Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cr bcc EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 [2.794781357049942] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.97390679 0. 0. ] [ 0. 13.97390679 0. ] [ 0. 0. 13.97390679]] Unrelaxed Cell Vector: [13.97390678524971, 0.0, 13.97390678524971, 0.0, 0.0, 13.97390678524971] Unrelaxed Cell Energy: -1036.1229778299275 Energy of Unrelaxed Cell With Vacancy: -1036.1229778299275 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:30 -1030.636025* 0.3978 FIRE: 1 16:55:30 -1030.650354* 0.3771 FIRE: 2 16:55:30 -1030.676616* 0.3402 FIRE: 3 16:55:30 -1030.711233* 0.2946 FIRE: 4 16:55:30 -1030.750970* 0.2489 FIRE: 5 16:55:30 -1030.793728* 0.2099 FIRE: 6 16:55:30 -1030.838272* 0.1805 FIRE: 7 16:55:30 -1030.883456* 0.1578 FIRE: 8 16:55:30 -1030.932118* 0.1322 FIRE: 9 16:55:30 -1030.981515* 0.1000 FIRE: 10 16:55:30 -1031.027768* 0.0576 FIRE: 11 16:55:30 -1031.066107* 0.0499 FIRE: 12 16:55:30 -1031.092020* 0.0554 FIRE: 13 16:55:30 -1031.102425* 0.1017 FIRE: 14 16:55:30 -1031.103981* 0.0976 FIRE: 15 16:55:30 -1031.106898* 0.0897 FIRE: 16 16:55:30 -1031.110823* 0.0784 FIRE: 17 16:55:30 -1031.115306* 0.0642 FIRE: 18 16:55:30 -1031.119878* 0.0481 FIRE: 19 16:55:30 -1031.124110* 0.0310 FIRE: 20 16:55:30 -1031.127663* 0.0230 FIRE: 21 16:55:30 -1031.130518* 0.0170 FIRE: 22 16:55:30 -1031.132210* 0.0183 FIRE: 23 16:55:30 -1031.132481* 0.0295 FIRE: 24 16:55:30 -1031.132528* 0.0292 FIRE: 25 16:55:30 -1031.132618* 0.0285 FIRE: 26 16:55:30 -1031.132748* 0.0275 FIRE: 27 16:55:30 -1031.132911* 0.0261 FIRE: 28 16:55:30 -1031.133099* 0.0245 FIRE: 29 16:55:30 -1031.133305* 0.0226 FIRE: 30 16:55:31 -1031.133520* 0.0205 FIRE: 31 16:55:31 -1031.133759* 0.0180 FIRE: 32 16:55:31 -1031.134013* 0.0150 FIRE: 33 16:55:31 -1031.134271* 0.0115 FIRE: 34 16:55:31 -1031.134514* 0.0084 FIRE: 35 16:55:31 -1031.134728* 0.0086 FIRE: 36 16:55:31 -1031.134907* 0.0086 FIRE: 37 16:55:31 -1031.135057* 0.0081 FIRE: 38 16:55:31 -1031.135200* 0.0071 FIRE: 39 16:55:31 -1031.135351* 0.0067 FIRE: 40 16:55:31 -1031.135512* 0.0069 FIRE: 41 16:55:31 -1031.135651* 0.0063 FIRE: 42 16:55:31 -1031.135708* 0.0036 FIRE: 43 16:55:31 -1031.135711* 0.0034 FIRE: 44 16:55:31 -1031.135718* 0.0031 FIRE: 45 16:55:31 -1031.135727* 0.0026 FIRE: 46 16:55:31 -1031.135737* 0.0020 FIRE: 47 16:55:31 -1031.135746* 0.0014 FIRE: 48 16:55:31 -1031.135755* 0.0014 FIRE: 49 16:55:31 -1031.135762* 0.0013 FIRE: 50 16:55:31 -1031.135768* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -9.999916 Iterations: 430 Function evaluations: 786 Current VFE: -9.999916462650617 Energy of Supercell: -1036.1229778299275 Unrelaxed Cell Volume: 2728.685767907064 Current Relaxed Cell Volume: 2745.1672822049036 Current Relaxation Volume: -16.481514297839567 Current Cell: [[ 1.72866277e+01 0.00000000e+00 0.00000000e+00] [-1.46112654e-04 1.26017039e+01 0.00000000e+00] [-1.03421658e-04 -6.34091633e-04 1.26017038e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:38 -1041.978402* 2.3024 FIRE: 1 16:55:38 -1042.440332* 1.7810 FIRE: 2 16:55:38 -1043.045856* 1.0270 FIRE: 3 16:55:39 -1043.505106* 0.6190 FIRE: 4 16:55:39 -1043.764818* 0.4575 FIRE: 5 16:55:39 -1043.890016* 0.4060 FIRE: 6 16:55:39 -1043.914291* 0.4557 FIRE: 7 16:55:39 -1043.923404* 0.4458 FIRE: 8 16:55:39 -1043.940787* 0.4266 FIRE: 9 16:55:39 -1043.964860* 0.3987 FIRE: 10 16:55:39 -1043.993501* 0.3632 FIRE: 11 16:55:39 -1044.024307* 0.3212 FIRE: 12 16:55:39 -1044.054863* 0.2745 FIRE: 13 16:55:39 -1044.083009* 0.2244 FIRE: 14 16:55:39 -1044.109219* 0.1677 FIRE: 15 16:55:39 -1044.130457* 0.1121 FIRE: 16 16:55:39 -1044.144126* 0.0872 FIRE: 17 16:55:39 -1044.149683* 0.1216 FIRE: 18 16:55:39 -1044.150147* 0.1204 FIRE: 19 16:55:39 -1044.151056* 0.1178 FIRE: 20 16:55:39 -1044.152370* 0.1141 FIRE: 21 16:55:39 -1044.154037* 0.1093 FIRE: 22 16:55:39 -1044.155988* 0.1035 FIRE: 23 16:55:39 -1044.158150* 0.0968 FIRE: 24 16:55:39 -1044.160441* 0.0894 FIRE: 25 16:55:39 -1044.163031* 0.0806 FIRE: 26 16:55:39 -1044.165850* 0.0706 FIRE: 27 16:55:39 -1044.168787* 0.0598 FIRE: 28 16:55:39 -1044.171714* 0.0491 FIRE: 29 16:55:39 -1044.174522* 0.0605 FIRE: 30 16:55:39 -1044.177194* 0.0737 FIRE: 31 16:55:39 -1044.179845* 0.0821 FIRE: 32 16:55:39 -1044.182693* 0.0835 FIRE: 33 16:55:39 -1044.185919* 0.0764 FIRE: 34 16:55:39 -1044.189474* 0.0600 FIRE: 35 16:55:39 -1044.192898* 0.0355 FIRE: 36 16:55:39 -1044.195339* 0.0189 FIRE: 37 16:55:39 -1044.196070* 0.0193 FIRE: 38 16:55:39 -1044.196126* 0.0183 FIRE: 39 16:55:39 -1044.196230* 0.0164 FIRE: 40 16:55:39 -1044.196368* 0.0142 FIRE: 41 16:55:39 -1044.196523* 0.0121 FIRE: 42 16:55:39 -1044.196675* 0.0108 FIRE: 43 16:55:39 -1044.196810* 0.0094 FIRE: 44 16:55:39 -1044.196918* 0.0079 FIRE: 45 16:55:39 -1044.197005* 0.0064 FIRE: 46 16:55:39 -1044.197072* 0.0097 FIRE: 47 16:55:39 -1044.197133* 0.0117 FIRE: 48 16:55:39 -1044.197205* 0.0119 FIRE: 49 16:55:39 -1044.197293* 0.0100 FIRE: 50 16:55:39 -1044.197386* 0.0065 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.437940 Iterations: 193 Function evaluations: 408 Current VFE: -12.437940120469648 Energy of Supercell: -1036.1229778299275 Unrelaxed Cell Volume: 2728.685767907064 Current Relaxed Cell Volume: 2745.9754742688506 Current Relaxation Volume: -17.289706361786557 Current Cell: [[ 1.76360363e+01 0.00000000e+00 0.00000000e+00] [-1.51322276e-04 1.24780820e+01 0.00000000e+00] [-1.05795477e-04 -6.04485284e-04 1.24780820e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:43 -1044.416426* 0.0608 FIRE: 1 16:55:43 -1044.416730* 0.0581 FIRE: 2 16:55:43 -1044.417284* 0.0528 FIRE: 3 16:55:43 -1044.417999* 0.0455 FIRE: 4 16:55:43 -1044.418770* 0.0365 FIRE: 5 16:55:43 -1044.419511* 0.0269 FIRE: 6 16:55:43 -1044.420170* 0.0197 FIRE: 7 16:55:43 -1044.420734* 0.0188 FIRE: 8 16:55:43 -1044.421254* 0.0165 FIRE: 9 16:55:43 -1044.421714* 0.0193 FIRE: 10 16:55:43 -1044.422073* 0.0217 FIRE: 11 16:55:43 -1044.422285* 0.0195 FIRE: 12 16:55:43 -1044.422326* 0.0110 FIRE: 13 16:55:43 -1044.422342* 0.0105 FIRE: 14 16:55:43 -1044.422373* 0.0095 FIRE: 15 16:55:43 -1044.422414* 0.0081 FIRE: 16 16:55:43 -1044.422459* 0.0072 FIRE: 17 16:55:43 -1044.422504* 0.0072 FIRE: 18 16:55:43 -1044.422543* 0.0069 FIRE: 19 16:55:43 -1044.422575* 0.0064 FIRE: 20 16:55:43 -1044.422600* 0.0053 FIRE: 21 16:55:43 -1044.422618* 0.0037 FIRE: 22 16:55:43 -1044.422627* 0.0033 FIRE: 23 16:55:43 -1044.422625* 0.0033 FIRE: 24 16:55:43 -1044.422626* 0.0032 FIRE: 25 16:55:43 -1044.422627* 0.0031 FIRE: 26 16:55:43 -1044.422629* 0.0030 FIRE: 27 16:55:43 -1044.422631* 0.0028 FIRE: 28 16:55:43 -1044.422634* 0.0025 FIRE: 29 16:55:43 -1044.422636* 0.0022 FIRE: 30 16:55:43 -1044.422639* 0.0019 FIRE: 31 16:55:43 -1044.422641* 0.0016 FIRE: 32 16:55:43 -1044.422644* 0.0011 FIRE: 33 16:55:43 -1044.422646* 0.0006 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.444260 Iterations: 326 Function evaluations: 611 Current VFE: -12.444260450668025 Energy of Supercell: -1036.1229778299275 Unrelaxed Cell Volume: 2728.685767907064 Current Relaxed Cell Volume: 2746.0497271041286 Current Relaxation Volume: -17.36395919706456 Current Cell: [[ 1.76427231e+01 0.00000000e+00 0.00000000e+00] [-2.35635593e-04 1.24758851e+01 0.00000000e+00] [-1.09432489e-04 -2.06597276e-04 1.24758864e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:47 -1044.422746* 0.0019 FIRE: 1 16:55:47 -1044.422747* 0.0018 FIRE: 2 16:55:47 -1044.422747* 0.0016 FIRE: 3 16:55:47 -1044.422748* 0.0013 FIRE: 4 16:55:47 -1044.422749* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.444264 Iterations: 299 Function evaluations: 576 Current VFE: -12.44426373805436 Energy of Supercell: -1036.1229778299275 Unrelaxed Cell Volume: 2728.685767907064 Current Relaxed Cell Volume: 2746.0496990229376 Current Relaxation Volume: -17.363931115873584 Current Cell: [[ 1.76427732e+01 0.00000000e+00 0.00000000e+00] [-4.25660693e-07 1.24758678e+01 0.00000000e+00] [-5.95810241e-07 -7.77974054e-06 1.24758682e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:52 -1044.422750* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.444264 Iterations: 107 Function evaluations: 269 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:55 -1044.422750* 0.0010 FIRE: 1 16:55:55 -1044.422750* 0.0009 FIRE: 2 16:55:55 -1044.422750* 0.0009 FIRE: 3 16:55:55 -1044.422750* 0.0007 FIRE: 4 16:55:55 -1044.422751* 0.0006 FIRE: 5 16:55:55 -1044.422751* 0.0004 FIRE: 6 16:55:55 -1044.422751* 0.0003 FIRE: 7 16:55:55 -1044.422751* 0.0002 FIRE: 8 16:55:55 -1044.422752* 0.0002 FIRE: 9 16:55:55 -1044.422752* 0.0003 FIRE: 10 16:55:55 -1044.422752* 0.0003 FIRE: 11 16:55:55 -1044.422752* 0.0003 FIRE: 12 16:55:55 -1044.422752* 0.0003 FIRE: 13 16:55:55 -1044.422752* 0.0003 FIRE: 14 16:55:55 -1044.422752* 0.0002 FIRE: 15 16:55:55 -1044.422752* 0.0002 FIRE: 16 16:55:55 -1044.422752* 0.0002 FIRE: 17 16:55:55 -1044.422752* 0.0001 FIRE: 18 16:55:55 -1044.422752* 0.0001 FIRE: 19 16:55:55 -1044.422752* 0.0001 FIRE: 20 16:55:55 -1044.422752* 0.0001 Optimization terminated successfully. Current function value: -12.444266 Iterations: 179 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -12.444265882508262 Vacancy Formation Energy (unrelaxed): 1.3424607753840974 Unrelaxed Cell Volume: 2728.685767907064 Relaxed Cell Volume: 2746.0496990229376 Relaxation Volume: -17.363931115873584 Relaxed Cell Vector: [17.642837403846507, -4.3842841095380975e-07, 12.475844993654288, -6.129608764888694e-07, -7.821529386793246e-06, 12.475843711804044] Unrelaxed Cell Vector: [13.97390678524971, 0.0, 13.97390678524971, 0.0, 0.0, 13.97390678524971] Relaxed Cell: [[ 1.76428374e+01 0.00000000e+00 0.00000000e+00] [-4.38428411e-07 1.24758450e+01 0.00000000e+00] [-6.12960876e-07 -7.82152939e-06 1.24758437e+01]] Unrelaxed Cell: [[13.97390679 0. 