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: Ni EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 fcc [3.487144187092781] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 16:11:34 -1131.402105 3.2373 MDMin: 1 16:11:34 -1132.042840 1.6127 MDMin: 2 16:11:34 -1132.342927 0.7098 MDMin: 3 16:11:34 -1132.417562 0.3005 MDMin: 4 16:11:34 -1132.459129 0.3647 MDMin: 5 16:11:35 -1132.480752 0.1017 MDMin: 6 16:11:35 -1132.496289 0.0780 MDMin: 7 16:11:35 -1132.509625 0.1016 MDMin: 8 16:11:35 -1132.511793 0.2127 MDMin: 9 16:11:35 -1132.517989 0.0993 MDMin: 10 16:11:36 -1132.521163 0.1093 MDMin: 11 16:11:36 -1132.523652 0.0337 MDMin: 12 16:11:36 -1132.526192 0.0446 MDMin: 13 16:11:36 -1132.528958 0.0769 MDMin: 14 16:11:36 -1132.530493 0.1090 MDMin: 15 16:11:36 -1132.531097 0.0338 MDMin: 16 16:11:37 -1132.532350 0.0370 MDMin: 17 16:11:37 -1132.533670 0.0808 MDMin: 18 16:11:37 -1132.534345 0.0520 MDMin: 19 16:11:37 -1132.534711 0.0202 MDMin: 20 16:11:37 -1132.535388 0.0250 MDMin: 21 16:11:37 -1132.536181 0.0576 MDMin: 22 16:11:37 -1132.536608 0.0676 MDMin: 23 16:11:37 -1132.536792 0.0172 MDMin: 24 16:11:38 -1132.537213 0.0178 MDMin: 25 16:11:38 -1132.537738 0.0406 MDMin: 26 16:11:38 -1132.538028 0.0557 MDMin: 27 16:11:38 -1132.538121 0.0124 MDMin: 28 16:11:38 -1132.538398 0.0158 MDMin: 29 16:11:38 -1132.538710 0.0345 MDMin: 30 16:11:38 -1132.538850 0.0327 MDMin: 31 16:11:39 -1132.538906 0.0108 MDMin: 32 16:11:39 -1132.539069 0.0099 MDMin: 33 16:11:39 -1132.539271 0.0230 MDMin: 34 16:11:39 -1132.539381 0.0315 MDMin: 35 16:11:39 -1132.539413 0.0078 MDMin: 36 16:11:39 -1132.539516 0.0119 MDMin: 37 16:11:39 -1132.539613 0.0208 MDMin: 38 16:11:40 -1132.539653 0.0104 MDMin: 39 16:11:40 -1132.539689 0.0060 MDMin: 40 16:11:40 -1132.539749 0.0075 MDMin: 41 16:11:40 -1132.539817 0.0130 MDMin: 42 16:11:40 -1132.539850 0.0130 MDMin: 43 16:11:40 -1132.539866 0.0050 MDMin: 44 16:11:40 -1132.539906 0.0047 MDMin: 45 16:11:41 -1132.539962 0.0043 MDMin: 46 16:11:41 -1132.540025 0.0088 MDMin: 47 16:11:41 -1132.540048 0.0145 MDMin: 48 16:11:41 -1132.540054 0.0046 MDMin: 49 16:11:41 -1132.540075 0.0082 MDMin: 50 16:11:41 -1132.540083 0.0030 MDMin: 51 16:11:41 -1132.540094 0.0027 MDMin: 52 16:11:41 -1132.540110 0.0031 MDMin: 53 16:11:41 -1132.540123 0.0051 MDMin: 54 16:11:42 -1132.540129 0.0024 MDMin: 55 16:11:42 -1132.540136 0.0021 MDMin: 56 16:11:42 -1132.540147 0.0028 MDMin: 57 16:11:42 -1132.540156 0.0044 MDMin: 58 16:11:42 -1132.540160 0.0021 MDMin: 59 16:11:42 -1132.540165 0.0016 MDMin: 60 16:11:42 -1132.540173 0.0023 MDMin: 61 16:11:42 -1132.540180 0.0038 MDMin: 62 16:11:43 -1132.540184 0.0020 MDMin: 63 16:11:43 -1132.540187 0.0013 MDMin: 64 16:11:43 -1132.540193 0.0016 MDMin: 65 16:11:43 -1132.540199 0.0029 MDMin: 66 16:11:43 -1132.540203 0.0021 MDMin: 67 16:11:44 -1132.540205 0.0011 MDMin: 68 16:11:44 -1132.540209 0.0011 MDMin: 69 16:11:45 -1132.540216 0.0015 MDMin: 70 16:11:45 -1132.540221 0.0029 MDMin: 71 16:11:46 -1132.540223 0.0010 Optimization terminated successfully. Current function value: 1132.534161 Iterations: 15 Function evaluations: 30 Formation Energy: 1.901538264194869 Migration Energy: 1.157557907171622 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:11:47 -2218.008355 3.2381 MDMin: 1 16:11:47 -2218.649369 1.6125 MDMin: 2 16:11:47 -2218.949500 0.7102 MDMin: 3 16:11:47 -2219.024167 0.3006 MDMin: 4 16:11:47 -2219.065649 0.3650 MDMin: 5 16:11:48 -2219.087263 0.1022 MDMin: 6 16:11:48 -2219.102690 0.0767 MDMin: 7 16:11:48 -2219.115430 0.1030 MDMin: 8 16:11:48 -2219.117194 0.2095 MDMin: 9 16:11:49 -2219.122736 0.0983 MDMin: 10 16:11:49 -2219.125585 0.1080 MDMin: 11 16:11:49 -2219.127722 0.0319 MDMin: 12 16:11:50 -2219.130035 0.0411 MDMin: 13 16:11:51 -2219.132457 0.0725 MDMin: 14 16:11:51 -2219.133953 0.0940 MDMin: 15 16:11:52 -2219.134713 0.0320 MDMin: 16 16:11:52 -2219.135906 0.0364 MDMin: 17 16:11:53 -2219.137252 0.0830 MDMin: 18 16:11:53 -2219.138039 0.0699 MDMin: 19 16:11:54 -2219.138453 0.0243 MDMin: 20 16:11:55 -2219.139196 0.0308 MDMin: 21 16:11:55 -2219.140092 0.0695 MDMin: 22 16:11:56 -2219.140634 0.0783 MDMin: 23 16:11:56 -2219.140896 0.0212 MDMin: 24 16:11:57 -2219.141396 0.0331 MDMin: 25 16:11:58 -2219.142018 0.0635 MDMin: 26 16:11:58 -2219.142389 0.0730 MDMin: 27 16:11:59 -2219.142566 0.0152 MDMin: 28 16:11:59 -2219.142953 0.0128 MDMin: 29 16:11:59 -2219.143513 0.0248 MDMin: 30 16:12:00 -2219.144000 0.0796 MDMin: 31 16:12:00 -2219.144131 0.0132 MDMin: 32 16:12:01 -2219.144318 0.0108 MDMin: 33 16:12:02 -2219.144615 0.0157 MDMin: 34 16:12:02 -2219.144908 0.0359 MDMin: 35 16:12:03 -2219.145026 0.0160 MDMin: 36 16:12:03 -2219.145121 0.0092 MDMin: 37 16:12:04 -2219.145303 0.0098 MDMin: 38 16:12:04 -2219.145544 0.0151 MDMin: 39 16:12:04 -2219.145700 0.0241 MDMin: 40 16:12:04 -2219.145749 0.0080 MDMin: 41 16:12:05 -2219.145885 0.0073 MDMin: 42 16:12:05 -2219.146070 0.0119 MDMin: 43 16:12:05 -2219.146206 0.0282 MDMin: 44 16:12:05 -2219.146239 0.0062 MDMin: 45 16:12:05 -2219.146332 0.0065 MDMin: 46 16:12:06 -2219.146458 0.0098 MDMin: 47 16:12:06 -2219.146552 0.0252 MDMin: 48 16:12:06 -2219.146575 0.0055 MDMin: 49 16:12:06 -2219.146638 0.0048 MDMin: 50 16:12:07 -2219.146722 0.0098 MDMin: 51 16:12:07 -2219.146785 0.0224 MDMin: 52 16:12:08 -2219.146800 0.0041 MDMin: 53 16:12:08 -2219.146843 0.0046 MDMin: 54 16:12:08 -2219.146900 0.0076 MDMin: 55 16:12:10 -2219.146942 0.0188 MDMin: 56 16:12:10 -2219.146953 0.0038 MDMin: 57 16:12:12 -2219.146982 0.0032 MDMin: 58 16:12:12 -2219.147020 0.0076 MDMin: 59 16:12:13 -2219.147047 0.0143 