Model name: model_name=MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_000 a1: a1=[1, 1, -1] a2: a2=[-1, 1, 0] a3: a3=[1, 1, 2] Species: species=Fe Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.567322999238968 cohesive_energy=4.225801871834611 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=120.0 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: 0.019078175360928262 Energy: -0.0811197396044664 Energy: -0.081119763755434 Energy: 0.019078175360928262 Energy: 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distance = 2.33034474369488 Angstroms sigma value = 219 ======================================== theta = 78.46304096718453 ======================================== Energy: 0.8054253446115773 Energy: 0.8341280984598712 Energy: 0.8257853008994681 Energy: 0.8054253446104275 Energy: 0.8341280984587215 Energy: 0.8257853009166893 Energy: 0.8054253446115773 Energy: 0.8341280984655942 Energy: 0.825785300967255 Energy: 0.8054253446115773 Energy: 0.8822450555022746 Energy: 0.8199547765159847 Energy: 0.828038089699933 Energy: 0.8822450555034244 Energy: 0.8199547765090859 Energy: 0.828038089699933 Energy: 0.8822450555034244 Energy: 0.8199547765343557 Energy: 0.828038089699933 Energy: 0.8822450555034244 Energy: 0.852296627723663 Energy: 0.7968605747853438 Energy: 0.8442207747611096 Energy: 0.8522966279190274 Energy: 0.7968605747473999 Energy: 0.8442207732980199 Energy: 0.852296628435086 Energy: 0.7968605747485497 Energy: 0.8442207775493109 Energy: 0.8522966287155107 Energy: 0.85085343126692 Energy: 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0.8374789100626738 Energy: 0.8102509102713619 Energy: 1.1402135965040348 Energy: 0.9374168088388115 Energy: 1.045683882709285 Energy: 0.9582224044398939 Energy: 0.9374168088090604 Energy: 1.0456838137279645 Energy: 0.9582224044377661 Energy: 0.9374168088133161 Energy: 1.045683319824444 Energy: 0.9582224044398939 Energy: 0.9374168087388421 Energy: 0.7949525711123389 Energy: 0.8412798149192439 Energy: 1.0658883880325187 Energy: 0.7956583853190166 Energy: 0.8029156361407186 Energy: 1.0693004565033732 Energy: 0.7943687983546852 Energy: 0.8412797964238612 Energy: 1.065891193974841 Energy: 0.7949540385515352 Energy: 0.9715780384409681 Energy: 0.8066679594110029 Energy: 0.9255525538081225 Energy: 0.9715785136321834 Energy: 0.8066679608764212 Energy: 0.9255578729990113 Energy: 0.9715778827209536 Energy: 0.8066679599660961 Energy: 0.9255499971560862 Energy: 0.971578149806914 Energy: 0.8019034176163046 Energy: 0.9260632930247323 Energy: 0.7671891976804418 Energy: 0.801903427889166 Energy: 0.9260632537283645 Energy: 0.766658486821787 Energy: 0.801903744661309 Energy: 0.9260632578375169 Energy: 0.7671892327932219 Energy: 0.801903518966702 Energy: 0.8365320863943877 Energy: 0.8531104070414288 Energy: 1.1385006331179108 Energy: 0.8365320761449324 Energy: 0.8531104069095806 Energy: 1.1385006226132321 Energy: 0.8365320722931318 Energy: 0.8531104069414593 Energy: 1.1385006279793524 Energy: 0.8365320653382176 Energy: 0.8731934510564586 Energy: 0.9238554629592427 Energy: 1.0200613368139748 Energy: 0.8771497157356279 Energy: 0.9238554628869351 Energy: 1.0200613470336788 Energy: 0.873193319948801 Energy: 0.9238554632825569 Energy: 1.0200613346700875 Energy: 0.8771354273479042 minimum gb energy = 0.7241917294146227 eV minimum distance = 2.25772230524023 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: 0.6279793907865088 Energy: 0.7768633073310504 Energy: 0.7589965820154289 Energy: 0.6279793908012377 Energy: 0.7768633069545114 Energy: 0.7577760704271318 Energy: 0.6279793907756559 Energy: 0.7768633073001127 Energy: 0.7590140542754179 Energy: 0.6279793907942608 Energy: 0.8802015952687803 Energy: 0.7008121539290041 Energy: 0.7173409958991666 Energy: 0.8802015934819296 Energy: 0.7008121538429561 Energy: 0.717340995885988 Energy: 0.8802015930534519 Energy: 0.7008121537438002 Energy: 0.7173409958635071 Energy: 0.8802015942180937 Energy: 0.7873007276056053 Energy: 0.7430407398672536 Energy: 0.8654688957100668 Energy: 0.787300727604055 Energy: 0.7430407398664786 Energy: 0.8654688957387495 Energy: 0.7873007276063806 Energy: 0.7430407398664786 Energy: 0.8654688957317725 Energy: 0.7873007276063806 Energy: 0.8124324973468174 Energy: 1.0142463429140915 Energy: 0.8735018646136657 Energy: 0.8124324973468174 Energy: 1.014246342911766 Energy: 0.8735018646136657 Energy: 0.8124324973475926 Energy: 1.0142463429148667 Energy: 0.8735018646028129 Energy: 0.8124324973483679 Energy: 0.8695607364345062 Energy: 0.6805511695376174 Energy: 0.8550244276486162 Energy: 0.8695607364376069 Energy: 0.6805511695422687 Energy: 0.8550244020580672 Energy: 0.8695607364283044 Energy: 0.680551169539943 Energy: 0.8550246621854717 Energy: 0.8695607364298549 Energy: 0.8385630639456231 Energy: 0.8483808540526672 Energy: 0.7160804022575297 Energy: 0.8385630643578216 Energy: 0.8483808540418142 Energy: 0.7160804022614057 Energy: 0.838563063006496 Energy: 0.8483808540588688 Energy: 0.716080402266057 Energy: 0.8385630628871846 Energy: 0.8052582244063623 Energy: 0.8148077430740325 Energy: 0.752644039458369 Energy: 0.8052582244063623 Energy: 0.8148077430740325 Energy: 0.7526440392909949 Energy: 0.8052582244063623 Energy: 0.814807743072482 Energy: 0.7526440387005696 Energy: 0.8052582244040367 Energy: 0.8827565730835477 Energy: 0.8975008580297438 Energy: 0.7423684859391813 Energy: 0.8827565744922385 Energy: 0.8975011673718295 Energy: 0.7423684857159923 Energy: 0.8827565735600882 Energy: 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0.725244153190351 Energy: 0.8125999254842813 Energy: 0.738198671027866 Energy: 0.7252441531973277 Energy: 0.8125999254757541 Energy: 0.7381986677052609 Energy: 0.7058191034403659 Energy: 1.0280776504450024 Energy: 0.678636613228566 Energy: 0.7058191032459301 Energy: 1.0280776504271727 Energy: 0.6786366132068602 Energy: 0.7058191029878569 Energy: 1.0280776504481033 Energy: 0.6786366131712712 Energy: 0.7058191031924408 Energy: 0.8383664352701389 Energy: 0.7337471531296592 Energy: 0.8196826180944173 Energy: 0.8383664358397043 Energy: 0.7337471528445244 Energy: 0.8196826180231688 Energy: 0.8383664354568932 Energy: 0.7337471529251458 Energy: 0.8196826180247191 Energy: 0.838366435363939 minimum gb energy = 0.6279793907756559 eV minimum distance = 2.20507873909705 Angstroms sigma value = 33