       0.11728295
Fe       8.34951250      10.23066217      18.24834784       2.85700000      -0.14178849      -0.43563949       0.25456400
Fe       5.00000000      12.71859871      11.74894894       2.88500000       0.39866542       0.01603274       0.16988657
Fe       9.35711066      12.46729800      18.57920708       2.63600000      -0.15911437      -0.11349816       0.37708461
Fe      13.79445320      17.23584534      12.20951915       2.23400000      -0.11109646       0.21065104       0.05960819
Fe      15.86426118      13.59844735      16.68790212       2.34200000      -0.25352216      -0.35607357       0.24938267
Fe      13.58855948       5.98888105       8.39114141       2.82600000       0.19237329      -0.17638047       0.27027683
Fe      18.58937566      12.93098108      15.69163476       2.71700000      -0.28319653       0.23062407       0.02709722
Fe      11.53236016      17.36105101      12.58268243       2.17000000       0.15013253       0.04333099       0.24098672
Fe       6.29705624       9.88913589      15.60737289       2.90500000       0.18909948       0.05505454      -0.03809917
Fe      12.53378032      14.97955748      11.59122954       2.65600000      -0.40258661       0.33839341       0.14633001
Fe       9.70448268       5.37601628      11.06356052       2.94700000       0.08512894      -0.07350539       0.07328191
Fe      17.34324739      11.11751503       7.56325566       2.88900000      -0.00395442       0.28705041       0.50673430
Fe      15.48811490      11.70340833      18.65939673       2.63200000      -0.49905232       0.02738893      -0.28388363
Fe       7.93407622      11.52436337      14.72241967       2.44400000       0.27698190       0.47492909      -0.41549110
Fe      16.93407904       8.90893166      15.72646938       2.69500000      -0.01889091       0.08199465      -0.40458695
Fe      14.28016794       5.06748869      11.45009964       2.78500000      -0.29919113       0.13111656      -0.15005246
Fe       7.22990772      13.70871248       8.21695239       2.83300000      -0.07095793       0.07983513      -0.22818222
Fe       8.56596462       9.24157205      16.03194331       2.55700000      -0.20722046       0.18427238      -0.07929376
Fe       7.65761611      13.08843069      10.64176102       2.43500000      -0.45666051      -0.00607872       0.03625825
Fe      17.64686758      15.73190774       9.96583216       2.77400000       0.06619029       0.38477330       0.02867244
Fe      16.24957421      17.45355469      11.97139051       2.72600000       0.40353883       0.07811751      -0.03730479
Fe       7.11907770      16.73598328      14.47920286       2.90000000       0.01236801       0.05093314       0.11690309
Fe       8.24798147      15.39233509       9.85397133       2.62300000       0.45023228       0.10385252       0.24545958
Fe       8.97607460      18.11960658      15.81704082       2.91300000      -0.00744355       0.06859813      -0.33308680
Fe       7.80178351       9.55422096      13.31408961       2.41200000       0.00671953      -0.17144652      -0.10077636
Fe      18.23172321       8.38018618       7.69079578       2.89800000      -0.22483779       0.05977695      -0.23509961
Fe      12.27637106      17.06799430      10.23189957       2.46000000       0.41930645      -0.60242416       0.03796467
Fe      18.17170705      10.89768323      11.84542115       2.59100000      -0.24239616       0.29217683       0.11981828
Fe      14.58617580       7.33728170      10.19766009       2.52400000      -0.38390603       0.21396640       0.27470397
Fe      17.36609852       7.23148088       9.77094286       2.68700000      -0.06778044      -0.25177602      -0.08215237
Fe      14.35185512      19.13289570      15.98767282       2.86400000      -0.14259686       0.36607172       0.21351394
Fe      12.04367735       9.81866708       6.98804309       2.43500000       0.40248632       0.23617314       0.51774810
Fe      11.10884911      17.38973961      14.91290646       2.30900000      -0.51834456       0.16277410       0.24069866
Fe       8.12480540       8.71614221       8.07009887       2.68300000      -0.19241472       0.10456408       0.00864145
Fe      16.69463289       9.23558223      13.24961144       2.15400000      -0.00547592      -0.72310464       0.69977159
Fe      12.02630928       7.97794319       8.84963024       2.31200000       0.09276741       0.07229004       0.46927436
Fe       8.85268383      11.49016330      12.24362780       2.35400000      -0.43129667       0.08091713       0.96529782
Fe       7.31786174      11.82527983      16.87120026       2.53800000      -0.17278596       0.17737123       0.10211592
Fe       9.34660451      15.31727480       7.60922951       2.85700000      -0.47165950       0.19122510      -0.26553325
Fe      13.48157667      14.19625582      16.08885518       1.67700000      -0.48779276      -0.00761379      -0.23572776
Fe      17.05392332      16.60348418      14.26818271       2.57800000       0.18466103      -0.12553185       0.18810625
Fe      17.35879262      11.36896818      14.12678618       2.48100000      -0.18915054      -0.02960159      -0.17800465
Fe      14.78947355       7.43506391      17.17308323       2.98500000      -0.25811912      -0.01416293      -0.42429871
Fe      18.47964935       9.45517895       9.78091835       2.46800000       0.33501420       0.37811827      -0.06826934
Fe      12.37199212      15.34527135      17.87246172       2.22200000      -0.18859778      -0.10527070       0.10067697
Fe      17.69006665      12.44741551      17.89739017       2.88000000       0.29101330      -0.00190025       0.16534701
Fe      15.11565908      12.55010477      14.20686550       2.43600000      -0.06037470       0.38541009       0.23922781
Fe       9.82152482       7.44387216       9.87516242       2.44800000      -0.14119864       0.10048289       0.09116961
Fe      18.88492038      13.39361165      13.16951267       2.51200000       0.15227243      -0.51365478       0.03599660
Fe       8.90240321      12.73829064       6.77253697       2.75300000      -0.12724002       0.30350536      -0.29794978
Fe      14.89624024      10.04449297      14.73566008       2.41200000       0.17154307       0.20615671      -0.21995558
Fe      14.76029264      10.71592349       7.48452538       2.59000000      -0.00057805       0.34527439      -0.34425422
Fe      13.96541065       8.91822431       5.66665672       2.71800000      -0.24245278       0.17667604      -0.23563424
198
Lattice="24.59902615 0.0 0.0 0.0 25.68851433 0.0 0.0 0.0 24.033374350000006" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="18.721704526308738 1.5318948517933548 -1.2379663301705521 1.5318948517933548 19.546687515896256 0.12869619016145437 -1.2379663301705521 0.12869619016145437 26.976972437489426" energy=-1481.5988223 stress="-0.00041112855564644126 -3.364040474706695e-05 2.7185735601516526e-05 -3.364040474706695e-05 -0.0004292451787597574 -2.826167815218191e-06 2.7185735601516526e-05 -2.826167815218191e-06 -0.000592414205573708" free_energy=-1482.13197446 "energy_our GAP"=-1487.8799910277621 "binding_energy_our GAP"=-4.033774171096644 "energy_GAP Dragoni"=-685106.1979590638 "binding_energy_GAP Dragoni"=0.6544328743602819 "energy_EAM Mendelev"=-705.5652958200403 "binding_energy_EAM Mendelev"=-3.5634610900002035 energy_Finnis-Sinclair=-729.7023997610622 binding_energy_Finnis-Sinclair=-3.6853656553589 pbc="T T T"
Fe      14.86000270      19.89343904       8.49995981       2.81800000      -0.14280636       0.18629988       0.05312050
Fe      10.40962178      14.35314512       9.72032526       1.67200000      -0.00354984      -0.04799628       0.08160706
Fe      18.67185960       9.90551503       9.19772550       2.73900000       0.05691786      -0.27702658      -0.15660142
Fe      10.19047180      16.25855588       7.57441775       2.31500000      -0.08115571       0.01981823      -0.04533559
Fe       7.63209707       9.92837880       7.43010252       2.84700000      -0.03188006       0.21403711      -0.47343003
Fe      13.15998257       8.24262302      16.76700816       2.81800000       0.13001916      -0.09865151      -0.03636679
Fe      17.05449599      11.53608396      10.66849507       2.27800000      -0.36923147      -0.09066846      -0.01315571
Fe      11.99499426       5.83639844      11.38636377       2.77100000      -0.09288100      -0.39494633       0.02253185
Fe      17.75200801      12.96407380       6.98795834       2.75000000       0.24272450       0.45426303      -0.68463126
Fe      14.77121050      20.68851433      11.15915286       2.90200000       0.01177281       0.15462175       0.04230997
Fe      19.02815709      10.68638695      11.58589634       2.78400000      -0.09009007      -0.23787967       0.18600234
Fe      16.98799058       9.06586624      12.80124444       2.45700000      -0.13968639       0.04828933      -0.25157281
Fe      11.21382092      15.45670217       5.44284432       2.85500000      -0.20576358       0.16367725      -0.24943068
Fe      10.09745689      19.46193620      10.27982398       2.74200000      -0.38372531       0.52598356      -0.04124476
Fe      14.94716507       7.22767952       6.99828453       2.92500000      -0.21966337      -0.33404082       0.00003668
Fe       7.98568171      10.03182138      13.18744936       2.27900000      -0.08369345      -0.16789362       0.25018301
Fe      18.40512552      15.30490662       9.24519820       2.93100000       0.23916636       0.03989325       0.30769219
Fe       7.55467584      16.92542085       7.93804207       2.72600000      -0.08671129       0.09343345       0.16450762
Fe       9.44844176      16.86205660       9.75010684       2.39100000      -0.07876936      -0.12989863       0.18445082
Fe      14.37762783      20.01936467      13.65209734       2.84200000      -0.25112404       0.41136631       0.12076913
Fe      16.17637632      15.85444693      15.25500847       2.24800000       0.42585436      -0.03728251       0.56847378
Fe       9.62439314      11.21521202       6.14349340       2.81300000      -0.53409296       0.04737903      -0.23419791
Fe      12.18019022      15.89933308       9.66753230       2.24500000      -0.70642355      -0.51830546       0.06285012