MDMin: 60 16:12:14 -2219.147054 0.0027 MDMin: 61 16:12:16 -2219.147075 0.0034 MDMin: 62 16:12:16 -2219.147100 0.0071 MDMin: 63 16:12:18 -2219.147115 0.0093 MDMin: 64 16:12:19 -2219.147120 0.0027 MDMin: 65 16:12:20 -2219.147135 0.0022 MDMin: 66 16:12:22 -2219.147154 0.0045 MDMin: 67 16:12:23 -2219.147170 0.0094 MDMin: 68 16:12:24 -2219.147174 0.0019 MDMin: 69 16:12:25 -2219.147185 0.0020 MDMin: 70 16:12:27 -2219.147200 0.0017 MDMin: 71 16:12:28 -2219.147217 0.0033 MDMin: 72 16:12:29 -2219.147222 0.0029 MDMin: 73 16:12:30 -2219.147225 0.0016 MDMin: 74 16:12:31 -2219.147232 0.0017 MDMin: 75 16:12:33 -2219.147239 0.0021 MDMin: 76 16:12:35 -2219.147243 0.0016 MDMin: 77 16:12:37 -2219.147246 0.0015 MDMin: 78 16:12:38 -2219.147252 0.0013 MDMin: 79 16:12:39 -2219.147258 0.0019 MDMin: 80 16:12:40 -2219.147262 0.0020 MDMin: 81 16:12:40 -2219.147264 0.0013 MDMin: 82 16:12:41 -2219.147269 0.0011 MDMin: 83 16:12:42 -2219.147275 0.0014 MDMin: 84 16:12:43 -2219.147280 0.0024 MDMin: 85 16:12:44 -2219.147282 0.0011 MDMin: 86 16:12:45 -2219.147286 0.0010 MDMin: 87 16:12:47 -2219.147292 0.0011 MDMin: 88 16:12:49 -2219.147298 0.0018 MDMin: 89 16:12:50 -2219.147300 0.0011 MDMin: 90 16:12:50 -2219.147301 0.0010 Optimization terminated successfully. Current function value: 2219.141184 Iterations: 15 Function evaluations: 30 Formation Energy: 1.9014367443351148 Migration Energy: 1.1575182708065768 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:12:55 -3839.012075 3.2382 MDMin: 1 16:12:56 -3839.653100 1.6126 MDMin: 2 16:12:57 -3839.953229 0.7102 MDMin: 3 16:12:58 -3840.027889 0.3007 MDMin: 4 16:12:59 -3840.069352 0.3650 MDMin: 5 16:13:00 -3840.090945 0.1023 MDMin: 6 16:13:01 -3840.106353 0.0765 MDMin: 7 16:13:03 -3840.119088 0.1030 MDMin: 8 16:13:04 -3840.120793 0.2096 MDMin: 9 16:13:05 -3840.126315 0.0983 MDMin: 10 16:13:07 -3840.129063 0.1085 MDMin: 11 16:13:07 -3840.131106 0.0345 MDMin: 12 16:13:09 -3840.133298 0.0440 MDMin: 13 16:13:09 -3840.135457 0.0695 MDMin: 14 16:13:10 -3840.136808 0.0769 MDMin: 15 16:13:12 -3840.137572 0.0311 MDMin: 16 16:13:13 -3840.138652 0.0355 MDMin: 17 16:13:14 -3840.139852 0.0767 MDMin: 18 16:13:15 -3840.140568 0.0611 MDMin: 19 16:13:16 -3840.140971 0.0252 MDMin: 20 16:13:16 -3840.141643 0.0311 MDMin: 21 16:13:17 -3840.142441 0.0659 MDMin: 22 16:13:18 -3840.142945 0.0708 MDMin: 23 16:13:19 -3840.143215 0.0257 MDMin: 24 16:13:20 -3840.143672 0.0379 MDMin: 25 16:13:21 -3840.144224 0.0661 MDMin: 26 16:13:23 -3840.144569 0.0681 MDMin: 27 16:13:24 -3840.144768 0.0158 MDMin: 28 16:13:26 -3840.145135 0.0195 MDMin: 29 16:13:28 -3840.145632 0.0414 MDMin: 30 16:13:29 -3840.145977 0.0614 MDMin: 31 16:13:30 -3840.146116 0.0119 MDMin: 32 16:13:31 -3840.146410 0.0103 MDMin: 33 16:13:32 -3840.146848 0.0193 MDMin: 34 16:13:32 -3840.147253 0.0610 MDMin: 35 16:13:34 -3840.147373 0.0136 MDMin: 36 16:13:35 -3840.147503 0.0087 MDMin: 37 16:13:37 -3840.147742 0.0101 MDMin: 38 16:13:38 -3840.148037 0.0230 MDMin: 39 16:13:39 -3840.148201 0.0273 MDMin: 40 16:13:40 -3840.148266 0.0078 MDMin: 41 16:13:40 -3840.148446 0.0072 MDMin: 42 16:13:42 -3840.148703 0.0127 MDMin: 43 16:13:43 -3840.148937 0.0382 MDMin: 44 16:13:45 -3840.148999 0.0076 MDMin: 45 16:13:47 -3840.149079 0.0062 MDMin: 46 16:13:48 -3840.149216 0.0074 MDMin: 47 16:13:49 -3840.149373 0.0167 MDMin: 48 16:13:51 -3840.149450 0.0145 MDMin: 49 16:13:53 -3840.149488 0.0055 MDMin: 50 16:13:54 -3840.149585 0.0051 MDMin: 51 16:13:56 -3840.149730 0.0055 MDMin: 52 16:13:57 -3840.149907 0.0134 MDMin: 53 16:13:59 -3840.150001 0.0315 MDMin: 54 16:14:00 -3840.150021 0.0086 MDMin: 55 16:14:01 -3840.150098 0.0166 MDMin: 56 16:14:02 -3840.150131 0.0073 MDMin: 57 16:14:03 -3840.150164 0.0041 MDMin: 58 16:14:04 -3840.150220 0.0052 MDMin: 59 16:14:06 -3840.150285 0.0103 MDMin: 60 16:14:07 -3840.150321 0.0098 MDMin: 61 16:14:08 -3840.150341 0.0036 MDMin: 62 16:14:10 -3840.150383 0.0038 MDMin: 63 16:14:12 -3840.150447 0.0035 MDMin: 64 16:14:14 -3840.150508 0.0110 MDMin: 65 16:14:15 -3840.150526 0.0035 MDMin: 66 16:14:16 -3840.150541 0.0033 MDMin: 67 16:14:17 -3840.150574 0.0030 MDMin: 68 16:14:18 -3840.150622 0.0034 MDMin: 69 16:14:19 -3840.150667 0.0082 MDMin: 70 16:14:20 -3840.150680 0.0031 MDMin: 71 16:14:20 -3840.150692 0.0026 MDMin: 72 16:14:21 -3840.150717 0.0028 MDMin: 73 16:14:22 -3840.150751 0.0030 MDMin: 74 16:14:23 -3840.150774 0.0059 MDMin: 75 16:14:24 -3840.150781 0.0025 MDMin: 76 16:14:26 -3840.150801 0.0023 MDMin: 77 16:14:27 -3840.150829 0.0025 MDMin: 78 16:14:29 -3840.150855 0.0059 MDMin: 79 16:14:30 -3840.150861 0.0022 MDMin: 80 16:14:31 -3840.150870 0.0020 MDMin: 81 16:14:31 -3840.150886 0.0022 MDMin: 82 16:14:32 -3840.150904 0.0030 MDMin: 83 16:14:33 -3840.150912 0.0028 MDMin: 84 16:14:34 -3840.150917 0.0019 MDMin: 85 16:14:35 -3840.150928 0.0018 MDMin: 86 16:14:36 -3840.150945 0.0018 MDMin: 87 16:14:37 -3840.150965 0.0029 MDMin: 88 16:14:38 -3840.150973 0.0041 MDMin: 89 16:14:39 -3840.150976 0.0017 MDMin: 90 16:14:39 -3840.150985 0.0018 MDMin: 91 16:14:40 -3840.150992 0.0022 MDMin: 92 16:14:41 -3840.150995 0.0014 MDMin: 93 16:14:42 -3840.151002 0.0015 MDMin: 94 16:14:43 -3840.151010 0.0015 MDMin: 95 16:14:44 -3840.151016 0.0022 MDMin: 96 16:14:45 -3840.151019 0.0013 MDMin: 97 16:14:46 -3840.151025 0.0013 MDMin: 98 16:14:46 -3840.151032 0.0013 MDMin: 99 16:14:47 -3840.151039 0.0021 MDMin: 100 16:14:48 -3840.151041 0.0012 MDMin: 101 16:14:50 -3840.151046 0.0012 MDMin: 102 16:14:51 -3840.151052 0.0012 MDMin: 103 16:14:52 -3840.151058 0.0017 MDMin: 104 16:14:52 -3840.151060 0.0011 MDMin: 