Model name: model_name=MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_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=3.611098542809487 cohesive_energy=4.242432836593574 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: 0.018592704275307414 Energy: 0.32628249396106007 Energy: 0.32628249395961145 Energy: 0.018592704275307414 Energy: 0.32628249396106007 Energy: 0.32628249396106007 Energy: 0.018592704275307414 Energy: 0.32628249396106007 Energy: 0.32628249395961145 Energy: 0.018592704275307414 Energy: 0.3229006577902784 Energy: 0.022650538230081334 Energy: 0.3229736760014409 Energy: 0.3229006577902784 Energy: 0.02265053823152997 Energy: 0.32297425669865515 Energy: 0.3229006577902784 Energy: 0.022650538230081334 Energy: 0.3229742302438314 Energy: 0.3229006577902784 Energy: 0.8478534935905093 Energy: 0.019056914710132135 Energy: 0.019056914710132135 Energy: 0.19616701049824758 Energy: 0.019056914710132135 Energy: 0.019056914710132135 Energy: 1.2536594232835687 Energy: 0.019056914710132135 Energy: 0.24662788329845026 Energy: 0.973561604423041 Energy: 0.3229006577902784 Energy: 0.322973775634929 Energy: 0.022650538230081334 Energy: 0.3229006577902784 Energy: 0.32297440014550977 Energy: 0.02265053823152997 Energy: 0.3229006577902784 Energy: 0.32297474248285996 Energy: 0.02265053823152997 Energy: 0.3229006577902784 Energy: 0.018592704275307414 Energy: 0.32628249396106007 Energy: 0.32628249395961145 Energy: 0.018592704275307414 Energy: 0.32628249396106007 Energy: 0.32628249395961145 Energy: 0.018592704275307414 Energy: 0.32628249395961145 Energy: 0.32628249395961145 Energy: 0.018592704275307414 Energy: 0.3229006577902784 Energy: 0.022650538230081334 Energy: 0.3229729401040294 Energy: 0.3229006577902784 Energy: 0.022650538230081334 Energy: 0.3229740165027438 Energy: 0.3229006577902784 Energy: 0.02265053823152997 Energy: 0.32297464913655033 Energy: 0.3229006577902784 Energy: 0.6487327994810776 Energy: 0.2709902934317202 Energy: 0.019056914710132135 Energy: 0.3729064594240817 Energy: 0.25992413769674866 Energy: 0.019056914710132135 Energy: 0.8065646899217264 Energy: 0.019056914710132135 Energy: 0.019056914710132135 Energy: 0.8065656851763533 minimum gb energy = 0.018592704275307414 eV minimum distance = 2.30670166283773 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: 0.4829458248089686 Energy: 0.5992090023394431 Energy: 0.5996607038977945 Energy: 0.4829458248089686 Energy: 0.5992090023394431 Energy: 0.5996607038977945 Energy: 0.4829458248089686 Energy: 0.5992090023394431 Energy: 0.5996607038977945 Energy: 0.4829458248089686 Energy: 0.5358340150519599 Energy: 0.4770424664658169 Energy: 0.6121303286417942 Energy: 0.5358464981528208 Energy: 0.4770424664658169 Energy: 0.6121303286417942 Energy: 0.5358305522546483 Energy: 0.4770424664658169 Energy: 0.6121303286417942 Energy: 0.5358478334293657 Energy: 0.8424225775421926 Energy: 0.7010302593424625 Energy: 0.7534623069501047 Energy: 0.8424225898072051 Energy: 0.7010302593424625 Energy: 0.7534623069501047 Energy: 0.842422583064629 Energy: 0.7010302593460109 Energy: 0.75346230696075 Energy: 0.8424225604995893 Energy: 0.5993595701864478 Energy: 0.5986885878920205 Energy: 0.48357758627321906 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Energy: 0.5992090023394431 Energy: 0.5996607038977945 Energy: 0.4829458248089686 Energy: 0.5992090023394431 Energy: 0.5996607038977945 Energy: 0.4829458248089686 Energy: 0.535847625772354 Energy: 0.4770424664658169 Energy: 0.6121303286417942 Energy: 0.535846958455052 Energy: 0.4770424664658169 Energy: 0.6121303286417942 Energy: 0.5358368300147885 Energy: 0.4770424664658169 Energy: 0.6121303286417942 Energy: 0.5358483169350297 Energy: 0.8424225954998366 Energy: 0.7010302593424625 Energy: 0.7534623069572015 Energy: 0.8424225627341252 Energy: 0.7010302593424625 Energy: 0.7534623069217173 Energy: 0.8424225702640632 Energy: 0.7010302593424625 Energy: 0.7534623069642985 Energy: 0.8424225619289567 Energy: 0.5993595701899962 Energy: 0.5986885878884721 Energy: 0.48357758627321906 Energy: 0.5993595701899962 Energy: 0.5986885878884721 Energy: 0.48357758627321906 Energy: 0.5993595701864478 Energy: 0.5986885878920205 Energy: 0.48357758627321906 Energy: 0.5993595701864478 minimum gb energy = 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1.0934744350676717 Energy: 1.1039854743239377 Energy: 1.0701565211416775 Energy: 1.0934744350676717 Energy: 1.1039854743239377 Energy: 1.0701565211396011 Energy: 1.0934744350676717 Energy: 1.1039854743239377 Energy: 1.0701565211416775 Energy: 1.0934744350676717 Energy: 1.0586671502821632 Energy: 1.0555055181189088 Energy: 1.0871128636826959 Energy: 1.0586671502821632 Energy: 1.0555055181189088 Energy: 1.0871128636826959 Energy: 1.0586671502821632 Energy: 1.0555055181189088 Energy: 1.0871128636826959 Energy: 1.0586671502821632 Energy: 1.0768473706082726 Energy: 1.157374370120453 Energy: 1.1336902922839083 Energy: 1.0768473706082726 Energy: 1.157374370120453 Energy: 1.1336902922818317 Energy: 1.0768473706082726 Energy: 1.157374370120453 Energy: 1.1336902922839083 Energy: 1.0768473706082726 minimum gb energy = 1.0174727655063769 eV minimum distance = 2.29800077674117 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: 0.9873094765576486 Energy: 1.0454450679264473 Energy: 1.043347944623995 Energy: 0.9873094765576486 Energy: 1.0454450679256908 Energy: 1.0433479446247513 Energy: 0.9873094765576486 Energy: 1.0454450679272038 Energy: 1.043347944623995 Energy: 0.9873094765576486 Energy: 1.0963324904632843 Energy: 0.9702226028963514 Energy: 0.9704053159701168 Energy: 1.0963324904610148 Energy: 0.9702226028971079 Energy: 0.9704053159708733 Energy: 1.0963324904625276 Energy: 0.9702226028963514 Energy: 0.9704053159693602 Energy: 1.0963324904610148 Energy: 1.0265039627554515 Energy: 0.9624918527348635 Energy: 1.0055526661044252 Energy: 1.0265039627546948 Energy: 0.9624918527348635 Energy: 1.0055526661044252 Energy: 1.0265039627554515 Energy: 0.9624918527363766 Energy: 1.005552666103669 Energy: 1.0265039627546948 Energy: 1.0866001289996476 Energy: 1.001545434361514 Energy: 0.9838360709288602 Energy: 1.0866001290019172 Energy: 1.0015454343600008 Energy: 0.9838360709296168 Energy: 1.0866001289996476 Energy: 1.001545434361514 Energy: 0.9838360709288602 Energy: 1.0866001290019172 Energy: 1.050092693301608 Energy: 0.9880783194304321 Energy: 1.1248518595443227 Energy: 1.0500926933076602 Energy: 0.9880783194311886 Energy: 1.1248518595435661 Energy: 1.0500926932902601 Energy: 0.9880783194304321 Energy: 1.1248518595443227 Energy: 1.050092693297069 Energy: 0.9746640510471439 Energy: 0.9987691108930347 Energy: 0.970655926684093 Energy: 0.9746640510471439 Energy: 0.9987691108945477 Energy: 0.9706559266833366 Energy: 0.9746640510479003 Energy: 0.9987691108930347 Energy: 0.970655926684093 Energy: 0.9746640510463874 Energy: 1.1018579062380158 Energy: 1.021445614091265 Energy: 0.9615138545913102 Energy: 1.1018579062372593 Energy: 0.9710340790189033 Energy: 0.9615138545913102 Energy: 1.1018579062387721 Energy: 0.9710340790189033 Energy: 0.9615138545913102 Energy: 1.1018579062372593 Energy: 0.9857607602952227 Energy: 1.159495933200357 Energy: 0.9831049143383703 Energy: 0.9857607602952227 Energy: 1.159495933198844 Energy: 0.9831049143376137 Energy: 0.9857607602959793 Energy: 1.159495933200357 Energy: 0.9831049143383703 Energy: 0.9857607602952227 Energy: 1.121199140538022 Energy: 0.982621015783177 Energy: 0.9885087175661778 Energy: 1.1211991405372654 Energy: 0.9826210157824203 Energy: 0.9885087175661778 Energy: 1.121199140538022 Energy: 0.9826210157854465 Energy: 0.9885087175661778 Energy: 1.1211991405372654 Energy: 1.0879177665284319 Energy: 1.083115551189459 Energy: 1.0975353875414615 Energy: 1.0879177665299449 Energy: 1.083115551189459 Energy: 1.0975353875414615 Energy: 1.0879177665284319 Energy: 1.083115551189459 Energy: 1.0975353875414615 Energy: 1.0879177665299449 Energy: 1.011024457793801 Energy: 0.9770777720289087 Energy: 1.0294684290959886 Energy: 1.0110244577945575 Energy: 0.977077772029665 Energy: 0.9719239911069423 Energy: 1.011024457793801 Energy: 0.9770777720281522 Energy: 0.9719239911069423 Energy: 1.011024457795314 Energy: 0.9992149228038135 Energy: 0.9588591335022597 Energy: 1.0215226682544887 Energy: 0.9992149228038135 Energy: 0.9588591335022597 Energy: 1.0215226682529757 Energy: 0.99921492280457 Energy: 0.9588591335022597 Energy: 1.0215226682544887 Energy: 0.9992149228038135 Energy: 0.9885923467824801 Energy: 1.200493400524905 Energy: 0.9881714680422509 Energy: 0.9885923467824801 Energy: 1.200493400526418 Energy: 0.9881714680430074 Energy: 0.9885923467824801 Energy: 1.2004934005256613 Energy: 0.9881714680422509 Energy: 0.9885923467817236 Energy: 1.0586810750036422 Energy: 0.9628151866104687 Energy: 0.9862431389956756 Energy: 1.0586810750028859 Energy: 0.9628151866104687 Energy: 0.986243139001659 Energy: 1.058681075004399 Energy: 0.9628151866104687 Energy: 0.9862431389941625 Energy: 1.0586810750028859 minimum gb energy = 0.9588591335022597 eV minimum distance = 2.20823529721784 Angstroms sigma value = 33