0. ] [ 0. 13.97390679 0. ] [ 0. 0. 13.97390679]] Supercell Size: 6 Unrelaxed Cell: [[16.76868814 0. 0. ] [ 0. 16.76868814 0. ] [ 0. 0. 16.76868814]] Unrelaxed Cell Vector: [16.768688142299652, 0.0, 16.768688142299652, 0.0, 0.0, 16.768688142299652] Unrelaxed Cell Energy: -1790.4205056895964 Energy of Unrelaxed Cell With Vacancy: -1790.4205056895964 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:58 -1784.933553* 0.3978 FIRE: 1 16:55:58 -1784.947881* 0.3771 FIRE: 2 16:55:58 -1784.974141* 0.3402 FIRE: 3 16:55:58 -1785.008754* 0.2946 FIRE: 4 16:55:58 -1785.048481* 0.2489 FIRE: 5 16:55:58 -1785.091227* 0.2099 FIRE: 6 16:55:58 -1785.135759* 0.1805 FIRE: 7 16:55:58 -1785.180940* 0.1578 FIRE: 8 16:55:58 -1785.229611* 0.1323 FIRE: 9 16:55:58 -1785.279027* 0.1001 FIRE: 10 16:55:58 -1785.325336* 0.0578 FIRE: 11 16:55:58 -1785.364153* 0.0500 FIRE: 12 16:55:58 -1785.392627* 0.0556 FIRE: 13 16:55:58 -1785.411063* 0.1035 FIRE: 14 16:55:58 -1785.424047* 0.1534 FIRE: 15 16:55:58 -1785.427444* 0.1436 FIRE: 16 16:55:58 -1785.433638* 0.1253 FIRE: 17 16:55:58 -1785.441613* 0.1010 FIRE: 18 16:55:58 -1785.450215* 0.0738 FIRE: 19 16:55:58 -1785.458424* 0.0469 FIRE: 20 16:55:58 -1785.465517* 0.0334 FIRE: 21 16:55:58 -1785.471038* 0.0322 FIRE: 22 16:55:58 -1785.475052* 0.0294 FIRE: 23 16:55:58 -1785.477113* 0.0327 FIRE: 24 16:55:58 -1785.477399* 0.0429 FIRE: 25 16:55:58 -1785.477556* 0.0425 FIRE: 26 16:55:58 -1785.477862* 0.0418 FIRE: 27 16:55:58 -1785.478300* 0.0406 FIRE: 28 16:55:58 -1785.478847* 0.0391 FIRE: 29 16:55:58 -1785.479478* 0.0371 FIRE: 30 16:55:58 -1785.480162* 0.0347 FIRE: 31 16:55:58 -1785.480872* 0.0318 FIRE: 32 16:55:58 -1785.481657* 0.0281 FIRE: 33 16:55:58 -1785.482486* 0.0235 FIRE: 34 16:55:58 -1785.483321* 0.0177 FIRE: 35 16:55:58 -1785.484117* 0.0155 FIRE: 36 16:55:58 -1785.484836* 0.0165 FIRE: 37 16:55:58 -1785.485474* 0.0165 FIRE: 38 16:55:58 -1785.486078* 0.0153 FIRE: 39 16:55:58 -1785.486734* 0.0136 FIRE: 40 16:55:58 -1785.487514* 0.0139 FIRE: 41 16:55:58 -1785.488399* 0.0105 FIRE: 42 16:55:58 -1785.489230* 0.0062 FIRE: 43 16:55:58 -1785.489714* 0.0038 FIRE: 44 16:55:58 -1785.489601* 0.0066 FIRE: 45 16:55:58 -1785.489622* 0.0063 FIRE: 46 16:55:58 -1785.489659* 0.0057 FIRE: 47 16:55:58 -1785.489705* 0.0048 FIRE: 48 16:55:58 -1785.489749* 0.0035 FIRE: 49 16:55:58 -1785.489785* 0.0020 FIRE: 50 16:55:58 -1785.489809* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.784808 Iterations: 343 Function evaluations: 647 Current VFE: 0.7848077262865445 Energy of Supercell: -1790.4205056895964 Unrelaxed Cell Volume: 4715.169006943406 Current Relaxed Cell Volume: 4711.649212491865 Current Relaxation Volume: 3.519794451541202 Current Cell: [[1.67644985e+01 0.00000000e+00 0.00000000e+00] [4.36505273e-05 1.67645134e+01 0.00000000e+00] [4.60248247e-05 3.55455676e-05 1.67645319e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:03 -1785.491206* 0.0024 FIRE: 1 16:56:03 -1785.491208* 0.0023 FIRE: 2 16:56:03 -1785.491212* 0.0022 FIRE: 3 16:56:03 -1785.491217* 0.0021 FIRE: 4 16:56:03 -1785.491223* 0.0019 FIRE: 5 16:56:03 -1785.491230* 0.0017 FIRE: 6 16:56:03 -1785.491237* 0.0015 FIRE: 7 16:56:03 -1785.491245* 0.0013 FIRE: 8 16:56:03 -1785.491254* 0.0014 FIRE: 9 16:56:03 -1785.491265* 0.0015 FIRE: 10 16:56:03 -1785.491276* 0.0014 FIRE: 11 16:56:03 -1785.491287* 0.0013 FIRE: 12 16:56:03 -1785.491298* 0.0010 FIRE: 13 16:56:03 -1785.491308* 0.0007 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.784705 Iterations: 184 Function evaluations: 396 Current VFE: 0.7847050171619685 Energy of Supercell: -1790.4205056895964 Unrelaxed Cell Volume: 4715.169006943406 Current Relaxed Cell Volume: 4711.594112617009 Current Relaxation Volume: 3.574894326397043 Current Cell: [[1.67643860e+01 0.00000000e+00 0.00000000e+00] [4.42848697e-05 1.67644452e+01 0.00000000e+00] [4.53492120e-05 3.62799241e-05 1.67645165e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:06 -1785.491309* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.784705 Iterations: 233 Function evaluations: 454 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:09 -1785.491309* 0.0007 FIRE: 1 16:56:09 -1785.491309* 0.0007 FIRE: 2 16:56:09 -1785.491309* 0.0007 FIRE: 3 16:56:09 -1785.491310* 0.0006 FIRE: 4 16:56:09 -1785.491310* 0.0006 FIRE: 5 16:56:09 -1785.491311* 0.0006 FIRE: 6 16:56:09 -1785.491312* 0.0006 FIRE: 7 16:56:09 -1785.491313* 0.0005 FIRE: 8 16:56:09 -1785.491314* 0.0005 FIRE: 9 16:56:09 -1785.491315* 0.0004 FIRE: 10 16:56:09 -1785.491316* 0.0004 FIRE: 11 16:56:09 -1785.491317* 0.0004 FIRE: 12 16:56:09 -1785.491318* 0.0004 FIRE: 13 16:56:09 -1785.491320* 0.0003 FIRE: 14 16:56:09 -1785.491320* 0.0002 FIRE: 15 16:56:09 -1785.491321* 0.0001 FIRE: 16 16:56:09 -1785.491321* 0.0002 FIRE: 17 16:56:09 -1785.491321* 0.0002 FIRE: 18 16:56:09 -1785.491321* 0.0002 FIRE: 19 16:56:09 -1785.491321* 0.0001 FIRE: 20 16:56:09 -1785.491321* 0.0001 Optimization terminated successfully. Current function value: 0.784693 Iterations: 262 Function evaluations: 559 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.7846930884950325 Vacancy Formation Energy (unrelaxed): 1.3424607753961482 Unrelaxed Cell Volume: 4715.169006943406 Relaxed Cell Volume: 4711.594112617009 Relaxation Volume: 3.574894326397043 Relaxed Cell Vector: [16.76419577541463, 1.3882157613037458e-05, 16.76437987653044, 1.4804295606684753e-05, 5.3632667142579655e-05, 16.764667248836325] Unrelaxed Cell Vector: [16.768688142299652, 0.0, 16.768688142299652, 0.0, 0.0, 16.768688142299652] Relaxed Cell: [[1.67641958e+01 0.00000000e+00 0.00000000e+00] [1.38821576e-05 1.67643799e+01 0.00000000e+00] [1.48042956e-05 5.36326671e-05 1.67646672e+01]] Unrelaxed Cell: [[16.76868814 0. 0. ] [ 0. 16.76868814 0. ] [ 0. 0. 16.76868814]] Supercell Size: 7 Unrelaxed Cell: [[19.5634695 0. 0. ] [ 0. 19.5634695 0. ] [ 0. 0. 19.5634695]] Unrelaxed Cell Vector: [19.563469499349594, 0.0, 19.563469499349594, 0.0, 0.0, 19.563469499349594] Unrelaxed Cell Energy: -2843.121451164294 Energy of Unrelaxed Cell With Vacancy: -2843.121451164294 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:13 -2837.634498* 0.3978 FIRE: 1 16:56:13 -2837.648827* 0.3771 FIRE: 2 16:56:13 -2837.675087* 0.3402 FIRE: 3 16:56:13 -2837.709700* 0.2946 FIRE: 4 16:56:13 -2837.749428* 0.2489 FIRE: 5 16:56:13 -2837.792174* 0.2099 FIRE: 6 16:56:13 -2837.836708* 0.1805 FIRE: 7 16:56:13 -2837.881890* 0.1578 FIRE: 8 16:56:13 -2837.930562* 0.1323 FIRE: 9 16:56:13 -2837.979974* 0.1001 FIRE: 10 16:56:13 -2838.026273* 0.0578 FIRE: 11 16:56:13 -2838.065074* 0.0500 FIRE: 12 16:56:13 -2838.093606* 0.0556 FIRE: 13 16:56:13 -2838.112716* 0.1037 FIRE: 14 16:56:13 -2838.128853* 0.1544 FIRE: 15 16:56:13 -2838.152332* 0.1612 FIRE: 16 16:56:13 -2838.186579* 0.0800 FIRE: 17 16:56:13 -2838.207728* 0.0575 FIRE: 18 16:56:13 -2838.210567* 0.0523 FIRE: 19 16:56:13 -2838.215346* 0.0431 FIRE: 20 16:56:13 -2838.220809* 0.0313 FIRE: 21 16:56:13 -2838.226013* 0.0312 FIRE: 22 16:56:13 -2838.230627* 0.0430 FIRE: 23 16:56:13 -2838.234663* 0.0435 FIRE: 24 16:56:13 -2838.238042* 0.0330 FIRE: 25 16:56:13 -2838.240705* 0.0140 FIRE: 26 16:56:13 -2838.242114* 0.0110 FIRE: 27 16:56:13 -2838.242285* 0.0245 FIRE: 28 16:56:13 -2838.242429* 0.0234 FIRE: 29 16:56:13 -2838.242692* 0.0212 FIRE: 30 16:56:13 -2838.243035* 0.0180 FIRE: 31 16:56:13 -2838.243409* 0.0141 FIRE: 32 16:56:13 -2838.243775* 0.0097 FIRE: 33 16:56:13 -2838.244108* 0.0089 FIRE: 34 16:56:13 -2838.244400* 0.0092 FIRE: 35 16:56:13 -2838.244674* 0.0089 FIRE: 36 16:56:13 -2838.244919* 0.0078 FIRE: 37 16:56:13 -2838.245109* 0.0059 FIRE: 38 16:56:13 -2838.245203* 0.0048 FIRE: 39 16:56:13 -2838.245193* 0.0058 FIRE: 40 16:56:13 -2838.245204* 0.0058 FIRE: 41 16:56:13 -2838.245226* 0.0057 FIRE: 42 16:56:13 -2838.245255* 0.0056 FIRE: 43 16:56:13 -2838.245291* 0.0054 FIRE: 44 16:56:13 -2838.245331* 0.0052 FIRE: 45 16:56:13 -2838.245372* 0.0049 FIRE: 46 16:56:13 -2838.245413* 0.0046 FIRE: 47 16:56:13 -2838.245457* 0.0043 FIRE: 48 16:56:13 -2838.245502* 0.0039 FIRE: 49 16:56:13 -2838.245549* 0.0034 FIRE: 50 16:56:13 -2838.245594* 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.730879 Iterations: 400 Function evaluations: 716 Current VFE: 0.7308790450192646 Energy of Supercell: -2843.121451164294 Unrelaxed Cell Volume: 7487.5137471369835 Current Relaxed Cell Volume: 7484.902343245451 Current Relaxation Volume: 2.6114038915320634 Current Cell: [[1.95611952e+01 0.00000000e+00 0.00000000e+00] [7.61727334e-07 1.95611911e+01 0.00000000e+00] [3.40292677e-07 1.90017691e-07 1.95611982e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:21 -2838.246080* 0.0028 FIRE: 1 16:56:21 -2838.246084* 0.0028 FIRE: 2 16:56:21 -2838.246091* 0.0027 FIRE: 3 16:56:21 -2838.246101* 0.0026 FIRE: 4 16:56:21 -2838.246112* 0.0025 FIRE: 5 16:56:21 -2838.246125* 0.0024 FIRE: 6 16:56:21 -2838.246139* 0.0022 FIRE: 7 16:56:21 -2838.246155* 0.0021 FIRE: 8 16:56:21 -2838.246175* 0.0019 FIRE: 9 16:56:21 -2838.246198* 0.0018 FIRE: 10 16:56:21 -2838.246224* 0.0016 FIRE: 11 16:56:21 -2838.246253* 0.0016 FIRE: 12 16:56:21 -2838.246283* 0.0015 FIRE: 13 16:56:21 -2838.246316* 0.0013 FIRE: 14 16:56:21 -2838.246347* 0.0009 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.730612 Iterations: 169 Function evaluations: 389 Current VFE: 0.7306116629088137 Energy of Supercell: -2843.121451164294 Unrelaxed Cell Volume: 7487.5137471369835 Current Relaxed Cell Volume: 7484.999113555343 Current Relaxation Volume: 2.5146335816407372 Current Cell: [[1.95612829e+01 0.00000000e+00 0.00000000e+00] [7.53625377e-07 1.95612640e+01 0.00000000e+00] [3.48464522e-07 1.95450099e-07 1.95612906e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:26 -2838.246348* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.730612 Iterations: 113 Function evaluations: 297 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:30 -2838.246348* 0.0009 FIRE: 1 16:56:30 -2838.246348* 0.0009 FIRE: 2 16:56:30 -2838.246349* 0.0010 FIRE: 3 16:56:30 -2838.246350* 0.0010 FIRE: 4 16:56:30 -2838.246352* 0.0010 FIRE: 5 16:56:30 -2838.246354* 0.0010 FIRE: 6 16:56:30 -2838.246357* 0.0010 FIRE: 7 16:56:30 -2838.246359* 0.0010 FIRE: 8 16:56:30 -2838.246363* 0.0009 FIRE: 9 16:56:30 -2838.246367* 0.0008 FIRE: 10 16:56:30 -2838.246371* 0.0007 FIRE: 11 16:56:30 -2838.246376* 0.0007 FIRE: 12 16:56:30 -2838.246381* 0.0007 FIRE: 13 16:56:30 -2838.246386* 0.0006 FIRE: 14 16:56:30 -2838.246392* 0.0004 FIRE: 15 16:56:30 -2838.246396* 0.0003 FIRE: 16 16:56:30 -2838.246400* 0.0001 FIRE: 17 16:56:30 -2838.246400* 0.0001 FIRE: 18 16:56:30 -2838.246400* 0.0001 FIRE: 19 16:56:30 -2838.246400* 0.0001 FIRE: 20 16:56:30 -2838.246400* 0.0001 Optimization terminated successfully. Current function value: 0.730558 Iterations: 219 Function evaluations: 507 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.7305582047629287 Vacancy Formation Energy (unrelaxed): 1.3424607754254794 Unrelaxed Cell Volume: 7487.5137471369835 Relaxed Cell Volume: 7484.999113555343 Relaxation Volume: 2.5146335816407372 Relaxed Cell Vector: [19.561376412941364, 7.719771536597656e-07, 19.561296030275628, 3.5879518645202513e-07, 1.9374862193694658e-07, 19.561406085189553] Unrelaxed Cell Vector: [19.563469499349594, 0.0, 19.563469499349594, 0.0, 0.0, 19.563469499349594] Relaxed Cell: [[1.95613764e+01 0.00000000e+00 0.00000000e+00] [7.71977154e-07 1.95612960e+01 0.00000000e+00] [3.58795186e-07 1.93748622e-07 1.95614061e+01]] Unrelaxed Cell: [[19.5634695 0. 0. ] [ 0. 19.5634695 0. ] [ 0. 0. 19.5634695]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.3424607753840974, 1.3424607753961482, 1.3424607754254794] Formation Energy By Size: [-12.444265882508262, 0.7846930884950325, 0.7305582047629287] Relaxation Volume By Size: [-17.363931115873584, 3.574894326397043, 2.5146335816407372] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.34246078 1.34246078] Fitting Results: (array([ 1.34246078e+00, -3.57559744e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-12.44426588 0.78469309] Fitting Results: (array([ 18.95634003, -3925.07573865]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-17.36393112 3.57489433] Fitting Results: (array([ 32.33701719, -6212.61853782]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.34246078 1.34246078] Fitting Results: (array([ 1.34246078e+00, -1.71111342e-08]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.78469309 0.7305582 ] Fitting Results: (array([ 0.63848628, 31.58067139]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.57489433 2.51463358] Fitting Results: (array([ 0.71135546, 618.52439415]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.34246078 1.34246078 1.34246078] Fitting Results: (array([ 1.34246078e+00, -7.50446089e-09]), array([1.52304302e-22]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-12.44426588 0.78469309 0.7305582 ] Fitting Results: (array([ 10.74449067, -2776.60085158]), array([13.01467775]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-17.36393112 3.57489433 2.51463358] Fitting Results: (array([ 18.15930983, -4229.78371612]), array([38.79390404]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.34246078 1.34246078 1.34246078] Fitting Results: (array([ 1.34246078e+00, -8.97044756e-08, 3.50419803e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-12.44426588 0.78469309 0.7305582 ] Fitting Results: (array([-1.85657152e+01, 2.12522233e+04, -1.02435211e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-17.36393112 3.57489433 2.51463358] Fitting Results: (array([-3.24445802e+01, 3.72558333e+04, -1.76853761e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.34246078 1.34246078 1.34246078] Fitting Results: (array([ 1.34246078e+00, -5.02261399e-08, 8.21473863e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-12.44426588 0.78469309 0.7305582 ] Fitting Results: (array([-1.32961432e+01, 9.71186058e+03, -2.40134398e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-17.36393112 3.57489433 2.51463358] Fitting Results: (array([-2.33466965e+01, 1.73314681e+04, -4.14590559e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.34246078 1.34246078 1.34246078] Fitting Results: (array([ 1.34246078e+00, -3.71962916e-08, 2.66204476e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-12.44426588 0.78469309 0.7305582 ] Fitting Results: (array([-9.86487023e+00, 5.90295696e+03, -7.78172677e+05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-17.36393112 3.57489433 2.51463358] Fitting Results: (array([-1.74226249e+01, 1.07554194e+04, -1.34351034e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.342460775412702, 1.342460775475366], [1.3424607754407942], [1.342460775541061], [1.3424607755230338], [1.3424607755112965]] Formation Energy Fits By Size: [[18.95634002668636, 0.6384862765256498], [10.7444906700359], [-18.56571523573963], [-13.296143196724078], [-9.864870231593999]] Relaxation Volume Fits By Size: [[32.33701718665888, 0.7113554645748942], [18.159309830311955], [-32.44458021180348], [-23.346696529628346], [-17.422624880656684]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.342460775475366 "source-unit" "eV" "source-std-uncert-value" 5.345814588512838e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "host-b" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "host-c" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.1444919113192515 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.6384862765256498 "source-unit" "eV" "source-std-uncert-value" 19.204201512339687 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "host-b" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "host-c" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.1444919113192515 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.7113554645748942 "source-unit" "angstrom^3" "source-std-uncert-value" 33.15606395359325 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "host-b" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "host-c" { "source-value" 2.794781357049942 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } } ]