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_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 [2.7947813645005226] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.97390682 0. 0. ] [ 0. 13.97390682 0. ] [ 0. 0. 13.97390682]] Unrelaxed Cell Vector: [13.973906822502613, 0.0, 13.973906822502613, 0.0, 0.0, 13.973906822502613] Unrelaxed Cell Energy: -1036.1229778297086 Energy of Unrelaxed Cell With Vacancy: -1036.1229778297086 ========== 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 16:55:30 -1031.133520* 0.0205 FIRE: 31 16:55:30 -1031.133759* 0.0180 FIRE: 32 16:55:30 -1031.134013* 0.0150 FIRE: 33 16:55:30 -1031.134271* 0.0115 FIRE: 34 16:55:30 -1031.134514* 0.0084 FIRE: 35 16:55:30 -1031.134728* 0.0086 FIRE: 36 16:55:30 -1031.134907* 0.0086 FIRE: 37 16:55:30 -1031.135057* 0.0081 FIRE: 38 16:55:30 -1031.135199* 0.0071 FIRE: 39 16:55:30 -1031.135351* 0.0067 FIRE: 40 16:55:30 -1031.135512* 0.0069 FIRE: 41 16:55:30 -1031.135651* 0.0063 FIRE: 42 16:55:30 -1031.135708* 0.0036 FIRE: 43 16:55:30 -1031.135711* 0.0034 FIRE: 44 16:55:30 -1031.135718* 0.0031 FIRE: 45 16:55:30 -1031.135727* 0.0026 FIRE: 46 16:55:30 -1031.135737* 0.0020 FIRE: 47 16:55:30 -1031.135746* 0.0014 FIRE: 48 16:55:30 -1031.135755* 0.0014 FIRE: 49 16:55:30 -1031.135762* 0.0013 FIRE: 50 16:55:30 -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: 256 Function evaluations: 518 Current VFE: -9.999916162911177 Energy of Supercell: -1036.1229778297086 Unrelaxed Cell Volume: 2728.6857897301948 Current Relaxed Cell Volume: 2745.16724613835 Current Relaxation Volume: -16.48145640815528 Current Cell: [[ 1.26017045e+01 0.00000000e+00 0.00000000e+00] [-2.35505153e-04 1.26017047e+01 0.00000000e+00] [-5.99418415e-04 -1.14161462e-04 1.72866253e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:34 -1041.978402* 2.3023 FIRE: 1 16:55:34 -1042.440331* 1.7809 FIRE: 2 16:55:34 -1043.045855* 1.0269 FIRE: 3 16:55:34 -1043.505104* 0.6189 FIRE: 4 16:55:34 -1043.764816* 0.4575 FIRE: 5 16:55:34 -1043.890014* 0.4060 FIRE: 6 16:55:34 -1043.914289* 0.4557 FIRE: 7 16:55:34 -1043.923402* 0.4459 FIRE: 8 16:55:34 -1043.940785* 0.4267 FIRE: 9 16:55:34 -1043.964858* 0.3987 FIRE: 10 16:55:34 -1043.993499* 0.3632 FIRE: 11 16:55:34 -1044.024305* 0.3213 FIRE: 12 16:55:34 -1044.054861* 0.2745 FIRE: 13 16:55:34 -1044.083007* 0.2244 FIRE: 14 16:55:34 -1044.109217* 0.1677 FIRE: 15 16:55:34 -1044.130455* 0.1121 FIRE: 16 16:55:34 -1044.144124* 0.0872 FIRE: 17 16:55:34 -1044.149681* 0.1216 FIRE: 18 16:55:34 -1044.150145* 0.1203 FIRE: 19 16:55:34 -1044.151053* 0.1178 FIRE: 20 16:55:34 -1044.152368* 0.1141 FIRE: 21 16:55:34 -1044.154034* 0.1093 FIRE: 22 16:55:34 -1044.155986* 0.1035 FIRE: 23 16:55:34 -1044.158147* 0.0968 FIRE: 24 16:55:34 -1044.160438* 0.0894 FIRE: 25 16:55:34 -1044.163029* 0.0806 FIRE: 26 16:55:34 -1044.165847* 0.0706 FIRE: 27 16:55:34 -1044.168785* 0.0598 FIRE: 28 16:55:34 -1044.171711* 0.0491 FIRE: 29 16:55:34 -1044.174519* 0.0605 FIRE: 30 16:55:34 -1044.177191* 0.0737 FIRE: 31 16:55:34 -1044.179843* 0.0821 FIRE: 32 16:55:34 -1044.182690* 0.0835 FIRE: 33 16:55:34 -1044.185917* 0.0764 FIRE: 34 16:55:34 -1044.189472* 0.0600 FIRE: 35 16:55:34 -1044.192896* 0.0355 FIRE: 36 16:55:34 -1044.195337* 0.0189 FIRE: 37 16:55:34 -1044.196068* 0.0193 FIRE: 38 16:55:34 -1044.196124* 0.0183 FIRE: 39 16:55:34 -1044.196228* 0.0164 FIRE: 40 16:55:34 -1044.196366* 0.0142 FIRE: 41 16:55:34 -1044.196520* 0.0121 FIRE: 42 16:55:34 -1044.196673* 0.0108 FIRE: 43 16:55:34 -1044.196808* 0.0094 FIRE: 44 16:55:34 -1044.196916* 0.0079 FIRE: 45 16:55:34 -1044.197002* 0.0064 FIRE: 46 16:55:34 -1044.197070* 0.0097 FIRE: 47 16:55:34 -1044.197131* 0.0117 FIRE: 48 16:55:34 -1044.197202* 0.0119 FIRE: 49 16:55:34 -1044.197291* 0.0100 FIRE: 50 16:55:34 -1044.197383* 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: 200 Function evaluations: 415 Current VFE: -12.437939693936869 Energy of Supercell: -1036.1229778297086 Unrelaxed Cell Volume: 2728.6857897301948 Current Relaxed Cell Volume: 2745.975428139498 Current Relaxation Volume: -17.28963840930328 Current Cell: [[ 1.24780826e+01 0.00000000e+00 0.00000000e+00] [-2.43921777e-04 1.24780821e+01 0.00000000e+00] [-5.71374536e-04 -1.16784114e-04 1.76360350e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:37 -1044.416426* 0.0608 FIRE: 1 16:55:37 -1044.416729* 0.0581 FIRE: 2 16:55:37 -1044.417284* 0.0528 FIRE: 3 16:55:37 -1044.417998* 0.0455 FIRE: 4 16:55:37 -1044.418770* 0.0365 FIRE: 5 16:55:37 -1044.419511* 0.0269 FIRE: 6 16:55:37 -1044.420170* 0.0197 FIRE: 7 16:55:37 -1044.420733* 0.0188 FIRE: 8 16:55:37 -1044.421254* 0.0165 FIRE: 9 16:55:37 -1044.421713* 0.0193 FIRE: 10 16:55:37 -1044.422072* 0.0217 FIRE: 11 16:55:37 -1044.422284* 0.0195 FIRE: 12 16:55:37 -1044.422325* 0.0110 FIRE: 13 16:55:37 -1044.422342* 0.0105 FIRE: 14 16:55:37 -1044.422373* 0.0095 FIRE: 15 16:55:37 -1044.422413* 0.0081 FIRE: 16 16:55:37 -1044.422459* 0.0072 FIRE: 17 16:55:37 -1044.422503* 0.0072 FIRE: 18 16:55:37 -1044.422542* 0.0069 FIRE: 19 16:55:37 -1044.422574* 0.0064 FIRE: 20 16:55:37 -1044.422600* 0.0053 FIRE: 21 16:55:37 -1044.422618* 0.0037 FIRE: 22 16:55:37 -1044.422627* 0.0033 FIRE: 23 16:55:37 -1044.422625* 0.0033 FIRE: 24 16:55:37 -1044.422625* 0.0032 FIRE: 25 16:55:37 -1044.422627* 0.0031 FIRE: 26 16:55:37 -1044.422629* 0.0030 FIRE: 27 16:55:37 -1044.422631* 0.0028 FIRE: 28 16:55:37 -1044.422633* 0.0025 FIRE: 29 16:55:37 -1044.422636* 0.0022 FIRE: 30 16:55:37 -1044.422638* 0.0019 FIRE: 31 16:55:37 -1044.422641* 0.0016 FIRE: 32 16:55:37 -1044.422643* 0.0011 FIRE: 33 16:55:37 -1044.422645* 0.0006 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.444261 Iterations: 315 Function evaluations: 607 Current VFE: -12.444260612908238 Energy of Supercell: -1036.1229778297086 Unrelaxed Cell Volume: 2728.6857897301948 Current Relaxed Cell Volume: 2746.049871211834 Current Relaxation Volume: -17.36408148163946 Current Cell: [[ 1.24758859e+01 0.00000000e+00 0.00000000e+00] [-3.87309161e-04 1.24758876e+01 0.00000000e+00] [-6.81369945e-05 -1.55044372e-04 1.76427212e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:41 -1044.422747* 0.0019 FIRE: 1 16:55:41 -1044.422747* 0.0018 FIRE: 2 16:55:41 -1044.422748* 0.0016 FIRE: 3 16:55:41 -1044.422748* 0.0013 FIRE: 4 16:55:41 -1044.422749* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.444264 Iterations: 313 Function evaluations: 585 Current VFE: -12.444263741984287 Energy of Supercell: -1036.1229778297086 Unrelaxed Cell Volume: 2728.6857897301948 Current Relaxed Cell Volume: 2746.0496539848655 Current Relaxation Volume: -17.363864254670716 Current Cell: [[ 1.24758675e+01 0.00000000e+00 0.00000000e+00] [-4.60176547e-06 1.24758681e+01 0.00000000e+00] [-1.91278878e-07 9.67673677e-07 1.76427734e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:44 -1044.422750* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.444264 Iterations: 125 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:46 -1044.422750* 0.0010 FIRE: 1 16:55:46 -1044.422750* 0.0009 FIRE: 2 16:55:46 -1044.422750* 0.0009 FIRE: 3 16:55:46 -1044.422750* 0.0007 FIRE: 4 16:55:46 -1044.422751* 0.0006 FIRE: 5 16:55:46 -1044.422751* 0.0004 FIRE: 6 16:55:46 -1044.422751* 0.0003 FIRE: 7 16:55:46 -1044.422751* 0.0002 FIRE: 8 16:55:46 -1044.422752* 0.0002 FIRE: 9 16:55:46 -1044.422752* 0.0003 FIRE: 10 16:55:46 -1044.422752* 0.0003 FIRE: 11 16:55:46 -1044.422752* 0.0003 FIRE: 12 16:55:46 -1044.422752* 0.0003 FIRE: 13 16:55:46 -1044.422752* 0.0003 FIRE: 14 16:55:46 -1044.422752* 0.0002 FIRE: 15 16:55:46 -1044.422752* 0.0002 FIRE: 16 16:55:46 -1044.422752* 0.0002 FIRE: 17 16:55:46 -1044.422752* 0.0001 FIRE: 18 16:55:46 -1044.422752* 0.0001 FIRE: 19 16:55:46 -1044.422752* 0.0001 FIRE: 20 16:55:46 -1044.422752* 0.0001 Optimization terminated successfully. Current function value: -12.444266 Iterations: 204 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -12.444265883437765 Vacancy Formation Energy (unrelaxed): 1.3424608003745107 Unrelaxed Cell Volume: 2728.6857897301948 Relaxed Cell Volume: 2746.0496539848655 Relaxation Volume: -17.363864254670716 Relaxed Cell Vector: [12.475844404144652, -4.628736107115619e-06, 12.475844511640176, -1.9689096265510228e-07, 9.952843712061202e-07, 17.64283632165592] Unrelaxed Cell Vector: [13.973906822502613, 0.0, 13.973906822502613, 0.0, 0.0, 13.973906822502613] Relaxed Cell: [[ 1.24758444e+01 0.00000000e+00 0.00000000e+00] [-4.62873611e-06 1.24758445e+01 0.00000000e+00] [-1.96890963e-07 9.95284371e-07 1.76428363e+01]] Unrelaxed Cell: [[13.97390682 0. 0. ] [ 0. 13.97390682 0. ] [ 0. 0. 13.97390682]] Supercell Size: 6 Unrelaxed Cell: [[16.76868819 0. 0. ] [ 0. 16.76868819 0. ] [ 0. 0. 16.76868819]] Unrelaxed Cell Vector: [16.768688187003136, 0.0, 16.768688187003136, 0.0, 0.0, 16.768688187003136] Unrelaxed Cell Energy: -1790.420505689845 Energy of Unrelaxed Cell With Vacancy: -1790.420505689845 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:48 -1784.933553* 0.3978 FIRE: 1 16:55:48 -1784.947881* 0.3771 FIRE: 2 16:55:48 -1784.974141* 0.3402 FIRE: 3 16:55:48 -1785.008754* 0.2946 FIRE: 4 16:55:48 -1785.048481* 0.2489 FIRE: 5 16:55:48 -1785.091227* 0.2099 FIRE: 6 16:55:48 -1785.135759* 0.1805 FIRE: 7 16:55:48 -1785.180940* 0.1578 FIRE: 8 16:55:48 -1785.229611* 0.1323 FIRE: 9 16:55:48 -1785.279027* 0.1001 FIRE: 10 16:55:48 -1785.325336* 0.0578 FIRE: 11 16:55:48 -1785.364153* 0.0500 FIRE: 12 16:55:48 -1785.392627* 0.0556 FIRE: 13 16:55:48 -1785.411063* 0.1035 FIRE: 14 16:55:48 -1785.424047* 0.1534 FIRE: 15 16:55:48 -1785.427444* 0.1436 FIRE: 16 16:55:48 -1785.433638* 0.1253 FIRE: 17 16:55:48 -1785.441613* 0.1010 FIRE: 18 16:55:48 -1785.450215* 0.0738 FIRE: 19 16:55:48 -1785.458424* 0.0469 FIRE: 20 16:55:48 -1785.465517* 0.0334 FIRE: 21 16:55:48 -1785.471038* 0.0322 FIRE: 22 16:55:48 -1785.475052* 0.0294 FIRE: 23 16:55:48 -1785.477113* 0.0327 FIRE: 24 16:55:48 -1785.477399* 0.0429 FIRE: 25 16:55:48 -1785.477556* 0.0425 FIRE: 26 16:55:48 -1785.477862* 0.0418 FIRE: 27 16:55:48 -1785.478300* 0.0406 FIRE: 28 16:55:48 -1785.478847* 0.0391 FIRE: 29 16:55:48 -1785.479478* 0.0371 FIRE: 30 16:55:48 -1785.480162* 0.0347 FIRE: 31 16:55:48 -1785.480872* 0.0318 FIRE: 32 16:55:48 -1785.481656* 0.0281 FIRE: 33 16:55:48 -1785.482486* 0.0235 FIRE: 34 16:55:48 -1785.483321* 0.0177 FIRE: 35 16:55:48 -1785.484117* 0.0155 FIRE: 36 16:55:48 -1785.484836* 0.0165 FIRE: 37 16:55:48 -1785.485474* 0.0165 FIRE: 38 16:55:48 -1785.486078* 0.0153 FIRE: 39 16:55:48 -1785.486734* 0.0136 FIRE: 40 16:55:48 -1785.487514* 0.0139 FIRE: 41 16:55:48 -1785.488399* 0.0105 FIRE: 42 16:55:48 -1785.489230* 0.0062 FIRE: 43 16:55:48 -1785.489714* 0.0038 FIRE: 44 16:55:48 -1785.489601* 0.0066 FIRE: 45 16:55:48 -1785.489622* 0.0063 FIRE: 46 16:55:48 -1785.489659* 0.0057 FIRE: 47 16:55:49 -1785.489705* 0.0048 FIRE: 48 16:55:49 -1785.489749* 0.0035 FIRE: 49 16:55:49 -1785.489785* 0.0020 FIRE: 50 16:55:49 -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: 360 Function evaluations: 680 Current VFE: 0.7848077012652084 Energy of Supercell: -1790.420505689845 Unrelaxed Cell Volume: 4715.1690446537805 Current Relaxed Cell Volume: 4711.649897931467 Current Relaxation Volume: 3.519146722313053 Current Cell: [[1.67645023e+01 0.00000000e+00 0.00000000e+00] [4.67084158e-06 1.67645023e+01 0.00000000e+00] [2.62785882e-05 3.01389922e-05 1.67645417e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:56 -1785.491206* 0.0024 FIRE: 1 16:55:56 -1785.491208* 0.0023 FIRE: 2 16:55:56 -1785.491212* 0.0022 FIRE: 3 16:55:56 -1785.491217* 0.0021 FIRE: 4 16:55:56 -1785.491223* 0.0019 FIRE: 5 16:55:56 -1785.491230* 0.0017 FIRE: 6 16:55:56 -1785.491237* 0.0015 FIRE: 7 16:55:56 -1785.491245* 0.0013 FIRE: 8 16:55:56 -1785.491254* 0.0014 FIRE: 9 16:55:56 -1785.491265* 0.0015 FIRE: 10 16:55:56 -1785.491276* 0.0014 FIRE: 11 16:55:56 -1785.491287* 0.0013 FIRE: 12 16:55:56 -1785.491298* 0.0010 FIRE: 13 16:55:56 -1785.491308* 0.0007 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.784705 Iterations: 158 Function evaluations: 370 Current VFE: 0.7847049941619844 Energy of Supercell: -1790.420505689845 Unrelaxed Cell Volume: 4715.1690446537805 Current Relaxed Cell Volume: 4711.594076325906 Current Relaxation Volume: 3.574968327874558 Current Cell: [[1.67643934e+01 0.00000000e+00 0.00000000e+00] [4.77032474e-06 1.67644035e+01 0.00000000e+00] [2.66397868e-05 2.97736243e-05 1.67645507e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:58 -1785.491309* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.784705 Iterations: 216 Function evaluations: 434 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:03 -1785.491309* 0.0007 FIRE: 1 16:56:03 -1785.491309* 0.0007 FIRE: 2 16:56:03 -1785.491309* 0.0007 FIRE: 3 16:56:03 -1785.491310* 0.0006 FIRE: 4 16:56:03 -1785.491310* 0.0006 FIRE: 5 16:56:03 -1785.491311* 0.0006 FIRE: 6 16:56:03 -1785.491312* 0.0006 FIRE: 7 16:56:03 -1785.491313* 0.0005 FIRE: 8 16:56:03 -1785.491314* 0.0005 FIRE: 9 16:56:03 -1785.491315* 0.0004 FIRE: 10 16:56:03 -1785.491316* 0.0004 FIRE: 11 16:56:03 -1785.491317* 0.0004 FIRE: 12 16:56:03 -1785.491318* 0.0004 FIRE: 13 16:56:03 -1785.491320* 0.0003 FIRE: 14 16:56:03 -1785.491320* 0.0002 FIRE: 15 16:56:03 -1785.491321* 0.0001 FIRE: 16 16:56:03 -1785.491321* 0.0002 FIRE: 17 16:56:03 -1785.491321* 0.0002 FIRE: 18 16:56:03 -1785.491321* 0.0002 FIRE: 19 16:56:03 -1785.491321* 0.0001 FIRE: 20 16:56:03 -1785.491321* 0.0001 Optimization terminated successfully. Current function value: 0.784693 Iterations: 217 Function evaluations: 490 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.7846930717676059 Vacancy Formation Energy (unrelaxed): 1.342460800372237 Unrelaxed Cell Volume: 4715.1690446537805 Relaxed Cell Volume: 4711.594076325906 Relaxation Volume: 3.574968327874558 Relaxed Cell Vector: [16.764239459085264, 4.848297841867523e-06, 16.7642452232963, 2.7154209188291422e-05, 2.9393874558554216e-05, 16.76475764671077] Unrelaxed Cell Vector: [16.768688187003136, 0.0, 16.768688187003136, 0.0, 0.0, 16.768688187003136] Relaxed Cell: [[1.67642395e+01 0.00000000e+00 0.00000000e+00] [4.84829784e-06 1.67642452e+01 0.00000000e+00] [2.71542092e-05 2.93938746e-05 1.67647576e+01]] Unrelaxed Cell: [[16.76868819 0. 0. ] [ 0. 16.76868819 0. ] [ 0. 0. 16.76868819]] Supercell Size: 7 Unrelaxed Cell: [[19.56346955 0. 0. ] [ 0. 19.56346955 0. ] [ 0. 0. 19.56346955]] Unrelaxed Cell Vector: [19.56346955150366, 0.0, 19.56346955150366, 0.0, 0.0, 19.56346955150366] Unrelaxed Cell Energy: -2843.121451166364 Energy of Unrelaxed Cell With Vacancy: -2843.121451166364 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:10 -2837.634498* 0.3978 FIRE: 1 16:56:10 -2837.648827* 0.3771 FIRE: 2 16:56:10 -2837.675087* 0.3402 FIRE: 3 16:56:10 -2837.709700* 0.2946 FIRE: 4 16:56:10 -2837.749428* 0.2489 FIRE: 5 16:56:10 -2837.792174* 0.2099 FIRE: 6 16:56:10 -2837.836708* 0.1805 FIRE: 7 16:56:10 -2837.881890* 0.1578 FIRE: 8 16:56:10 -2837.930562* 0.1323 FIRE: 9 16:56:10 -2837.979974* 0.1001 FIRE: 10 16:56:10 -2838.026273* 0.0578 FIRE: 11 16:56:10 -2838.065074* 0.0500 FIRE: 12 16:56:10 -2838.093606* 0.0556 FIRE: 13 16:56:10 -2838.112716* 0.1037 FIRE: 14 16:56:10 -2838.128853* 0.1544 FIRE: 15 16:56:10 -2838.152332* 0.1612 FIRE: 16 16:56:10 -2838.186579* 0.0800 FIRE: 17 16:56:10 -2838.207728* 0.0575 FIRE: 18 16:56:10 -2838.210567* 0.0523 FIRE: 19 16:56:10 -2838.215346* 0.0431 FIRE: 20 16:56:10 -2838.220809* 0.0313 FIRE: 21 16:56:10 -2838.226013* 0.0312 FIRE: 22 16:56:10 -2838.230627* 0.0430 FIRE: 23 16:56:10 -2838.234663* 0.0435 FIRE: 24 16:56:10 -2838.238042* 0.0330 FIRE: 25 16:56:10 -2838.240705* 0.0140 FIRE: 26 16:56:10 -2838.242114* 0.0110 FIRE: 27 16:56:10 -2838.242285* 0.0245 FIRE: 28 16:56:10 -2838.242428* 0.0234 FIRE: 29 16:56:10 -2838.242692* 0.0212 FIRE: 30 16:56:10 -2838.243035* 0.0180 FIRE: 31 16:56:10 -2838.243409* 0.0141 FIRE: 32 16:56:10 -2838.243775* 0.0097 FIRE: 33 16:56:10 -2838.244108* 0.0089 FIRE: 34 16:56:10 -2838.244400* 0.0092 FIRE: 35 16:56:10 -2838.244674* 0.0089 FIRE: 36 16:56:10 -2838.244919* 0.0078 FIRE: 37 16:56:10 -2838.245109* 0.0059 FIRE: 38 16:56:10 -2838.245203* 0.0048 FIRE: 39 16:56:11 -2838.245193* 0.0058 FIRE: 40 16:56:11 -2838.245204* 0.0058 FIRE: 41 16:56:11 -2838.245225* 0.0057 FIRE: 42 16:56:11 -2838.245255* 0.0056 FIRE: 43 16:56:11 -2838.245291* 0.0054 FIRE: 44 16:56:11 -2838.245331* 0.0052 FIRE: 45 16:56:11 -2838.245372* 0.0049 FIRE: 46 16:56:11 -2838.245413* 0.0046 FIRE: 47 16:56:11 -2838.245457* 0.0043 FIRE: 48 16:56:11 -2838.245502* 0.0039 FIRE: 49 16:56:11 -2838.245549* 0.0034 FIRE: 50 16:56:11 -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: 410 Function evaluations: 726 Current VFE: 0.7308790461811441 Energy of Supercell: -2843.121451166364 Unrelaxed Cell Volume: 7487.513807019649 Current Relaxed Cell Volume: 7484.902282980568 Current Relaxation Volume: 2.611524039080905 Current Cell: [[ 1.95612048e+01 0.00000000e+00 0.00000000e+00] [-3.89027006e-07 1.95611844e+01 0.00000000e+00] [ 8.29457803e-07 2.61674768e-07 1.95611952e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:19 -2838.246080* 0.0028 FIRE: 1 16:56:19 -2838.246084* 0.0028 FIRE: 2 16:56:19 -2838.246091* 0.0027 FIRE: 3 16:56:19 -2838.246101* 0.0026 FIRE: 4 16:56:19 -2838.246112* 0.0025 FIRE: 5 16:56:19 -2838.246125* 0.0024 FIRE: 6 16:56:19 -2838.246139* 0.0022 FIRE: 7 16:56:19 -2838.246155* 0.0021 FIRE: 8 16:56:19 -2838.246175* 0.0019 FIRE: 9 16:56:19 -2838.246198* 0.0018 FIRE: 10 16:56:19 -2838.246224* 0.0016 FIRE: 11 16:56:19 -2838.246253* 0.0016 FIRE: 12 16:56:19 -2838.246283* 0.0015 FIRE: 13 16:56:19 -2838.246316* 0.0013 FIRE: 14 16:56:19 -2838.246347* 0.0009 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.730612 Iterations: 158 Function evaluations: 366 Current VFE: 0.730611664920616 Energy of Supercell: -2843.121451166364 Unrelaxed Cell Volume: 7487.513807019649 Current Relaxed Cell Volume: 7484.997993043494 Current Relaxation Volume: 2.5158139761551865 Current Cell: [[ 1.95613164e+01 0.00000000e+00 0.00000000e+00] [-3.85508775e-07 1.95612292e+01 0.00000000e+00] [ 8.50938804e-07 2.62195653e-07 1.95612890e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:23 -2838.246348* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.730612 Iterations: 125 Function evaluations: 313 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:27 -2838.246348* 0.0009 FIRE: 1 16:56:27 -2838.246348* 0.0009 FIRE: 2 16:56:27 -2838.246349* 0.0010 FIRE: 3 16:56:27 -2838.246350* 0.0010 FIRE: 4 16:56:27 -2838.246352* 0.0010 FIRE: 5 16:56:27 -2838.246354* 0.0010 FIRE: 6 16:56:27 -2838.246357* 0.0010 FIRE: 7 16:56:27 -2838.246359* 0.0010 FIRE: 8 16:56:27 -2838.246363* 0.0009 FIRE: 9 16:56:27 -2838.246367* 0.0008 FIRE: 10 16:56:27 -2838.246371* 0.0007 FIRE: 11 16:56:27 -2838.246376* 0.0007 FIRE: 12 16:56:27 -2838.246381* 0.0007 FIRE: 13 16:56:27 -2838.246386* 0.0006 FIRE: 14 16:56:27 -2838.246392* 0.0004 FIRE: 15 16:56:27 -2838.246396* 0.0003 FIRE: 16 16:56:27 -2838.246400* 0.0001 FIRE: 17 16:56:27 -2838.246400* 0.0001 FIRE: 18 16:56:27 -2838.246400* 0.0001 FIRE: 19 16:56:27 -2838.246400* 0.0001 FIRE: 20 16:56:27 -2838.246400* 0.0001 Optimization terminated successfully. Current function value: 0.730558 Iterations: 205 Function evaluations: 474 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.730558199169991 Vacancy Formation Energy (unrelaxed): 1.3424608003797402 Unrelaxed Cell Volume: 7487.513807019649 Relaxed Cell Volume: 7484.997993043494 Relaxation Volume: 2.5158139761551865 Relaxed Cell Vector: [19.56153813057427, -3.9807436549849315e-07, 19.561144525817443, 8.449378098126565e-07, 2.6285429639663056e-07, 19.56139646817889] Unrelaxed Cell Vector: [19.56346955150366, 0.0, 19.56346955150366, 0.0, 0.0, 19.56346955150366] Relaxed Cell: [[ 1.95615381e+01 0.00000000e+00 0.00000000e+00] [-3.98074365e-07 1.95611445e+01 0.00000000e+00] [ 8.44937810e-07 2.62854296e-07 1.95613965e+01]] Unrelaxed Cell: [[19.56346955 0. 0. ] [ 0. 19.56346955 0. ] [ 0. 0. 19.56346955]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.3424608003745107, 1.342460800372237, 1.3424608003797402] Formation Energy By Size: [-12.444265883437765, 0.7846930717676059, 0.730558199169991] Relaxation Volume By Size: [-17.363864254670716, 3.574968327874558, 2.5158139761551865] [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: [1.3424608 1.3424608] Fitting Results: (array([1.3424608e+00, 6.7464630e-10]), 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 0.78469307] Fitting Results: (array([ 18.95633999, -3925.07573396]), 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: [-17.36386425 3.57496833] Fitting Results: (array([ 32.337101 , -6212.62065636]), 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: [1.3424608 1.3424608] Fitting Results: (array([ 1.34246080e+00, -4.37730097e-09]), 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: [0.78469307 0.7305582 ] Fitting Results: (array([ 0.63848629, 31.58066489]), 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: [3.57496833 2.51581398] Fitting Results: (array([ 0.7144176 , 617.87895756]), 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: [1.3424608 1.3424608 1.3424608] Fitting Results: (array([ 1.34246080e+00, -7.91755947e-10]), array([2.12164911e-23]), 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 0.78469307 0.7305582 ] Fitting Results: (array([ 10.74449065, -2776.60085014]), array([13.01467768]), 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: [-17.36386425 3.57496833 2.51581398] Fitting Results: (array([ 18.16072882, -4229.97256673]), array([38.78659761]), 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: [1.3424608 1.3424608 1.3424608] Fitting Results: (array([ 1.34246080e+00, -3.14715606e-08, 1.30788433e-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 0.78469307 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: [-17.36386425 3.57496833 2.51581398] Fitting Results: (array([-3.24383956e+01, 3.72517376e+04, -1.76837106e+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: [1.3424608 1.3424608 1.3424608] Fitting Results: (array([ 1.34246080e+00, -1.67369205e-08, 3.06601619e-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 0.78469307 0.7305582 ] Fitting Results: (array([-1.32961431e+01, 9.71186054e+03, -2.40134397e+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: [-17.36386425 3.57496833 2.51581398] Fitting Results: (array([-2.33413687e+01, 1.73292487e+04, -4.14551516e+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: [1.3424608 1.3424608 1.3424608] Fitting Results: (array([ 1.34246080e+00, -1.18737438e-08, 9.93564459e-07]), 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 0.78469307 0.7305582 ] Fitting Results: (array([-9.86487019e+00, 5.90295694e+03, -7.78172675e+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: [-17.36386425 3.57496833 2.51581398] Fitting Results: (array([-1.74178550e+01, 1.07538193e+04, -1.34338381e+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: [[1.3424608003691139, 1.3424608003925023], [1.3424608003795988], [1.3424608004170213], [1.342460800410293], [1.3424608004059129]] Formation Energy Fits By Size: [[18.956339988258488, 0.6384862898701105], [10.744490654817437], [-18.565715168117727], [-13.296143143995728], [-9.864870188563565]] Relaxation Volume Fits By Size: [[32.33710099620596, 0.7144175984277532], [18.160728815413332], [-32.438395641178445], [-23.341368745758952], [-17.417854992041338]] [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" 1.3424608003925023 "source-unit" "eV" "source-std-uncert-value" 5.3465750625042514e-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" 2.7947813645005226 "source-unit" "angstrom" } "host-b" { "source-value" 2.7947813645005226 "source-unit" "angstrom" } "host-c" { "source-value" 2.7947813645005226 "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" 4.144491911319334 "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" 2.7947813645005226 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7947813645005226 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.7947813645005226 "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" 0.6384862898701105 "source-unit" "eV" "source-std-uncert-value" 19.20420145806226 } "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" 2.7947813645005226 "source-unit" "angstrom" } "host-b" { "source-value" 2.7947813645005226 "source-unit" "angstrom" } "host-c" { "source-value" 2.7947813645005226 "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" 4.144491911319334 "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" 2.7947813645005226 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7947813645005226 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.7947813645005226 "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" 0.7144175984277532 "source-unit" "angstrom^3" "source-std-uncert-value" 33.15294530613973 } "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" 2.7947813645005226 "source-unit" "angstrom" } "host-b" { "source-value" 2.7947813645005226 "source-unit" "angstrom" } "host-c" { "source-value" 2.7947813645005226 "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" ] } } ]