Fe       8.44289872      13.86617628      15.57551482       2.21800000      -0.06255832      -0.42335840       0.21941289
Fe       7.79008028      18.60405640       9.98048440       2.88400000      -0.08239215      -0.16246623      -0.09963470
Fe      11.64394338      14.81672322      13.84861472       1.88900000       0.44004933       0.06166031      -0.90382893
Fe      14.41005606       6.03206800      11.22971483       2.67700000      -0.05578515      -0.07838677      -0.24428177
Fe      16.20772755      11.13090597       5.82005222       2.76700000       0.10430134      -0.08511906       0.15717820
Fe      16.32537756       9.11471555       7.58452355       2.66900000      -0.34524695       0.06325769       0.53153579
Fe      18.70379480       8.25264386      11.31946676       2.88500000       0.25035380       0.09484828      -0.10999461
Fe      16.16639876      10.47321395      14.70889687       2.45500000      -0.05191709       0.51779163       0.01035491
Fe      15.94207755      18.73117066      10.11623519       2.46600000       0.04191255      -0.38787767      -0.22375569
Fe      15.61074750      11.93630718      16.55437030       2.41700000       0.09063042      -0.03080976       0.16027952
Fe      13.02922946       6.48995115       8.76469943       2.90700000      -0.21515856      -0.10413056      -0.25821857
Fe      12.83451073      16.61162556       7.03668519       2.53400000      -0.06165439      -0.14772440       0.12393686
Fe      11.48838847      17.97080760       8.77753359       2.29900000      -0.08408302       0.25348313      -0.28337229
Fe      13.76817681      15.30868897      18.56975513       2.90200000       0.07167945       0.04167457       0.14694510
Fe      16.68231495       6.86191351      11.38534465       2.80500000       0.33912355       0.06450860      -0.22783191
Fe       6.65031919       9.45218180      11.15292743       2.80200000      -0.32223272      -0.16346008      -0.03188616
Fe       7.96598743      10.20204966      17.23013550       2.75800000       0.06032143      -0.29696631       0.18926418
Fe      17.83738588      17.36090774      10.94205097       2.84300000       0.29513219       0.38632815      -0.25448997
Fe      19.22660055      15.58167655      12.47983471       2.96700000      -0.02024220      -0.18793396      -0.02688355
Fe      13.07200617      18.98219926       7.27284990       2.70800000       0.22187241       0.38662373       0.09662471
Fe      17.15501310      15.16781366      11.35917696       2.17300000       0.09626936      -0.04050391       0.34942369
Fe       9.11875216      15.26074662      13.59150294       2.46200000      -0.12668131      -0.14083578      -0.18619271
Fe      11.48122427      17.93742195      11.19853371       2.43600000       0.55307737      -0.52714181       0.27912332
Fe      11.82267239      17.53534844      17.23576154       2.81600000       0.00791898      -0.16440604       0.40521061
Fe      10.43214713      15.70691602      11.56604875       1.81000000       0.76432626      -0.10459330       0.50266222
Fe      17.67718956      10.04130338      16.52146422       2.76600000       0.07139414       0.14817942       0.41559831
Fe       7.04960397      11.52703491      15.11216172       2.69400000       0.22544023       0.29140223      -0.37977474
Fe       8.52266932      16.15593417       5.93013791       2.84200000       0.34325897      -0.16340549       0.06126109
Fe      17.32983156      14.12496409      16.51415323       2.60700000      -0.23996064      -0.36897481      -0.09709031
Fe      10.83242609       9.56095015      17.06117679       2.69300000      -0.06958308       0.14040663      -0.48864980
Fe       8.17306424      14.78003392      11.11809385       2.46900000       0.20953664      -0.48666714       0.87463877
Fe       8.59233034      17.62773859      14.42684547       2.69400000      -0.35735672       0.25651852      -0.04552736
Fe      13.90693292      18.65132628      11.68095140       2.18700000       0.04842694       0.00132243       0.15449008
Fe      14.42459504      14.75305677      10.72743239       2.61300000      -0.01863974      -0.01217177       0.11622465
Fe       7.02327780      11.08284474       9.49507115       2.59100000      -0.06673133      -0.21496658      -0.31991557
Fe      10.56709640      12.49095786       7.98780162       2.36300000       0.18340454       0.70526411       0.26761788
Fe       9.42742839       6.05869072      12.28707838       2.89600000      -0.04328540      -0.15085678      -0.11386356
Fe      17.61094571       7.52982411       8.92206029       2.94200000       0.06630279      -0.01474601       0.31306719
Fe      13.61356582       8.82418601       8.13927889       2.21500000      -0.09719171      -0.43565644      -0.20537372
Fe      13.17179985      12.92485560      15.46050572       2.43800000      -0.03422595       0.08957851      -0.13411476
Fe       7.20112341      15.86852603      15.27493894       2.65200000       0.13405807       0.34080523      -0.25750962
Fe      11.05014408      11.84698044      10.71403241       2.34000000      -0.42303065       0.15101341       0.07687674
Fe      15.45662387      16.91631561      11.68173405       2.20000000       0.09986419      -0.02305473      -0.68172409
Fe      11.74266466      14.49982814       7.49162031       2.22000000       0.06215839      -0.11321086       0.22869325
Fe       9.22116667      18.62534543       7.95630652       2.67800000      -0.13174031       0.17342672       0.03565055
Fe      13.75003096      11.10698179      14.03923601       2.50900000       0.08933629       0.20037115      -0.18905847
Fe       7.22959509      13.79259128      13.57919673       2.39100000      -0.02089092       0.49515532      -0.30858381
Fe      14.92556171      15.93281057       5.92513592       2.85200000       0.20489797      -0.33012005      -0.34288729
Fe      16.63245050      11.39465575       8.37909034       2.24500000      -0.06383515      -0.51593527       0.08272992
Fe      13.81740278      11.68449877       5.33919731       2.82100000       0.21796588       0.21910680      -0.39216574
Fe       6.62610844      13.55572931       9.57890485       2.75900000      -0.45124477      -0.03778492       0.01632901
Fe      10.13256364      19.33291654      12.93169104       2.81000000      -0.00922933       0.37277450       0.16069245
Fe      12.50718395      10.32915239      18.56898535       2.93900000       0.56240973       0.13154545      -0.05620397
Fe      16.32640820      18.98607706      12.59053480       2.82300000       0.14429666       0.39895172       0.10069503
Fe      12.40880669      10.67504853       9.26650821       2.50800000       0.04072429      -0.01563650      -0.67819548
Fe      13.73962833       5.00000000      13.27494410       2.89900000      -0.28264788      -0.05876211      -0.17577780
Fe      15.26294037      10.81802592      12.25549255       2.41700000       0.05899428       0.02804957      -0.01589409
Fe       5.69403044      14.29258855      11.73847596       2.77900000      -0.00733043       0.03365573      -0.04381714
Fe      16.76448907       9.22136779      10.32934063       2.32200000       0.05143638       0.04200544       0.15911465
Fe      12.26212226      14.82572761      16.77612949       2.61400000      -0.15578473      -0.10995614       0.12453372
Fe       9.38590848       9.79490215      15.10866251       2.30100000       0.02105766      -0.52059354      -0.08604920
Fe      14.74410640      17.52621078      14.00453495       2.48000000      -0.34776269      -0.22530363      -0.23247284
Fe      12.33073707       7.93396619       6.36623633       2.90700000       0.26349086      -0.32784437      -0.11746385
Fe      11.93579886      20.55384256      14.50704493       2.88200000      -0.01090515       0.09034546      -0.02763341
Fe      10.71821413      13.48752411      15.22707188       1.99300000      -0.19214876      -0.97778027       0.32872432
Fe       6.93426439      14.56243022       6.88094785       2.88500000      -0.18960521      -0.02073951      -0.13186245
Fe      15.92788082      13.19996541      11.87081934       2.26300000      -0.03104129      -0.06832290      -0.37852386
Fe      10.71315191      17.00316820      13.43438105       1.91000000      -0.39300557      -0.00426404       0.13475546
Fe      12.77591454      19.80152830       9.78565162       2.56100000      -0.15412447      -0.16171607      -0.12467481
Fe      12.47821395      18.47034634      13.48275177       2.10200000      -0.37037604       0.29235338       0.16631829
Fe      14.64920187      10.09062743       9.89952944       2.36400000      -0.03554170      -0.37946121       0.34207866
Fe       9.24659174       7.69784946      14.10854631       2.65500000      -0.11739565       0.04594779      -0.25015364
Fe      12.73970884       9.88408301      12.14820737       2.58400000       0.13892382      -0.22592435      -0.06308952
Fe       6.09813323      13.68124145      15.87727772       2.78100000      -0.50615507       0.35049518       0.00521593
Fe      10.52866875      15.83914498      18.25056295       2.77800000      -0.19064990       0.27991076       0.22564570
Fe      14.51974838       8.81056363      14.39054555       2.59300000      -0.11116326      -0.24833048      -0.04550918
Fe      15.49266003       9.18548531      16.74460795       2.54000000      -0.27543117      -0.18105785      -0.27621161
Fe      13.79444918      13.52620094      13.08935302       1.89500000      -0.32678493       0.32105893      -0.35693430
Fe      12.31965030      16.75288736      15.12281048       1.93200000       0.43435664       0.32927901      -0.25801249
Fe       9.44250427      13.92881943       6.27758281       2.69600000      -0.09999272      -0.18293119       0.14466569
Fe       5.17932927      12.65503373      13.71883253       2.77700000      -0.17165112      -0.12789644      -0.21735089
Fe      16.01959717      16.15467711       9.46264051       2.37600000      -0.02712969       0.49668681      -0.30239804
Fe       8.54283645       8.61342953       9.25717363       2.80700000      -0.22755152      -0.22398139      -0.01044333
Fe      17.78427343      14.22538179      13.78209815       2.41700000       0.08627091       0.02038530      -0.23489867
Fe      11.67767477      12.11866341      17.18948192       2.27600000      -0.46195954       0.15734271       0.55334780
Fe      10.94163848      18.11383649       6.33132346       2.86100000       0.13194210       0.18324238      -0.19521020
Fe       6.92295571       7.84922611      13.12265525       2.88700000       0.00106085      -0.05550238      -0.25111244
Fe       9.80665789      11.26689315      18.54820329       2.93900000       0.07847412       0.21644470       0.00250200
Fe       5.00000000      11.88827802      11.27380511       2.86400000      -0.09202247      -0.17952045      -0.29910298
Fe       9.39937647      11.73384011      16.22753207       2.08700000       0.34110871       0.24118124       0.44415484
Fe      11.44112113      11.08074196      14.98317539       2.16600000      -0.26813852      -0.18904562       0.42861808
Fe      12.09731816      14.13873523      11.54058547       1.73400000      -0.05194308      -0.25737251       0.41336238
Fe      13.25404157       6.45491944      15.12210356       2.56900000       0.38176064       0.33847142       0.24513704
Fe      10.93804966       7.12546194      15.94760892       2.78500000       0.02699360       0.27914658       0.24186980
Fe      12.52875440      13.41335777       9.50131802       1.70800000       0.39362031      -0.42052382      -0.43938297
Fe      14.83099412       8.45767332      11.73744827       2.36500000       0.65743269       0.29722520       0.05508034
Fe       8.88082068      12.64368235       9.83785019       2.12000000      -0.43874031       0.51221871       0.11188855
Fe      15.95488511      13.68093565      18.57294108       2.78100000      -0.15172967      -0.39392009       0.40141904
Fe      17.62079692      12.06682848      17.88819350       2.79800000       0.29694289       0.02471176       0.17993396
Fe      10.40146977      10.19629923      12.85185915       2.43400000      -0.10480423      -0.20407208       0.03686704
Fe      15.52443916       6.73719091      13.57025472       2.65900000       0.03115326      -0.03442932       0.10212479
Fe      14.79161723      14.29532275      16.62838219       2.28700000       0.03736585       0.16366342       0.11430748
Fe       7.04454458       9.02703344      15.19934390       2.76200000      -0.13577581      -0.19438826      -0.07834459
Fe       8.44669424      14.77519296       8.52451185       2.28200000      -0.00361580      -0.10560346      -0.26811029
Fe      13.09289567      16.29731411      12.34594033       2.68600000      -0.06067035      -0.05334265       0.09273536
Fe       5.14394964      15.10835927      14.04310815       2.86800000       0.24382807      -0.15062005      -0.07928747
Fe      16.30009335      18.27102049      15.45191663       2.99200000      -0.02110016      -0.14542046       0.00250827
Fe       9.67342693      10.53976768       8.60195580       2.42700000       0.16548436      -0.25906399       0.07984481
Fe       7.11382195      12.08855153      11.90348073       2.52000000       0.72163603       0.28278191       0.01004223
Fe      11.47546835      12.69287781       5.54890069       2.75400000      -0.18269969       0.18821971      -0.30189298
Fe      15.56955072      10.78167159      18.51164047       2.86300000      -0.30582192       0.33123289       0.14852277
Fe       6.93422829      16.25652981      12.78604520       2.71700000      -0.46416175      -0.22562608       0.19835847
Fe      10.26125194       6.96452477      10.13079860       2.71300000       0.05370046      -0.66530560      -0.19710405
Fe      15.14366866      17.58283804       7.64193415       2.55500000       0.23580393      -0.21663064       0.01054441
Fe      11.94349501      10.31737707       6.67491336       2.72400000      -0.06332865       0.01183806       0.51859146
Fe      13.46762073      10.56969514      16.40387714       2.47900000       0.13282689      -0.48551574       0.19501962
Fe      16.72694624      13.73102114       9.31566265       2.46000000      -0.32241453       0.18653470       0.10016319
Fe      11.22927373       8.31208996       8.47116235       2.34100000      -0.16550769       0.53744119      -0.28547700
Fe      17.39552223      17.74173149       8.42525136       2.91800000       0.56053615      -0.19014239      -0.04690702
Fe      18.63465229      13.28942722      11.33931365       2.62400000      -0.30933038       0.09318600       0.12016075
Fe      14.19993619      14.96046781       8.22223600       2.61400000      -0.09428413      -0.07447004       0.30736267
Fe      15.53050016      15.17158737      13.10764283       1.81100000      -0.41097159      -0.05664254      -0.12812098
Fe      11.11861626      20.24187523       8.03883998       2.90600000      -0.20700736      -0.23040289      -0.04138060
Fe      16.73617772      15.23459251       7.31278656       2.71500000       0.06413783       0.34858632      -0.07319822
Fe      11.79037122      13.78672991      19.03337435       2.88600000       0.15116825      -0.02978293       0.10195244
Fe       8.76582866       8.27635336      11.61467416       2.29300000       0.00822141      -0.06301062       0.47018024
Fe      12.15710497      20.39695428      12.08655276       2.77100000       0.23760469       0.26667690      -0.41339281
Fe      18.55207752      15.87846043      15.22548837       2.94600000       0.21730168       0.26389469       0.05447264
Fe       6.81896623      16.26539480      10.19882080       2.80400000      -0.22145176       0.57736579      -0.26430338
Fe       9.77675528       8.90074870       6.77452283       2.83800000      -0.14573392      -0.17654656      -0.26520553
Fe      11.33778323       6.03064489      13.76480888       2.64900000      -0.31391533      -0.06928822       0.25002111
Fe      18.03597834      12.19054615      15.40086077       2.65200000      -0.24856738      -0.17590903      -0.02480819
Fe       8.84474134      10.65122413      11.00640393       2.23300000      -0.00693878      -0.08258071       0.48547797
Fe       7.94518783      12.37430027       7.56669561       2.62900000       0.19786052       0.09869489       0.09364441
Fe      12.78884562       8.05792411      10.42034887       2.47900000       0.30548822       0.24544226       0.16384665
Fe      18.30264872      10.55763706       6.92866845       2.86200000       0.20372132       0.07553930      -0.11181197
Fe      14.48344075      10.87171366       7.55726137       2.05700000       0.02947777      -0.25134368      -0.09123763
Fe      14.70303880      12.47986906       9.41597296       2.33000000      -0.07949788       0.17985091      -0.01686792
Fe      10.71712403      18.59923094      15.32542434       2.58200000      -0.01548054      -0.00352299       0.09448422
Fe       8.99555469      17.57818942      16.88156325       2.83400000      -0.10052454       0.06464832       0.28328036
Fe      16.08500328      13.45138337       5.00000000       2.92400000      -0.13489822       0.35033595      -0.02250639
Fe      12.94028472      12.47176442       7.46402736       2.02600000       0.26596642       0.58763485       0.39402196
Fe      18.79741564      12.33774208       9.09410743       2.75200000       0.29166955       0.11053481      -0.21889908
Fe      11.69615367      12.33946127      13.16445547       2.15600000       0.34941455       0.08329444      -0.60336030
Fe       9.10021062      12.10830975      13.81955435       2.16600000       0.09297362      -0.68168578       1.00982192
Fe      15.20424260       7.46126664       9.43656713       2.47900000       0.08963343       0.30074922      -0.23997557
Fe      19.59902615      12.59091056      13.43775525       2.93900000       0.07903702      -0.07258218       0.05315036
Fe      10.71714279       9.38324254      10.50074873       2.21600000       0.24444041       0.24313144       0.21886908
Fe      14.35621948       9.30159397       5.79924301       2.78800000      -0.00385395      -0.17794651      -0.33527598
Fe       9.85121733      13.68718927      17.58349150       2.44900000       0.17047015       0.51210591       0.05407629
Fe       7.55556845      12.63995654      17.52049593       2.84500000      -0.00569144      -0.13284178       0.34911133
Fe      13.21744939       7.37574891      12.92996679       2.19400000      -0.20650147      -0.10459049      -0.26866763
Fe      13.76362743      12.65971620      18.14863519       2.62100000       0.00131274      -0.00645133      -0.27388349
Fe      16.25749927      15.96079624      17.71285647       2.91500000       0.02960016       0.22458750       0.04719162
Fe      13.39565281      12.04532406      11.31135169       2.09500000       0.60362408       0.18653272       0.38864836
Fe      14.26501987      16.79988890      16.59135214       2.59700000      -0.08413555      -0.08440578      -0.11048939
Fe      17.35333693      16.89962837      13.38330626       2.59400000      -0.16283203      -0.12279739      -0.09532722
Fe       9.75060254      13.28829551      12.13694172       2.23300000       0.22026253       0.84727271      -0.85337697
Fe       8.78837913      17.51883805      11.95697454       2.45900000       0.10878318      -0.07176113      -0.46457149
Fe      15.29827753      13.18406087       7.05590839       2.35100000       0.01391338      -0.11691761       0.40631405
Fe      15.67604884      13.11273750      14.53285541       2.56300000       0.17370163       0.22523888      -0.17556885
Fe      17.37524680      11.82350903      13.09166667       2.30100000       0.35017769      -0.50508602      -0.34893420
Fe       8.04781541      15.29018638      17.45009150       2.83000000      -0.06619793       0.15511706       0.33123065
Fe      13.40401222      14.17567486       5.73354016       2.62600000       0.15677980       0.12505628      -0.20330435
Fe      18.71863179      10.11860662      14.09157175       2.86900000       0.26226705       0.05035977       0.15018529
Fe      17.10315426       8.16256937      14.93478610       2.77900000       0.07034313      -0.04604788       0.31138941
Fe      13.82337565      17.44729785       9.61071859       2.48100000       0.06238713      -0.16965935      -0.23590393
Fe       5.67625763      10.28777342      13.25268213       2.81900000      -0.12240912      -0.01852619       0.06945448
Fe      11.96399342       8.75411791      14.58128150       2.58700000      -0.21283548       0.15661550       0.12212820