105 16:14:53 -3840.151063 0.0011 MDMin: 106 16:14:54 -3840.151068 0.0010 MDMin: 107 16:14:55 -3840.151073 0.0013 MDMin: 108 16:14:56 -3840.151075 0.0010 MDMin: 109 16:14:56 -3840.151077 0.0011 MDMin: 110 16:14:58 -3840.151081 0.0009 Optimization terminated successfully. Current function value: 3840.144934 Iterations: 16 Function evaluations: 32 Formation Energy: 1.9014177320373165 Migration Energy: 1.1574963566454244 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.157557907171622, 1.901538264194869] [5, 1.1575182708065768, 1.9014367443351148] [6, 1.1574963566454244, 1.9014177320373165] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.157557907171622, 1.1575182708065768] Fitting Results: (array([1.15747669, 0.00519821]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1575182708065768, 1.1574963566454244] Fitting Results: (array([1.15746625, 0.006502 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.157557907171622, 1.1575182708065768, 1.1574963566454244] Fitting Results: (array([1.1574721 , 0.00552976]), array([5.89642517e-12]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.901538264194869, 1.9014367443351148] Fitting Results: (array([1.90133023, 0.01331408]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.9014367443351148, 1.9014177320373165] Fitting Results: (array([1.90139162, 0.00564101]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.901538264194869, 1.9014367443351148, 1.9014177320373165] Fitting Results: (array([1.90135723, 0.01136283]), array([2.04225651e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.15746625477571, 5.842959556856542e-06] Vacancy Formation Energy: [1.9013916162436375, 3.438694778790108e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.15746625477571 "source-unit" "eV" "source-std-uncert-value" 5.842959556856542e-06 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.487144187092781 "source-unit" "angstrom" } "host-b" { "source-value" 3.487144187092781 "source-unit" "angstrom" } "host-c" { "source-value" 3.487144187092781 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } { "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" 1.9013916162436375 "source-unit" "eV" "source-std-uncert-value" 3.438694778790108e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.487144187092781 "source-unit" "angstrom" } "host-b" { "source-value" 3.487144187092781 "source-unit" "angstrom" } "host-c" { "source-value" 3.487144187092781 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.813227569239608 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.487144187092781 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.487144187092781 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.487144187092781 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } ]