Model name: model_name=EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 a1: a1=[1, -1, 0] a2: a2=[1, 1, -2] a3: a3=[1, 1, 1] Species: species=Fe Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.658364951610565 cohesive_energy=4.002359338941917 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=60.0 Max. denominator: max_denominator=8 Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5 Min. number unit cell repetitions along x direction: x_repeat=1 Min. number unit cell repetitions along z direction: z_repeat=1 Min. cell height (Angstroms): min_cell_height=10.0 Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25 Isolated atom energy: 0.0 eV ======================================== theta = 0.0 ======================================== Energy: 0.018474401579274567 Energy: 0.28165242185940187 Energy: 0.27626268231193346 Energy: 0.28167398828506696 Energy: 0.018474401579274567 Energy: 0.28165242185940187 Energy: 0.27626268231340584 Energy: 0.13565350879340088 Energy: -0.4524201827934735 Energy: 0.04286062348467095 Energy: -0.45538790975356863 Energy: 0.13565350879365087 Energy: -0.45242018301999665 Energy: 0.04286062348272631 Energy: 0.018474401579524596 Energy: 0.2816524218606242 Energy: 0.2762626823050995 Energy: 0.28167398828459467 Energy: 0.018474401579524596 Energy: 0.2816524218601242 Energy: 0.2762626823011824 Energy: 0.1356535087929286 Energy: -0.45242018137619006 Energy: 0.04286062348419868 Energy: -0.45538790933841516 Energy: 0.13565350879365087 Energy: -0.4524201819597218 Energy: 0.04286062348467095 Energy: 0.018474401579524596 Energy: 0.2816524218603742 Energy: 0.2762626823151005 Energy: 0.2816739882838446 Energy: 0.018474401579524596 Energy: 0.28165242185940187 Energy: 0.27626268230679407 Energy: 0.1356535087907339 Energy: -0.45242018293448794 Energy: 0.04286062348344861 Energy: -0.4553879095050711 Energy: 0.13565350879242855 Energy: -0.45242018290906866 Energy: 0.04286062348272631 minimum gb energy = -0.45538790975356863 eV minimum distance = 2.56485450021403 Angstroms sigma value = 5 ======================================== theta = 24.43269767945453 ======================================== Energy: -3.417442358115947 Energy: -3.392228523142388 Energy: -3.413801973013979 Energy: -3.3393495663624853 Energy: -3.4136921323938996 Energy: -3.3936682773276527 Energy: -3.695436238754831 Energy: -3.4311379838709737 Energy: -3.4452100521000437 Energy: -3.9287439575624528 Energy: -3.794955061333581 Energy: -3.43113799842751 Energy: -3.4446816327645866 Energy: -3.928137949498256 Energy: -3.612739978285049 Energy: -3.4098993686829244 Energy: -3.2439723955323863 Energy: -3.438545838172085 Energy: -3.5179983712054628 Energy: -3.4097472202737076 Energy: -3.123564649647181 Energy: -3.286600531883186 Energy: -3.863707965243299 Energy: -3.173836293065772 Energy: -3.5416905532895586 Energy: 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Energy: -1.3396817108434942 Energy: -1.5749711636927635 Energy: -1.1094527435605797 Energy: -1.3024339488092747 Energy: -1.5072843696245317 Energy: -1.358172753072109 Energy: -1.443312490789628 Energy: -1.3034295264508027 Energy: -1.512915018475902 Energy: -1.3581859242592476 Energy: -1.2197482335822072 Energy: -1.5745026089681222 Energy: -0.9962216190189596 Energy: -1.6140983243331075 Energy: -1.5453465196933884 Energy: -1.5801560244793054 Energy: -0.9962284215123213 Energy: -1.378813818336533 Energy: -1.3026501308068525 Energy: -1.1094480961386588 Energy: -1.5438047125107315 Energy: -1.3788122146777484 Energy: -1.3025939676204774 Energy: -1.1080026975079396 Energy: -1.2461425992335962 Energy: -1.0638591419442747 Energy: -1.1243844496537678 Energy: -1.459960185418166 Energy: -1.2402582059844325 Energy: -1.0638591418132053 Energy: -1.1246939367082083 minimum gb energy = -1.838497768502739 eV minimum distance = 2.24038818449822 Angstroms sigma value = 39 ======================================== theta = 38.21321070173819 ======================================== Energy: 0.38536260377623277 Energy: -2.5248387748823906 Energy: -2.027106282597651 Energy: -2.468700880981494 Energy: 0.38536260377669473 Energy: -0.5483524495179724 Energy: -1.0858167221269308 Energy: -0.1624945188326983 Energy: -2.0908284707531397 Energy: -2.1051710219209223 Energy: -0.9502932507290699 Energy: -0.16274511095939964 Energy: -2.1353212667131665 Energy: -2.1918521999791736 Energy: -0.4354053968023202 Energy: -1.4114288782438997 Energy: -2.203027691737521 Energy: -2.1671837031968377 Energy: -0.4366174000247256 Energy: -1.4114139387344748 Energy: -2.201264157798149 Energy: -1.3539573571757344 Energy: -0.820059741983222 Energy: -1.7142966334120535 Energy: -1.2404703065122873 Energy: -0.4892726125306945 Energy: -0.8027620771634175 Energy: -1.4953570612647986 Energy: -0.6883099482988764 Energy: -0.6071928175912505 Energy: -2.2820310413506104 Energy: -2.014851104812885 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distance = 2.21927398860194 Angstroms sigma value = 21 ======================================== theta = 46.82644889274107 ======================================== Energy: -0.978156345605352 Energy: -0.7963286171922914 Energy: -1.474296725748027 Energy: -0.8166850504490948 Energy: -0.9781563456059129 Energy: -0.7963286172175297 Energy: -1.5082602511857586 Energy: -0.8796763584146287 Energy: -1.7256905265356024 Energy: -1.3564095608863878 Energy: -1.4725779259756373 Energy: -0.8796763585250654 Energy: -1.7265446925994594 Energy: -1.356409560893118 Energy: -1.014789387200886 Energy: -1.021467353619408 Energy: -1.2449299918243155 Energy: -0.9700064314810064 Energy: -1.0147893871543607 Energy: -1.0214673267979464 Energy: -1.244929991825998 Energy: -1.388032925132785 Energy: -1.6184344148582424 Energy: -1.2120054255714734 Energy: -1.1627386284462067 Energy: -1.388032925208449 Energy: -1.6184353531325986 Energy: -1.2120054255731558 Energy: -1.5792925187956532 Energy: -1.1522909972540136 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Energy: -1.146610562264305 Energy: -1.2090298708425453 minimum gb energy = -1.76667149650958 eV minimum distance = 2.2291475086243 Angstroms sigma value = 113 ======================================== theta = 52.659006983369785 ======================================== Energy: -4.748807725912481 Energy: -4.159469861504991 Energy: -4.0515800409203555 Energy: -4.127251888833364 Energy: -4.748807519739206 Energy: -4.083873511036378 Energy: -4.675411623090901 Energy: -3.9578615413159017 Energy: -3.6429076293054856 Energy: -3.8891415030784904 Energy: -3.897890472742535 Energy: -4.006185503883979 Energy: -3.642891173977305 Energy: -3.8855022303281075 Energy: -4.406370996675621 Energy: -5.024972660398452 Energy: -4.970294102751441 Energy: -4.558574675233766 Energy: -4.40637099665371 Energy: -5.013948052047192 Energy: -4.970431046267043 Energy: -4.408002333380111 Energy: -4.289745414726227 Energy: -4.257609863153029 Energy: -5.358776264065558 Energy: -4.408002333405152 Energy: -4.290655589364195 Energy: -4.253797643359467 Energy: -4.78108048397535 Energy: -4.331999150483975 Energy: -4.573721134258397 Energy: -4.776779409683312 Energy: -4.782842924625056 Energy: -4.464893348824624 Energy: -4.574924322444438 Energy: -4.677144214032212 Energy: -5.379697619989362 Energy: -4.380319650593977 Energy: -3.7954835799503783 Energy: -4.676382237641935 Energy: -5.379818734042863 Energy: -4.4242110843575695 Energy: -4.170994108206585 Energy: -5.179772674833401 Energy: -5.251392199342531 Energy: -3.9095585824939736 Energy: -4.289486510656777 Energy: -5.197439587192922 Energy: -5.2575782394359445 Energy: -4.899552084055233 Energy: -3.4739628975586854 Energy: -5.0930423262753415 Energy: -4.6546615265379945 Energy: -4.9473741071932515 Energy: -3.45704866089634 Energy: -5.090137289090312 Energy: -4.260451291908186 Energy: -4.504678308120318 Energy: -4.422100634027818 Energy: -5.263920234941077 Energy: -4.249674413890545 Energy: -4.480310624709256 Energy: -4.435834149183666 Energy: 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Energy: -4.725707110952515 Energy: -4.498968572253937 Energy: -4.425531227097788 Energy: -4.713485216197557 Energy: -4.564042977658874 Energy: -4.38920541028021 Energy: -4.6645455488758065 Energy: -5.045882107768055 Energy: -4.8604611895168235 Energy: -4.389218755050518 Energy: -4.611538676042268 Energy: -5.298505421202908 Energy: -4.191871985723413 Energy: -4.256220205265492 Energy: -4.588763097037894 Energy: -3.6553188463526674 Energy: -4.191869191103684 Energy: -4.22440192220031 Energy: -4.681191474135378 Energy: -4.19416261361331 Energy: -4.991350348212805 Energy: -4.141402230109257 Energy: -5.604667664073708 Energy: -4.192630678091165 Energy: -4.9922756368308985 Energy: -4.145681570851837 Energy: -3.6553783597328047 Energy: -4.9732520088626195 Energy: -3.863668335893192 Energy: -4.713514871452946 Energy: -3.6551299830462547 Energy: -5.154056121895833 Energy: -3.8594529988395387 Energy: -4.539653443627411 Energy: -3.9049156326180796 Energy: -5.678061047383057 Energy: 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Energy: -4.37799895556682 Energy: -4.240899420342489 Energy: -4.69209092572578 Energy: -4.284530350859157 Energy: -4.425244721766246 Energy: -4.324557231281286 Energy: -4.635652825060819 Energy: -4.285635958733028 Energy: -4.430474568986432 Energy: -4.650538004254758 Energy: -4.49599592708502 Energy: -4.867590712487072 Energy: -5.338736829002192 Energy: -4.6973879309600095 Energy: -4.493243957953599 Energy: -4.407103675429877 Energy: -3.4198936083176177 Energy: -3.9097347414338093 Energy: -3.9819257888396877 Energy: -4.715380331046032 Energy: -3.4158753703524365 Energy: -3.803999414054539 Energy: -4.0004898813646825 Energy: -4.7682836261421615 Energy: -4.9837471542735985 Energy: -4.3107963221826955 Energy: -5.29165839634956 Energy: -4.7846612814252225 Energy: -4.895182178847634 Energy: -4.306794481811446 Energy: -4.218713279044685 Energy: -4.069771926374512 Energy: -4.679353947707398 Energy: -4.583464932653098 Energy: -4.2174498870534585 Energy: -4.090261068209336 Energy: 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Energy: -4.705033158771907 Energy: -4.6203502595056705 Energy: -4.548521543910594 Energy: -4.715372862025172 Energy: -4.705838988316833 Energy: -4.560804201326856 Energy: -4.706301907013097 Energy: -4.640898228353969 Energy: -4.86541527891516 Energy: -3.708587720859598 Energy: -4.907777936052653 Energy: -4.657260331611014 Energy: -4.836032917877281 Energy: -4.55729710295544 Energy: -4.996880055911725 Energy: -4.93974068596375 Energy: -4.170406030316856 Energy: -4.557296708148546 Energy: -4.993542764250133 Energy: -4.066236784421774 Energy: -4.769145158094188 Energy: -4.094349792640261 Energy: -3.6954070661010086 Energy: -4.7542061004847245 Energy: -4.80153004135971 Energy: -4.093172724070308 Energy: -3.68205976063619 Energy: -4.318290040434828 Energy: -3.893561185102322 Energy: -4.436315787440923 Energy: -3.7434711112489003 Energy: -4.317642038612192 Energy: -3.9345370281950314 Energy: -4.423271979289566 Energy: -4.415892646978728 Energy: -4.794053985907424 Energy: -4.214811310482128 Energy: -4.7726776004250056 Energy: -4.40753499147619 Energy: -4.786773977448488 Energy: -4.216167278597903 Energy: -3.803876007004793 Energy: -5.415229334798441 Energy: -3.7533141605680984 Energy: -4.024410294554594 Energy: -3.803875927963944 Energy: -5.492588000398789 Energy: -3.7522514696638276 Energy: -5.612185021857029 Energy: -4.236076043174169 Energy: -4.174471797578935 Energy: -5.504955553137732 Energy: -5.592367436166928 Energy: -4.236076283340948 Energy: -4.172199572371147 Energy: -4.085140180126269 Energy: -4.027573578536897 Energy: -5.541277801364316 Energy: -4.239684185328962 Energy: -4.085140191577349 Energy: -4.027142521459023 Energy: -4.527521820621784 Energy: -4.479268480398257 Energy: -5.001232029494609 Energy: -4.392024959262604 Energy: -4.715519393178154 Energy: -4.479266395935391 Energy: -5.005676044146652 Energy: -4.389914132594743 minimum gb energy = -5.678061047383057 eV minimum distance = 2.23897581973508 Angstroms sigma value = 365 ======================================== theta = 59.99999999999999 ======================================== Energy: -0.8063608947556975 Energy: -1.4284849081979265 Energy: -1.453351443748698 Energy: -1.4284849445483694 Energy: -0.8063608947564032 Energy: -1.4284849504582808 Energy: -1.492114068678987 Energy: -0.8063608947564032 Energy: -1.4284850324557103 Energy: -1.6256134574469818 Energy: -1.4284847790636341 Energy: -0.8063608947578147 Energy: -1.4284850183969193 Energy: -1.8653640785515435 Energy: -0.8063608947564032 Energy: -1.4284850211176714 Energy: -2.201020130915346 Energy: -1.42848485351038 Energy: -0.8063608947564032 Energy: -1.4284849448142984 Energy: -2.1043597114705164 Energy: -0.8063608947571089 Energy: -1.4284848764390101 Energy: -2.307125736792179 Energy: -1.4284849036233382 Energy: -0.8063608947564032 Energy: -1.4284848414415334 Energy: -1.4921140703218767 Energy: -0.8063608947564032 Energy: -1.4284848847226184 Energy: -2.306944970874813 Energy: -1.4284847774313303 Energy: -0.8063608947556975 Energy: -1.4284848215144368 Energy: -2.311480106172909 Energy: -0.8063608947556975 Energy: -1.4284849232160832 Energy: -2.1666127237104416 Energy: -1.4284848264233774 Energy: -0.8063608947556975 Energy: -1.4284849117447267 Energy: -2.1319074708642067 Energy: -0.8063608947549917 Energy: -1.4284848354060677 Energy: -2.153528791460979 Energy: -1.4284849201419245 Energy: -0.8063608947556975 Energy: -1.42848481754369 Energy: -1.4921140698160984 Energy: -0.8063608947549917 Energy: -1.4284849239518305 Energy: -2.167268474597029 Energy: -1.4284848328630615 Energy: -0.8063608947549917 Energy: -1.4284848403897825 Energy: -2.1300913212225168 Energy: -0.8063608947549917 Energy: -1.4284848639088137 Energy: -1.7305679487004966 Energy: -1.4284849074981707 Energy: -0.8063608947549917 Energy: -1.4284848650219621 Energy: -1.730567937190325 Energy: -0.8063608947549917 Energy: -1.428484800439643 Energy: -1.7305679407054 Energy: -1.4284849557890504 Energy: -0.8063608947556975 Energy: -1.4284847620985501 Energy: -1.7305679522367106 Energy: -0.8063608947535803 Energy: -1.4284849650122642 Energy: -1.7305679366894868 Energy: -1.4284849388345526 Energy: -0.806360894754286 Energy: -1.4284848760531401 Energy: -1.7305679425839045 Energy: -0.8063608947535803 Energy: -1.4284848556781022 Energy: -1.4921140627203808 Energy: -1.428484996942607 Energy: -0.806360894754286 Energy: -1.4284849020150292 Energy: -1.4921140679481797 Energy: -0.806360894754286 Energy: -1.4284848820886058 Energy: -1.4921140643844422 Energy: -1.4284849028219908 Energy: -0.806360894754286 Energy: -1.4284849567603812 Energy: -1.492114068787604 Energy: -0.8063608947528745 Energy: -1.4284850138004854 Energy: -1.492114071055507 Energy: -1.4284848952691898 Energy: -0.806360894754286 Energy: -1.4284850259864177 Energy: -1.4921140688200674 Energy: -0.806360894754286 Energy: -1.4284849763178717 Energy: -1.4921140679919025 Energy: -1.4284848187203216 Energy: -0.8063608947535803 Energy: -1.4284849496033303 Energy: -1.492114066794131 Energy: -0.806360894754286 Energy: -1.4284849291492832 Energy: -1.4921140651060754 Energy: -1.428484908701588 Energy: -0.8063608947535803 Energy: -1.428484856061855 Energy: -1.4921140705828655 Energy: -0.8063608947549917 Energy: -1.4284848788247044 Energy: -1.492114071362368 Energy: -1.428484800974356 Energy: -0.8063608947535803 Energy: -1.4284849000024695 Energy: -1.492114070989907 Energy: -0.8063608947549917 Energy: -1.4284849415475418 Energy: -1.4921140692827968 Energy: -1.4284848948797912 Energy: -0.806360894754286 Energy: -1.4284849863212614 Energy: -1.4921140658220626 Energy: -0.8063608947556975 Energy: -1.428484823507942 Energy: -1.4921140713094387 Energy: -1.42848484116149 Energy: -0.8063608947549917 Energy: -1.4284847259900741 Energy: -1.4921140686874559 Energy: -0.806360894754286 Energy: -1.428484917074791 Energy: -1.4921140688334762 Energy: -1.4284848443330063 Energy: -0.8063608947549917 Energy: -1.4284848785982636 Energy: -1.4921140708495324 minimum gb energy = -2.311480106172909 eV minimum distance = 2.34397190060889 Angstroms sigma value = 23