Fe      10.06274866      15.88953735      15.82567890       2.51400000       0.00343362      -0.35557482      -0.01689095
Fe      11.06040974       7.93931429      12.31641952       2.29600000      -0.22174809      -0.21236411       0.18501723
Fe      13.39622865      18.91379775      15.67777800       2.79700000       0.09475224       0.30385905       0.31926841
Fe      15.39659073       6.89306237      16.04092795       2.83600000      -0.14852165       0.09779059       0.12685444
Fe      13.86635198      15.21512784      14.67690810       1.69300000       0.29808234      -0.53055602      -0.11560919
Fe       8.80761579       8.00123166      16.61110579       2.86500000      -0.14302130      -0.04333541       0.13028672
199
Lattice="24.36732552 0.0 0.0 0.0 25.36955621 0.0 0.0 0.0 25.04938738" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="19.86754165466214 0.8056195667062849 -2.3953535501066345 0.8056195667062849 7.3026064889881726 -3.3822241141734493 -2.3953535501066345 -3.3822241141734493 11.808477202149962" energy=-1488.06592725 stress="-0.0004444833614189261 -1.8023593419794833e-05 5.358965976992491e-05 -1.8023593419794833e-05 -0.0001633763822301307 7.566826180466009e-05 5.358965976992491e-05 7.566826180466009e-05 -0.00026418324578263624" free_energy=-1488.59470982 "energy_our GAP"=-1494.5284838998846 "binding_energy_our GAP"=-4.029422148297103 "energy_GAP Dragoni"=-688566.8405901294 "binding_energy_GAP Dragoni"=0.6518684615916754 "energy_EAM Mendelev"=-708.0424152605594 "binding_energy_EAM Mendelev"=-3.5580020867364794 energy_Finnis-Sinclair=-731.5775384708388 binding_energy_Finnis-Sinclair=-3.676269037541904 pbc="T T T"
Fe      16.88084423       9.64135257      16.59887915       2.87300000       0.05382235       0.04524769       0.11074226
Fe      12.28325424       8.71761361      12.42038766       1.69100000       0.23940065      -0.54412866       0.10973601
Fe      14.91526467       8.49959039      12.72304076       2.54100000       0.41473289      -0.27843701      -0.09064297
Fe      11.36063803      13.40729692      11.48543753       2.34800000       0.06290676       0.00207049       0.00859785
Fe      11.76267834      12.00892698      20.04938738       2.92200000      -0.21570719       0.16434550      -0.00326203
Fe      14.31551929      12.41913337      14.59028718       2.37400000       0.13993337       0.11758766       0.38697883
Fe       6.35865096       9.58754388      17.07998138       2.89800000      -0.25043308      -0.29754496      -0.01479173
Fe      11.34417481      11.03462580      12.23417373       2.19500000      -0.16951005      -0.51248820      -1.12837541
Fe      13.42470849      12.55748058       7.91549893       2.36300000      -0.12261288      -0.29003757       0.08422032
Fe      11.17797849       7.07136929      15.92554384       2.45700000      -0.07144820       0.18523256      -0.36437537
Fe      12.62690440       5.55494789      10.05637571       2.93600000       0.03031128      -0.12262008      -0.06856811
Fe      16.69214603       9.00540096       8.45220034       2.98800000      -0.38793451       0.28937904      -0.18525456
Fe      17.61210205      17.28682688      13.02916873       2.95100000      -0.25363762       0.15473004      -0.20002949
Fe       9.30803379      18.49950514      12.60780689       2.36400000      -0.02370691      -0.20537959       0.10969012
Fe      12.52703284       5.36948432      14.45534294       2.95300000       0.10202711       0.09439607       0.33742270
Fe      13.45892728      11.06768863       6.07133415       2.78800000       0.02113765      -0.37164227       0.01055781
Fe       9.28514766      11.97297418      18.98871475       2.83100000       0.09925629       0.16546037       0.63594457
Fe      15.54312005      16.40135470      12.03524745       2.22000000       0.20529287       0.47254311      -0.01024592
Fe      16.59427797      12.71674904      13.90813120       2.46600000      -0.21224639       0.54602966      -0.36727136
Fe       9.08624533      11.76392033       7.38734836       2.61100000       0.14017374       0.20338053       0.10875550
Fe      14.61540961      20.02630431      11.11547872       2.87700000       0.13617914       0.08269611      -0.01815191
Fe      13.27851233      16.23825698       5.99463032       2.59000000      -0.39839212       0.00803856       0.08116463
Fe       8.12278195      10.09117245      15.71444733       2.19900000      -0.15361024       0.21731089      -0.02900570
Fe       5.61154813      10.67537328      10.14562985       2.65400000      -0.06735557       0.12747291      -0.29478625
Fe       7.67420480       7.73788146       8.08332539       2.69700000      -0.45294029       0.08185498      -0.23527952
Fe       8.04637342      12.51935547      14.87015578       2.56200000       0.48863054      -0.29576518       0.11905898
Fe      12.85328605      13.95783814      15.85076626       1.93400000       0.04038762      -0.31799098      -0.86917576
Fe       6.74797723      14.45574416      10.72664458       2.23800000      -0.33234747      -0.16085128       0.01306365
Fe      15.53801406      12.91481112       6.47140061       2.56800000       0.37470018       0.09076465       0.17421665
Fe      12.77899213       8.72437158      19.05303696       2.83900000      -0.05150088      -0.39619369       0.08917507
Fe      15.26299806       9.44021008      10.18913963       2.25300000       0.67670470       0.07177381      -0.01330716
Fe      14.74963600      20.36955621      14.46485935       2.92100000       0.07251630       0.20333764      -0.19089797
Fe       9.00522261      13.66110079      17.31521994       2.18200000       0.29813015       0.33396059      -0.23423339
Fe       5.96862314      13.51476797      14.78160998       2.66800000      -0.26951218       0.11336711      -0.31878799
Fe      14.30575994      12.75712895      17.06715460       2.13700000      -0.26480785      -0.28640352       0.55421447
Fe      12.61280721      18.36350239       7.04535887       2.86200000       0.15830094      -0.01600015      -0.10734564
Fe      14.59232655       8.87697065       6.59363530       2.81600000       0.14708981      -0.02504533       0.20053008
Fe       6.24275170      12.00137641      12.37480639       2.57000000       0.27552132      -0.09818987       0.08127065
Fe      10.64012030      17.16273869      18.65688387       2.88700000       0.13093913      -0.43327430       0.28678712
Fe      11.01807366      10.28062883      18.47209642       2.48500000       0.37862963       0.12950980      -0.06263914
Fe      17.20794463      15.50146461      10.48512439       2.72000000       0.20211807      -0.25793622       0.08933273
Fe      11.21178348      17.93097211      16.41154672       2.57300000      -0.19453856      -0.01562665      -0.17442153
Fe      11.21346256       5.00000000      12.08296144       2.91400000      -0.04568094      -0.19301447      -0.12259796
Fe       7.31729823      13.59722456       6.44914036       2.79700000      -0.06264695       0.05934098      -0.26135632
Fe      10.04882198      15.74976757       8.48022951       2.20800000      -0.39533911      -0.31344310       1.32877596
Fe       5.61633860       9.68279802      12.40136604       2.84000000      -0.25035607      -0.41477750       0.04780406
Fe      11.43219057       9.42756459      10.18659009       2.42600000       0.02846460       0.41710235       0.04242177
Fe      12.34139047      15.17484490      19.55475177       2.89900000      -0.05323506       0.08553225       0.06601504
Fe      15.65097465       7.06623743      10.94353101       2.95600000      -0.15948664       0.11602036       0.25221251
Fe      17.50577838      12.03024775       7.71088738       2.89600000      -0.14809693      -0.06064035      -0.13759370
Fe      11.53219460      15.42957874      17.28900047       2.36900000      -0.20212347      -0.11359267       0.09783539
Fe       8.25211318      16.23280629      12.38691889       2.54200000      -0.37609129      -0.43725843       0.07482014
Fe      11.90647072      12.19465882      13.98667098       2.09800000       0.30886199       0.23281385       0.55652951
Fe      11.36498478       9.28241458      14.39362662       1.99400000      -0.04291189       0.51293652      -0.02795745
Fe      16.47446073      12.08118440      16.27247527       2.31500000      -0.12480916      -0.09360574      -0.34313941
Fe      18.04903172      10.95239982      12.69200674       2.56400000       0.11174143       0.16049930      -0.05638737
Fe       8.45295492       9.38148077       6.32022087       2.80500000       0.16695371      -0.35034895       0.18728798
Fe       9.07568686       8.21742087      14.33021644       2.47600000       0.16480135      -0.04796129      -0.13364715
Fe      16.00520252      13.41338422       9.06680633       2.44200000      -0.26610683      -0.22346292       0.32301262
Fe       9.09284059       8.12021032       9.92788704       2.53400000       0.09072426      -0.05621670       0.42524151
Fe      11.40692950      12.65358292       6.13445140       2.39400000      -0.16743095       0.23612721       0.19839006
Fe       5.93939103      11.00390313      14.77269482       2.86700000      -0.07602916      -0.05045930       0.29945449
Fe      16.48674529      18.63638048      15.17184086       2.91500000      -0.08954452      -0.12740437       0.04900306
Fe      13.72719240      17.76437150      10.96587490       2.41700000      -0.23793660       0.14326113       0.17051410
Fe      18.26512126      11.11056400      15.09694883       2.85900000       0.46892642       0.36184729      -0.08945811
Fe      15.46431201      18.66017877      12.92096332       2.53300000      -0.38825866      -0.05071263       0.08531815
Fe       7.29841378      11.83409151      17.12503524       2.80800000      -0.16166883       0.34887092       0.13687942
Fe      13.10373149      19.44499452      12.95991088       2.38900000       0.52649306       0.01232848      -0.09536820
Fe      12.03340030      14.64535117       7.40535016       2.36600000       0.08777531       0.02974532      -0.11888180
Fe       6.48363402       8.56835317      14.75209938       2.80500000       0.02011061      -0.16047107      -0.29638810
Fe      12.26849324      19.96519790      10.48416442       2.80500000       0.32666690       0.15632050       0.13985775
Fe      11.84409208       7.42012568       8.69087281       2.62100000      -0.50343586       0.37842998      -0.18073347
Fe       6.45652899      15.86207567      14.18549016       2.64600000      -0.06697493      -0.10871650      -0.37301686
Fe      11.47328738      18.03218909      11.65833262       2.36600000       0.50383192      -0.19740615      -0.05142443
Fe       9.62159931      17.03393145      10.56751455       2.18700000      -0.09616190      -0.30061278      -0.08216670
Fe      13.92132100      13.15059950      19.36881782       2.82000000       0.21375628      -0.07532009       0.24375313
Fe      13.36062298      16.95861084      13.30981951       2.36600000      -0.54989504       0.13357141      -0.06136928
Fe       8.57285692      14.92955922      14.92249953       2.35700000      -0.31646210       0.06920326       0.29896298
Fe      10.26662444       9.25659174      16.35374482       2.14600000       0.11685007       0.41735151      -0.11133224
Fe       7.75679194      10.20455505      13.37766278       2.31700000       0.17729183       0.28778305       0.22324786
Fe      15.91684917      10.68169549       5.80004578       2.86700000       0.29451196      -0.15623286      -0.10802541
Fe      11.73325429      13.06533113      18.00873212       2.62300000      -0.11658049      -0.25118931      -0.05321023
Fe       7.39056048       7.98205821      12.23519214       2.44500000       0.11161625       0.00670261       0.13210672
Fe       8.35691979      13.91391624       8.56217380       2.44100000      -0.37181435       0.00038347       0.50002720
Fe       8.11252475      16.00857096       7.13763956       2.85200000      -0.54881843       0.08957643      -0.25946527
Fe      15.30247455      14.12888595      11.33591176       2.21700000       0.08904068      -0.60541294       0.18399315
Fe      13.59175058      10.21486468      14.00325155       2.52700000      -0.13340588      -0.13448853       0.00104825
Fe       7.05638833      17.01084436      16.18538746       2.85300000       0.19485002      -0.10501849      -0.15279683
Fe      13.52957279       6.82466696      16.73322424       2.95300000      -0.00173706       0.12839957      -0.19141567
Fe      13.16170177       7.70619655      14.41018234       2.28300000       0.37429630      -0.46494084       0.60953699
Fe      14.55616158      10.55292519      16.21597631       2.33800000       0.11418824      -0.00327606      -0.04141637
Fe       7.10401986      18.12079825      13.58218893       2.92700000      -0.18798356       0.04869092      -0.23597481
Fe       9.99028298      13.84333046      13.36961449       2.21200000      -0.43574460      -0.03442660      -0.29921106
Fe      19.12654825      14.69984415      11.65813034       2.88600000       0.09784262      -0.13258921      -0.00201602
Fe       9.94463323       5.78326640       9.73513635       2.78400000      -0.13568664      -0.10387755      -0.13328858
Fe       6.29853829      12.21151517       8.27372462       2.60200000      -0.04735240      -0.24782104      -0.36340785
Fe      15.38853702      15.22742164       5.47917634       2.90400000       0.32894599       0.00798922       0.22923702
Fe      19.36732552      12.05011995      11.00079395       2.90300000       0.16244227       0.26166679       0.10389435
Fe      11.40378109      18.12466481       9.14130954       2.48400000      -0.03276403      -0.28954143      -0.06814849
Fe       8.34741150       7.71544602      16.50591743       2.89400000      -0.04140758      -0.43905966      -0.00641826
Fe      14.45853355      14.71996095       7.66087968       2.29800000      -0.17149794       0.39365300      -0.33524680
Fe      15.35047573      10.97023096       8.00648052       2.27900000       0.80072895      -0.07410986       0.13381501
Fe      14.65196025      14.61803492      13.60425565       2.18300000      -0.17665828      -0.09839191      -0.16630240
Fe      12.17166968      11.31525888      16.18388013       2.55200000       0.15178656       0.03948251      -0.17168375
Fe       6.97163673      14.58868551      16.63762933       2.76200000      -0.28113794       0.04379515       0.40759297
Fe      17.20586278      14.97010089      13.25070592       2.51300000      -0.01908872      -0.08252984       0.17550351
Fe       9.76543548      11.23582818       9.93225887       2.63900000       0.01233208      -0.17572329       0.00463781
Fe       9.78366932      19.53932766      10.46104394       2.86300000       0.07383100       0.23637853      -0.11612885
Fe      17.61222063      16.28704930      15.32377409       2.84200000      -0.10681394       0.20222520       0.08323600
Fe      14.48637823       7.50601093       8.59006369       2.81200000       0.25132501      -0.12965729      -0.41296298
Fe      14.56813989      11.85376538      10.07724973       2.20300000       0.63748436      -0.17099001       0.27109805
Fe      12.93113862      16.47068916       8.60756258       2.47000000      -0.05209898      -0.06544592       0.18310404
Fe      13.45672186       7.84042831      10.57726929       2.20500000       0.13403246       0.43632767      -0.27504758
Fe      15.13285810       6.38620288      13.96642831       2.94300000       0.14886508      -0.00344505       0.00256175
Fe       6.00122945      16.48823518      11.69323942       2.87300000       0.09981865       0.16747104       0.25484925
Fe      16.19305637      13.94677248      17.96448669       2.96000000      -0.03969634      -0.04719729       0.06364708
Fe       9.22359521      16.05749454      17.02180396       2.50500000      -0.26015831       0.46347505       0.09001587
Fe      15.16233450       8.32505547      15.48339863       2.50800000      -0.12256774       0.06934059      -0.10553183
Fe      17.32346035      13.07214468      11.48892009       2.35300000      -0.15075335      -0.01421771      -0.07817761
Fe       9.06052274      18.03230529       8.44521492       2.87600000      -0.31061104       0.16225939      -0.06235430
Fe       9.82027409      11.54610333      16.75773830       2.24800000      -0.40561951       0.11475540      -0.27264352
Fe       7.55141364       6.29582022      10.37223182       2.90500000      -0.07968460      -0.01423715      -0.18508841
Fe       5.00000000      13.00217147      10.31288130       2.81000000       0.09401185      -0.09330112      -0.18395829
Fe      13.50143930      13.64673022       5.56053408       2.68800000      -0.02207574       0.34380121      -0.38604171
Fe      13.51034539      10.23757126      11.48123368       1.89800000      -0.16690330       0.62909516      -0.96308281
Fe       8.60799235       9.65867838      18.09052417       2.79000000      -0.12294604       0.24400273       0.45925868
Fe       9.69540819      14.31150762       6.51420835       2.40600000       0.20772806      -0.21957587       0.01639295
Fe      10.71474362       7.78806819      18.10817881       2.87200000      -0.04911642      -0.03298963       0.45752519
Fe       9.14587226      12.38141926       5.10442118       2.90800000      -0.22297303      -0.23671616       0.12999917
Fe      15.07804656      16.04799330       9.60165849       2.42900000       0.03660887      -0.27724199      -0.30680426
Fe       7.83104240      10.06582481      11.04821746       2.33600000      -0.28862060       0.31187479       0.21275668
Fe       7.70300744      10.13476762       8.62692577       2.38600000       0.48281699      -0.03686904       0.32662243
Fe      16.86824485      14.94662072       7.64227523       2.91900000       0.04817203       0.34121111      -0.03771602
Fe      18.44880963      13.60953615       9.39272095       2.77600000       0.09149336      -0.10187817      -0.15512922
Fe      10.62071556      13.46119778      15.60830255       2.07400000      -0.52146477      -0.09268099       0.12422671
Fe      15.62670074      11.24704590      12.17274578       2.46900000      -0.33854469      -0.22791275      -0.34500926
Fe      17.21817904      11.15283757       9.99944209       2.67200000      -0.01171009      -0.12802237      -0.13926386
Fe       9.87420709      11.05256418      14.33209403       2.25500000       0.24490880      -0.25143846       0.27784925
Fe       9.25697286      14.31974822      10.82313576       2.65200000      -0.02193712       0.45911137       0.12633924
Fe       9.03967537      11.96665951      12.24596180       2.50600000      -0.25708023      -0.12520460      -0.26009333
Fe      13.07354179      17.29491541      17.83217109       2.87000000       0.34045236       0.40949818       0.27088456
Fe      14.09644407      18.75480062       8.91629643       2.71700000       0.05415068       0.05988485      -0.11299608
Fe      16.12372849      10.29158187      14.24374247       2.42100000       0.27186651       0.14820429       0.44094790
Fe      13.32639208      14.01631675       9.75583503       2.25600000      -0.18326704       0.16709797       0.01943472
Fe      17.08208446       9.17752901      11.62808708       2.74900000      -0.03945327      -0.57514683      -0.03512070
Fe      13.87701879      18.44069299      15.41089585       2.59100000      -0.03878869       0.11170469      -0.27298232
Fe      10.65336638      10.42694228       5.71069086       2.73200000      -0.35716449      -0.04095960      -0.07321506
Fe      12.71023297       8.98922747      16.64116439       2.45400000       0.23303306      -0.27274164       0.01456490
Fe      16.08770383      18.09288270      10.34260503       2.91500000       0.02922980       0.08491231       0.24322838
Fe      12.11017385      20.07412362      15.16981173       2.90200000      -0.12610263      -0.00886736      -0.08537566
Fe      10.94245571      15.80975285      15.02121933       2.33600000       0.28040494      -0.40493211      -0.18435367
Fe      15.05430540      17.07557811       7.38301817       2.85800000       0.19661634       0.22563619      -0.18499888
Fe      11.45408384      14.94033904       5.00000000       2.90200000      -0.17280920       0.01211631      -0.03627379
Fe       5.77166128       9.63125095       7.61314750       2.89200000       0.12147480      -0.00583317       0.21362209
Fe      17.97165847      13.83751251      15.60335851       2.79000000       0.18907828       0.00334640       0.11569537
Fe      15.47951601      16.67162830      14.39849576       2.21900000       0.45518959       0.05974572       0.35749510
Fe       5.11643308      14.20656538      12.54729586       2.86100000       0.05133676       0.21739620       0.17757950
Fe      14.94564846       8.94244896      17.93552520       2.77200000      -0.02841570      -0.41167988       0.17697298
Fe      18.96731364      13.08739537      13.47891566       2.80700000       0.17214573      -0.27660742      -0.07657941
Fe      10.93673472      20.29469179      12.74078639       2.84700000      -0.18336469       0.21854112      -0.04010192
Fe      11.15359881       7.18487922      11.06862356       2.15700000      -0.06853465      -0.20472108      -0.01100461
Fe      10.77188629      13.28434816       8.83942217       2.55200000      -0.15644365       0.16715164       0.01159469
Fe       7.58341811      13.91895987      12.91241598       2.45200000      -0.16379520       0.33357381      -0.63997045
Fe       7.61862726      18.31233226      10.83029336       2.83300000      -0.44886064       0.17332014       0.35107681
Fe       9.12448431       6.38707905      12.22805904       2.54900000      -0.07810168       0.15274707      -0.12193454
Fe      11.35466775      18.03581141      14.05877794       2.34600000       0.45238324       0.06603625       0.14983904
Fe      13.34267511       9.73957092       8.63382510       2.59700000       0.05683140      -0.05262185       0.16073160
Fe      11.51746602      11.08353467       7.85479297       2.25900000      -0.24221061      -0.26684051       0.11592586
Fe      13.55041374      12.64169095      12.24210792       2.53600000      -0.11934658       0.17268627      -0.37850315
Fe      11.42217482      15.54319016      10.29911625       2.19700000       0.66611107       0.30133080      -0.43858309
Fe       6.98109587      11.15584983       6.17701977       2.74700000      -0.01069554       0.34456672      -0.12703168
Fe      12.17596194       8.80149833       6.61508257       2.79000000       0.05532745       0.01918099       0.39762282
Fe      12.34472122      14.44412762      13.59298274       1.93400000       0.21695304       0.28411468       0.39754589
Fe      10.05571317      14.56549799      19.19466739       2.89100000       0.00397397       0.10188223       0.00674899
Fe      13.37416214       6.20059441      12.34786423       2.63600000      -0.22016233       0.50801176      -0.17362230
Fe       7.57916715      12.29714936      10.22515129       2.49200000       0.36179572       0.17618330       0.07865721
Fe      13.28759114      16.20043529      15.62949224       2.36800000       0.13030025      -0.07374003      -0.27854196
Fe      15.71189927      11.22588078      18.41608673       2.86400000       0.28758714       0.10588721       0.13012584
Fe      15.44764687      16.82099849      16.78153948       2.86700000       0.06524638       0.20987562       0.26465645
Fe       9.75818711       6.96666699       7.50660095       2.85700000       0.40186948       0.05790999       0.05111778
Fe      13.30605325      15.39056634      11.64289155       1.98200000      -0.51911311      -0.22967355      -0.78148486
Fe       9.00924636      17.29330007      14.75694403       2.40300000      -0.22381715      -0.00012081      -0.04924358
Fe      15.65655855      14.56848550      15.73279736       2.53000000      -0.11405462      -0.39931721       0.27359597
Fe      12.22791458      11.77873096      10.01285053       2.18300000       0.22703126      -0.45117904       0.33970018
Fe      11.05803874       6.99268386      13.46204776       2.17900000      -0.11274178      -0.32111166       0.08656015
Fe       6.37780464       8.40248671      10.05463951       2.69100000      -0.25664024       0.03692573      -0.21737413
Fe       9.71283934      19.58575507      14.84603893       2.81800000      -0.08598160       0.27323742       0.05849392
Fe       9.78445918       9.10796466      12.13981597       2.59600000       0.18529719       0.08448161       0.50961122
Fe      13.33244106      10.91843535      18.40897462       2.41500000      -0.14469325      -0.06578894       0.19373695
Fe       6.05284235      14.68494852       8.36776285       2.92900000       0.20750940       0.14814273      -0.05836690
Fe       8.94309966      18.46035430      16.93961224       2.85300000       0.15479864      -0.12523398       0.13203467
Fe       7.44007052       6.46395870      14.05003986       2.84300000      -0.08129628      -0.44164385       0.30206653
Fe      17.20619575       8.28977621      13.96153572       2.96500000      -0.35388336       0.08329933      -0.01853946
Fe      10.65765152      16.01218216      12.63283506       2.44500000      -0.05735830       0.01285368      -0.11757165
Fe      13.94438804      15.04994008      17.79708405       2.42800000       0.16086625      -0.19239095      -0.06603354
Fe       7.61898622      16.27231685       9.55251627       2.47400000       0.32358364      -0.34148198      -0.19456834
Fe      10.74304556      16.80005179       6.66539089       2.76100000       0.52679704       0.35144562      -0.59796160
Fe       9.60766700       5.72736071      14.85314964       2.89900000      -0.43235689      -0.00700602      -0.22997648
Fe      10.11525856       9.24313140       8.03962137       2.39600000      -0.41958028      -0.00590211      -0.44250193
200
Lattice="25.125617090000006 0.0 0.0 0.0 25.094674800000004 0.0 0.0 0.0 24.75379202" Properties=species:S:1:pos:R:3:magnetic_moments:R:1:forces:R:3 virial="18.735350241953114 1.0276156586755116 -5.375993772850178 1.0276156586755116 10.508782594145869 3.892842017194878 -5.375993772850178 3.892842017194878 19.38790838615295" energy=-1495.92218888 stress="-0.00042545831161837415 -2.3335972772671733e-05 0.000122082651475924 -2.3335972772671733e-05 -0.00023864239749615503 -8.840197651197684e-05 0.000122082651475924 -8.840197651197684e-05 -0.00044027715848692035" free_energy=-1496.43314938 "energy_our GAP"=-1502.746010047344 "binding_energy_our GAP"=-4.032958812102242 "energy_GAP Dragoni"=-692025.7757005681 "binding_energy_GAP Dragoni"=0.6578672960845324 "energy_EAM Mendelev"=-711.3165394488797 "binding_energy_EAM Mendelev"=-3.5565826972443984 energy_Finnis-Sinclair=-734.5274341362896 binding_energy_Finnis-Sinclair=-3.672637170681448 pbc="T T T"
Fe      17.93998804      13.21279082      10.45099346       2.34900000      -0.04595521       0.24961736       0.31780098
Fe       8.40988666      11.10748552      18.16975059       2.70700000       0.20929526      -0.13561478      -0.25183554
Fe      14.99058322       6.03232396      12.40068800       2.59600000      -0.42783622      -0.38501390       0.13409343
Fe      16.29993509      19.29701209      11.84253002       2.88800000      -0.11313414       0.12932087      -0.11864354
Fe      17.26618219      18.45753863      13.98788170       2.86100000       0.14628708       0.46974638       0.05441093
Fe       6.33355289      16.52635288       9.94562132       2.87000000      -0.10624613       0.04817852       0.04605960
Fe       8.02335218      13.50689647      13.86666029       2.42200000       0.40376996      -0.31990289      -0.41070993
Fe      14.70427650      18.77866027      13.76417483       2.62600000      -0.17012084      -0.12804748       0.17418550
Fe      11.53739833      12.81570336       9.07496081       1.78500000      -0.20155579      -0.21884842      -0.68097448
Fe      10.79793959      13.35946156      13.30932532       2.55400000      -0.37004657       0.11953055      -0.05197199
Fe      15.49611153       9.14594040      15.94188587       2.51000000      -0.59152585       0.20356390       0.30239040
Fe      10.31972350       9.93414875      11.20468925       2.53900000       0.13561116       0.22241093      -0.29595331
Fe       9.02384123       7.47652022      15.76206170       2.83500000       0.03078772      -0.12472776      -0.05032049
Fe      15.95161121      17.03458443      12.47944785       2.20700000      -0.24975954      -0.06035534      -0.39728103
Fe      14.16630265      18.19081191      11.37524201       2.21100000       0.05162317       0.17657668      -0.05753579
Fe      11.15584460      10.95834628      15.25151594       2.42600000      -0.11052335      -0.56885584      -0.31007579
Fe      17.03574546      14.93254056       6.99373647       2.73700000       0.30847818       0.18560056      -0.09297904
Fe      12.12271640      16.26142733       6.86577767       2.56800000       0.36870384      -0.38286676       0.26594681
Fe       8.97802451      11.35814599       9.59438747       2.42900000      -0.40874775      -0.06334187       0.00965273
Fe       6.56877456      10.51256156      16.36995955       2.66600000      -0.30689898      -0.03779942      -0.19463031
Fe      14.50610005      10.83806394      11.51769138       1.97900000       0.10303713      -0.39614863      -0.06376188
Fe       8.59843804      17.31966394      15.62300574       2.66700000       0.23839487      -0.36175403       0.11168423
Fe       9.58730664      18.33699376       9.36240204       2.90000000       0.02588831       0.41642463      -0.09368325
Fe       7.51048175      12.34543787       7.79204440       2.76500000      -0.24803853      -0.10354580       0.09209576
Fe       8.33556702      16.43103806      17.92279688       2.72800000      -0.14399265       0.12995015       0.15502461
Fe      16.12266950      17.24828462      10.05925020       2.52800000       0.06523227      -0.04774586      -0.02144552
Fe       7.69073411      15.95799328      13.52372335       2.17200000      -0.56249195       0.23888223       0.31564376
Fe      12.71718705      12.56967198      14.59433900       2.18300000      -0.27679336      -0.39979435       0.13198939
Fe      13.28698386       7.12459113      11.04671727       2.18100000       0.51639666      -0.49950382      -0.60117343
Fe      18.44795259      11.03433553      14.11457436       2.53500000       0.34237462       0.07266833       0.00042768
Fe      16.40359329       8.80926834       8.65398395       2.61700000       0.27273559       0.04781076      -0.17023175
Fe      11.37037337      16.66468750       9.18285680       2.16000000      -0.37760311       0.07307176      -0.26110552
Fe       8.68808840      16.03848105       9.45329709       2.60800000       0.06495910      -0.00870004       0.12524653
Fe       8.91263141       9.88469797      15.55288000       2.50200000       0.69357907       0.14259269       0.15360074
Fe      15.85839228       7.11556002      10.42413995       2.76200000      -0.07621515       0.00528409      -0.24685575
Fe       7.90613683       8.82762076      17.49946677       2.83400000      -0.27927239      -0.27339123       0.06158447
Fe      15.66563671      13.30663901      11.35392226       2.26800000      -0.11193936      -0.29548944       0.10490191
Fe      19.55248373      14.85193288      11.88053648       3.02000000      -0.49260576      -0.13011523       0.06577001
Fe       9.97621865       5.30180813      11.65139330       2.87100000      -0.19783874      -0.05252973       0.00714062
Fe      12.33272706       5.32174887      12.45793037       2.78400000      -0.31005258      -0.11470589       0.07487985
Fe      13.82719357      17.00701677       9.01036565       2.43600000       0.25147984       0.34515373      -0.12283618
Fe      14.40825051      19.22275981       9.22668159       2.98400000      -0.05532070      -0.34305369      -0.07922133
Fe       8.57558347      10.22267559       7.33428590       2.73500000      -0.23489385       0.10317193      -0.06908318
Fe      13.02487781      14.84564807       9.18485767       2.43400000      -0.55881250      -0.12465184      -0.16605538
Fe      11.95842438      18.28778280      12.92370297       2.37000000       0.03055750      -0.14354065       0.05741178
Fe      12.20670927       7.89260367      17.84477990       2.88700000       0.18819897       0.02553936      -0.04491089
Fe      10.45943589      14.76028003       8.17882519       2.17800000       0.47087155       0.29296210       0.28836079
Fe       6.86918789       8.58638379      14.97259019       2.71300000      -0.12162346      -0.14483250       0.36151299
Fe      18.10117412      13.57618973      13.16321138       2.43300000      -0.02040561       0.27691949      -0.43520136
Fe       5.10673496      14.61946022      16.08990889       2.80300000       0.02959135      -0.28855614      -0.32463324
Fe      10.15171103      15.54121270      16.75404425       2.20700000      -0.45945706      -0.02180816       0.41651995
Fe      12.01382856      18.79901574      10.31298720       2.67700000       0.25367990      -0.01069939       0.01554399
Fe      13.92484941       5.36691152      14.39478002       2.80400000       0.07631731       0.04620654       0.35385307
Fe      15.78279721      14.59702117      18.99884529       2.90400000      -0.23750422       0.13336463       0.34119044
Fe      10.82410224       7.52311082      11.56331333       2.45300000      -0.04750688      -0.38707787       0.12825076
Fe      13.00426717      12.44700201      16.97541305       2.50200000       0.10222432      -0.06710632      -0.08325703
Fe      10.20833544      15.58591839      19.26598821       2.83700000       0.10636933      -0.09479252      -0.22424696
Fe      11.90527750      18.55135169       7.90897135       2.85900000       0.11967653       0.28500293      -0.28632358
Fe      17.15087471      15.30170631      11.30626342       2.27400000       0.57123217       0.01231777      -0.06748397
Fe       7.12594758      14.72906105      11.39712104       2.40500000      -0.05643254      -0.06653752      -0.18476321
Fe       6.12578652      12.55498259      12.64969450       2.42500000      -0.56731795      -0.32148875      -0.62812970
Fe      14.50744754      12.26558549      13.16811948       1.80300000       0.56619401       0.29287507       0.78109276
Fe      17.98372499      14.59979798      17.40174642       2.90200000       0.06609449       0.35780217       0.02224761
Fe      10.68789164      10.20948086       8.51686814       2.32300000       0.38847144       0.52498108       0.14977113
Fe      18.13072395      10.73136055       9.80025732       2.73600000       0.27470505       0.02068084      -0.30231566
Fe      13.54661747       9.73219654      14.12969623       2.70800000       0.11013107      -0.07989700      -0.07878842
Fe      13.69650827      16.78415422      16.02056169       2.52800000       0.53270705       0.27980240       0.40318936
Fe      15.39986294       7.40915054      14.31913501       2.55000000       0.34925895       0.19576750       0.26989477
Fe      13.17061857      10.25859107       5.41083759       2.84200000       0.10724022      -0.26973965      -0.26763879
Fe       8.31599345      14.62554458       7.18449998       2.78900000      -0.17677469      -0.19068188      -0.08392316
Fe      14.52439222       8.59613828      18.04502208       2.86500000      -0.20113020      -0.25945034       0.02504773
Fe      14.43722591      15.18061757       7.00277697       2.51200000      -0.31691203      -0.08682665       0.27419393
Fe      10.31181399      13.28920793      15.74898308       2.41400000       0.32357376      -0.11043641       0.08321274
Fe      14.49838284      14.24088447      15.15902711       2.58000000       0.55696703      -0.07270570      -0.08689400
Fe      10.09869001       8.23455262       7.35240256       2.76000000      -0.09904112      -0.59556715       0.02623744
Fe      15.84829297      11.61795393       9.51685668       2.67300000       0.10845084       0.29783417      -0.07272213
Fe      11.50553496      13.93717298      18.13520427       2.45100000      -0.26698015       0.23856424      -0.16727164
Fe       8.52426465      12.62740317      11.76377582       2.48600000       0.58535532      -0.88418053       0.13788720
Fe      10.68130009      11.64260216      17.53374758       2.55900000      -0.22776954      -0.02779991       0.13703155
Fe      15.75924587      14.72835008      13.19947365       2.22400000      -0.38067585       0.10247230      -0.10445198
Fe      13.08616797      15.04272109      19.65525289       2.88500000       0.15738546      -0.17711796       0.02000835
Fe      12.11529168      16.41567390      17.78909813       2.53000000       0.13127491      -0.10008818      -0.01659194
Fe      16.13958148       9.98955654      13.70361249       2.54300000      -0.64435543       0.43937759      -0.35532958
Fe      12.71230192      10.21784642      18.81448516       2.72000000      -0.14081171       0.28609003       0.02296184
Fe      15.53620116      18.47774475      16.13270729       2.95900000       0.02373338      -0.30636003      -0.01441473
Fe      18.48162785      12.80548127      15.84889179       2.65600000       0.25308106      -0.15276562      -0.04654895
Fe      11.85309984       6.51579163       7.68446053       2.89200000      -0.05780286       0.17069383      -0.18334458
Fe       5.91459606      12.53867934      15.11236006       2.53500000       0.15462964       0.48432310      -0.18804398
Fe      17.99521398      15.50848983       9.17058954       2.83400000      -0.16137205       0.26109885      -0.33858472
Fe       6.49441379       8.42142626      12.59799789       2.80600000      -0.49958201       0.28322104       0.34769182
Fe      17.74837747       8.70883379      14.69886700       2.83700000       0.10048434      -0.20966238       0.31013943
Fe      15.95148817      12.80767129       6.92159396       2.40100000      -0.07187460       0.07418323       0.08369660
Fe      14.59687748      15.48506876      11.07718239       2.36900000       0.19208648       0.21986420       0.18621064
Fe       8.82890501      13.70133353      17.80557758       2.40900000       0.02719193       0.00397016      -0.23831688
Fe       8.96663325       8.71316486       9.53993970       2.54800000       0.21551167       0.45353260      -0.13856173
Fe      12.19077354      14.81924974      15.43745009       2.58000000      -0.26617317       0.11942305       0.16474993
Fe      14.40921200      16.80199612      18.58272428       2.91700000      -0.00997316       0.08939586      -0.21770131
Fe      11.37818128      15.78517221      13.17177028       2.04200000       0.07464391      -0.16410178      -0.79586832
Fe       5.06437537      10.42756143      14.05666221       2.87600000       0.20274238      -0.20077009       0.11519582
Fe      16.39693600       9.52828916      10.98732044       2.21700000      -0.00858153      -0.15781350       0.02970790
Fe       5.48646415      10.48334066      11.63371058       2.84800000       0.03900998       0.11116709      -0.07958607
Fe      20.12561709      12.71493355      13.96273531       2.83100000       0.29852608       0.18090071      -0.06177622
Fe      12.31190479      11.44434242       7.26041192       2.14400000       0.16806278      -0.25301533      -0.07937990
Fe       8.03459226      14.72028218      19.73716570       2.81900000      -0.34313481       0.00646257       0.28190960
Fe       9.79925398      16.88093460       7.29065001       2.84600000      -0.31396405       0.17158359      -0.15355077
Fe      16.49075256      12.40506107      14.42907883       2.23100000      -0.48222955       0.48145336      -0.18437794
Fe      18.56045119       9.60118230      12.17539335       2.72000000       0.12869290      -0.16180328       0.41625720
Fe      15.02075424      10.94697402      17.86269460       2.67700000      -0.11204399      -0.52408121      -0.09553472
Fe      12.77791193      18.93996576      15.12213743       2.86600000       0.34147584       0.24479417       0.21300628
Fe       8.28349201      12.13465711      15.82591505       2.40300000       0.35678061       0.12040199       0.00781396
Fe       8.41185252       7.32754807      11.47289634       2.71000000       0.26319594       0.00163268       0.12301989
Fe       7.58877566      14.76872754      15.91205700       2.61300000       0.07151170       0.05054412      -0.22413162
Fe       8.82006319      13.69722880       9.56803886       2.48000000       0.33021663      -0.37630975       0.31540449
Fe      15.93703633      15.87602220      16.97598786       2.41500000      -0.19331578       0.00428310       0.10003969
Fe       5.71518215      14.66197022      13.70545978       2.64600000      -0.27381438      -0.30192570       0.33808181
Fe      13.89367366      14.66492371      17.41248380       2.42000000      -0.42844279       0.01798515       0.06180169
Fe      11.31346491      17.12070565      15.27289396       2.35000000       0.11788641       0.00221019      -0.40734409
Fe      10.30922342       9.23282296      17.48690046       2.47700000       0.12857484       0.35007181      -0.02486248
Fe      17.92283137      16.79693954      15.84123782       2.87200000       0.19472214       0.28919173       0.38034031
Fe      14.18269328       5.00000000      10.38796490       2.89200000       0.22849822       0.01760248       0.08002227
Fe      19.36419882      14.86824713      15.02587493       2.85300000       0.41363663       0.16628342       0.00067297
Fe       7.84645782      10.05193633      11.46683862       2.46100000       0.02133257       0.24127681      -0.25362668
Fe      12.83598190       7.38742316      13.48312002       2.48100000      -0.24168634       0.17891424      -0.02654836
Fe      10.00840897      19.26187534      11.82162089       2.95400000      -0.19484240       0.30550144       0.02828528
Fe      13.42370386      12.90799799      10.68335174       2.43200000       0.16133332       0.05221305      -0.03534032
Fe      15.77906235      16.64392936      14.71781656       2.19500000       0.11535138      -0.32676030       0.42140835
Fe      13.92145626      12.58730811       5.70679712       2.46700000       0.37430364       0.14538559       0.24236096
Fe      14.28920219       9.09223730       9.61741435       2.44800000      -0.00529324      -0.62757127       0.48603413
Fe      15.93897899      16.93183144       7.74436614       2.74500000       0.71429352      -0.03987489      -0.12068300
Fe      10.33619358      17.01449752      11.21438152       2.11500000      -0.09225573       0.09402094       0.32564416
Fe      14.06309655      12.84591372       8.34747064       2.39800000      -0.33082973      -0.24846132       0.21407306
Fe      10.35912550      17.97715927      17.18103540       2.86900000      -0.34283536       0.30830253       0.25551056
Fe      12.27023705      13.81702120       7.03508938       2.13100000      -0.06254003      -0.12343873      -0.11634862
Fe      11.47948972      12.43328080       5.15625356       2.81800000      -0.33289322      -0.04248894      -0.45851308
Fe       5.00000000      14.09636934      11.08593690       2.98100000      -0.11564966       0.19911744       0.03494223
Fe       6.18450511      16.68013433      15.14605865       2.85900000      -0.22428635       0.11084834       0.41130937
Fe       7.40036630      18.34766499      13.66471417       2.91800000      -0.02330812       0.14802358      -0.13109682
Fe      12.97760250       9.96908044      16.53095244       2.52000000      -0.02855683      -0.19575074      -0.00693416
Fe       5.75096320      16.67311904      12.33475680       2.89900000      -0.11802841       0.13331804       0.06822706
Fe      11.93380327      12.29576748      19.75379202       2.70800000      -0.31024438      -0.15591521       0.43610900
Fe      14.60568344      10.56496655       7.60674155       2.37000000      -0.09386262       0.35767758      -0.08753130
Fe       9.59245051      12.76239725      19.75338669       2.80000000       0.42199358      -0.06511570      -0.08503604
Fe      17.10071600      10.73119203       7.49487241       2.77700000       0.41612202      -0.22887388      -0.13603226
Fe      11.70834378       8.20229131       9.47522590       2.48300000       0.11976093       0.15962173      -0.13959028
Fe       6.94692530      10.09683324       9.23995722       2.81500000      -0.34848291      -0.07112447      -0.10420594
Fe       9.92932337      12.47045111       7.28121301       2.39100000       0.60256945      -0.04191578       1.16810498
Fe      14.01466500       6.87954354       8.72275458       2.70700000      -0.24211962       0.22031056      -0.30645020
Fe      10.36389813      10.34270072      19.60382744       2.89600000      -0.18286677       0.12695952       0.12652552
Fe      14.07787638      12.82319120      19.03397878       2.61100000       0.37587654       0.42867179       0.19423357
Fe      12.24929174      11.34865722      12.61793359       2.23700000       0.01888813      -0.02250347      -0.02995147
Fe      13.97024744      17.79659385       6.72523915       2.87000000      -0.29282693       0.00467628       0.27363916
Fe      11.19843340       9.23670595      13.36310048       2.28100000      -0.48005950       0.17036773       0.47472007
Fe      13.61228794      16.52528962      13.58963337       2.60100000       0.28854884      -0.39890410      -0.22067489
Fe      17.01939841      10.92354976      16.25221911       2.70500000       0.44854464      -0.73543564      -0.00267912
Fe       9.30119961      15.01009294      12.09147755       2.22100000       0.07400658       0.23822703       0.02842826
Fe      19.44275287      11.86482186      11.75451959       2.82000000       0.32349274       0.12787050       0.03465260
Fe      10.31336748      14.53703468       5.75771731       2.83900000       0.03349416       0.15319595      -0.42184672
Fe      13.09572309      14.18876011      12.63876469       2.63600000       0.23980758       0.04882278       0.34369104
Fe      15.47637696      14.37161382       5.11203897       2.89500000      -0.12078381      -0.18413128      -0.27930558
Fe       9.64210193      15.24009141      14.55534816       1.93500000       0.43220189       0.00591612      -0.01466236
Fe      11.01705678      14.62352876      10.65792254       2.38600000       0.42978609       0.27881693       0.16106874
Fe       6.63344417      12.30325922      10.23764689       2.58600000       0.12499739       0.04030512      -0.07917149
Fe       7.29369146      10.77768081      13.75898532       2.49200000       0.45904676       0.18017938       0.29031118
Fe      12.58676470      16.50534852      11.24437105       2.08900000      -0.00947239      -0.83598478       0.02196463
Fe      11.28417488       8.36281062      15.48508456       2.44000000       0.23815154      -0.31757404      -0.03647533
Fe      14.68998954      11.47378115      15.52817001       2.31100000      -0.06676560      -0.12487105      -0.18977615
Fe       7.99772247      17.44250703      11.43849408       2.69000000      -0.08583691      -0.15155079      -0.05539625
Fe       6.58596743      14.36828037       8.93584624       2.73100000      -0.22737557       0.23046686       0.09668742
Fe       7.75629490       6.57912860      13.75938712       2.89700000      -0.12767323      -0.18237165      -0.01989874
Fe      12.87295505      14.74940694       5.00000000       2.89900000       0.06762248       0.10304344      -0.17947380
Fe      16.00514901      13.09167477      17.05951740       2.64800000      -0.37497309       0.28222852      -0.29690319
Fe      17.08009481      11.53492030      12.04171156       2.42200000      -0.62168986       0.33703560      -0.12746213
Fe      10.60795072      10.30005697       5.96941679       2.78000000       0.05432148      -0.06513073      -0.17951716
Fe      16.98117234      14.58949075      15.22593880       2.25300000       0.25445947       0.11461759      -0.08153806
Fe      13.61081636       7.54403216      15.88116783       2.55800000       0.04421876       0.14506683       0.18362164
Fe      12.65522507       9.26755668      11.53555488       1.97100000       0.01253681       0.34475898       0.38339369
Fe      13.12741983      20.09467480      12.24624784       2.97400000       0.26068647       0.44855411       0.00964820
Fe      14.74148835       8.48564201      12.30904231       2.27200000       0.18038376       0.24592896      -0.54428142
Fe       9.62335732      17.42730606      13.42246518       2.23800000      -0.50937595       0.19004937      -0.06018172
Fe       9.69309346      11.18879495      13.37038725       2.50400000      -0.45035314       0.24882244       0.07858120
Fe      18.22092448       8.23301184      10.19978131       2.89400000      -0.01554716      -0.27198857       0.03753608
Fe      10.90208784      12.27509909      11.07248684       1.97700000      -0.91233915       0.00523253       0.58342241
Fe       8.81698292      12.30105750       5.43835558       2.91000000      -0.25238567      -0.02812977      -0.44203690
Fe       6.57138305      12.76939161      17.48287469       2.79300000      -0.28553264       0.29094077       0.03165007
Fe      11.89353224       5.54912770       9.98668330       2.63400000      -0.10944309       0.29757051      -0.28080229
Fe      12.76417584      10.78166953       9.63694507       2.38300000      -0.24126161       0.28462847      -0.11216490
Fe      15.79159684      14.51380625       9.10603851       2.70600000       0.04084340      -0.23550850       0.01343559
Fe      17.09038185       7.70779658      12.54632847       2.73500000       0.19733568      -0.16975004      -0.08386259
Fe      17.96582480      12.93159396       8.24495093       2.76100000       0.04633038       0.02510959      -0.27579844
Fe      11.80856065       5.97706235      15.23559365       2.85300000      -0.10359732      -0.18053684       0.37875170
Fe      10.35671282      19.25423743      14.63781036       2.95000000      -0.28317038       0.08474470       0.10757071
Fe      18.07368190      17.69337185      11.48503225       2.91700000       0.31703862      -0.26583598      -0.04305326
Fe      18.09328324      16.19690081      13.46490556       2.55600000      -0.34769943      -0.45838701      -0.04285731
Fe       6.42826380      15.11013121      17.99078792       2.71200000       0.01384327      -0.10112680       0.28241901
Fe      12.54242660       8.91143595       7.34879025       2.56000000       0.20382841       0.12926975       0.30322825
Fe      14.84133821       8.45369964       6.79981046       2.85500000       0.04068283      -0.22768492      -0.18838233
Fe       9.85936505       6.54856417       9.34389559       2.79900000      -0.24428263      -0.41448101      -0.08631046
Fe       8.84248325       8.74624499      13.37909975       2.49800000       0.54197241       0.06216359      -0.20488422
Fe      15.60903410      10.78529851       5.49597150       2.87900000      -0.14733520       0.00093914      -0.04298454
Fe      10.16675629       6.66897955      13.70064560       2.51900000       0.34552079       0.13111899      -0.38146188
