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 EAM_Dynamo_Mishin_Farkas_Ni__MO_400591584784_004 fcc [3.51999942362] 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 05:00:19 -1130.653680 3.1516 MDMin: 1 05:00:19 -1131.312134 1.8400 MDMin: 2 05:00:19 -1131.593673 1.1305 MDMin: 3 05:00:19 -1131.736164 0.3960 MDMin: 4 05:00:19 -1131.771791 0.5732 MDMin: 5 05:00:19 -1131.800471 0.3027 MDMin: 6 05:00:19 -1131.816820 0.1920 MDMin: 7 05:00:19 -1131.828015 0.1130 MDMin: 8 05:00:19 -1131.835766 0.0779 MDMin: 9 05:00:19 -1131.841171 0.1665 MDMin: 10 05:00:20 -1131.844055 0.1734 MDMin: 11 05:00:20 -1131.848873 0.0356 MDMin: 12 05:00:20 -1131.851458 0.0445 MDMin: 13 05:00:20 -1131.854157 0.1162 MDMin: 14 05:00:20 -1131.855699 0.2185 MDMin: 15 05:00:20 -1131.856380 0.0688 MDMin: 16 05:00:20 -1131.857314 0.0715 MDMin: 17 05:00:21 -1131.858153 0.1175 MDMin: 18 05:00:21 -1131.858627 0.0754 MDMin: 19 05:00:21 -1131.859053 0.0350 MDMin: 20 05:00:21 -1131.859623 0.0403 MDMin: 21 05:00:21 -1131.860197 0.0739 MDMin: 22 05:00:21 -1131.860532 0.0858 MDMin: 23 05:00:21 -1131.860751 0.0442 MDMin: 24 05:00:21 -1131.861029 0.0534 MDMin: 25 05:00:21 -1131.861294 0.0763 MDMin: 26 05:00:21 -1131.861464 0.0512 MDMin: 27 05:00:21 -1131.861614 0.0313 MDMin: 28 05:00:22 -1131.861806 0.0381 MDMin: 29 05:00:22 -1131.861994 0.0578 MDMin: 30 05:00:22 -1131.862106 0.0401 MDMin: 31 05:00:22 -1131.862195 0.0199 MDMin: 32 05:00:22 -1131.862317 0.0249 MDMin: 33 05:00:22 -1131.862446 0.0439 MDMin: 34 05:00:22 -1131.862519 0.0358 MDMin: 35 05:00:22 -1131.862564 0.0098 MDMin: 36 05:00:23 -1131.862640 0.0127 MDMin: 37 05:00:23 -1131.862733 0.0291 MDMin: 38 05:00:23 -1131.862791 0.0423 MDMin: 39 05:00:23 -1131.862809 0.0052 MDMin: 40 05:00:23 -1131.862857 0.0065 MDMin: 41 05:00:23 -1131.862919 0.0185 MDMin: 42 05:00:23 -1131.862959 0.0413 MDMin: 43 05:00:23 -1131.862967 0.0093 MDMin: 44 05:00:23 -1131.862995 0.0167 MDMin: 45 05:00:23 -1131.863012 0.0177 MDMin: 46 05:00:24 -1131.863021 0.0033 MDMin: 47 05:00:24 -1131.863038 0.0041 MDMin: 48 05:00:24 -1131.863060 0.0101 MDMin: 49 05:00:24 -1131.863076 0.0212 MDMin: 50 05:00:24 -1131.863081 0.0023 MDMin: 51 05:00:24 -1131.863093 0.0029 MDMin: 52 05:00:24 -1131.863108 0.0084 MDMin: 53 05:00:24 -1131.863118 0.0160 MDMin: 54 05:00:24 -1131.863120 0.0044 MDMin: 55 05:00:24 -1131.863128 0.0075 MDMin: 56 05:00:25 -1131.863133 0.0060 MDMin: 57 05:00:25 -1131.863136 0.0020 MDMin: 58 05:00:25 -1131.863142 0.0025 MDMin: 59 05:00:25 -1131.863149 0.0054 MDMin: 60 05:00:25 -1131.863154 0.0068 MDMin: 61 05:00:25 -1131.863156 0.0009 Optimization terminated successfully. Current function value: 1131.857123 Iterations: 15 Function evaluations: 30 Formation Energy: 1.60030723407 Migration Energy: 1.29256894034 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 05:00:27 -2216.452905 3.1525 MDMin: 1 05:00:28 -2217.111730 1.8403 MDMin: 2 05:00:28 -2217.393283 1.1321 MDMin: 3 05:00:28 -2217.536144 0.3961 MDMin: 4 05:00:28 -2217.571879 0.5743 MDMin: 5 05:00:28 -2217.600677 0.3031 MDMin: 6 05:00:28 -2217.617171 0.1924 MDMin: 7 05:00:29 -2217.628444 0.1143 MDMin: 8 05:00:29 -2217.636172 0.0790 MDMin: 9 05:00:29 -2217.641364 0.1684 MDMin: 10 05:00:29 -2217.644349 0.1662 MDMin: 11 05:00:29 -2217.648829 0.0347 MDMin: 12 05:00:29 -2217.651312 0.0428 MDMin: 13 05:00:30 -2217.653924 0.1118 MDMin: 14 05:00:30 -2217.655464 0.2162 MDMin: 15 05:00:30 -2217.656201 0.0741 MDMin: 16 05:00:30 -2217.657127 0.0774 MDMin: 17 05:00:30 -2217.657984 0.1191 MDMin: 18 05:00:31 -2217.658505 0.0828 MDMin: 19 05:00:31 -2217.658977 0.0388 MDMin: 20 05:00:31 -2217.659613 0.0442 MDMin: 21 05:00:31 -2217.660279 0.0713 MDMin: 22 05:00:31 -2217.660713 0.0795 MDMin: 23 05:00:31 -2217.661013 0.0548 MDMin: 24 05:00:32 -2217.661384 0.0644 MDMin: 25 05:00:32 -2217.661735 0.0916 MDMin: 26 05:00:32 -2217.661961 0.0598 MDMin: 27 05:00:32 -2217.662174 0.0389 MDMin: 28 05:00:32 -2217.662455 0.0484 MDMin: 29 05:00:32 -2217.662737 0.0740 MDMin: 30 05:00:33 -2217.662915 0.0520 MDMin: 31 05:00:33 -2217.663063 0.0281 MDMin: 32 05:00:33 -2217.663266 0.0345 MDMin: 33 05:00:33 -2217.663485 0.0588 MDMin: 34 05:00:33 -2217.663623 0.0496 MDMin: 35 05:00:34 -2217.663716 0.0183 MDMin: 36 05:00:34 -2217.663859 0.0223 MDMin: 37 05:00:34 -2217.664033 0.0451 MDMin: 38 05:00:34 -2217.664147 0.0537 MDMin: 39 05:00:34 -2217.664200 0.0074 MDMin: 40 05:00:34 -2217.664302 0.0094 MDMin: 41 05:00:35 -2217.664446 0.0243 MDMin: 42 05:00:35 -2217.664569 0.0627 MDMin: 43 05:00:35 -2217.664603 0.0090 MDMin: 44 05:00:35 -2217.664657 0.0082 MDMin: 45 05:00:35 -2217.664737 0.0175 MDMin: 46 05:00:35 -2217.664815 0.0425 MDMin: 47 05:00:36 -2217.664842 0.0174 MDMin: 48 05:00:36 -2217.664866 0.0052 MDMin: 49 05:00:36 -2217.664910 0.0077 MDMin: 50 05:00:36 -2217.664966 0.0203 MDMin: 51 05:00:36 -2217.665004 0.0380 MDMin: 52 05:00:36 -2217.665015 0.0043 MDMin: 53 05:00:37 -2217.665045 0.0070 MDMin: 54 05:00:37 -2217.665083 0.0187 MDMin: 55 05:00:37 -2217.665105 0.0276 MDMin: 56 05:00:37 -2217.665112 0.0047 MDMin: 57 05:00:37 -2217.665132 0.0075 MDMin: 58 05:00:38 -2217.665156 0.0170 MDMin: 59 05:00:38 -2217.665168 0.0164 MDMin: 60 05:00:38 -2217.665174 0.0020 MDMin: 61 05:00:38 -2217.665188 0.0019 MDMin: 62 05:00:38 -2217.665209 0.0049 MDMin: 63 05:00:38 -2217.665233 0.0287 MDMin: 64 05:00:39 -2217.665242 0.0542 MDMin: 65 05:00:39 -2217.665244 0.0054 MDMin: 66 05:00:39 -2217.665254 0.0139 MDMin: 67 05:00:39 -2217.665262 0.0294 MDMin: 68 05:00:39 -2217.665265 0.0052 MDMin: 69 05:00:39 -2217.665270 0.0052 MDMin: 70 05:00:40 -2217.665277 0.0119 MDMin: 71 05:00:40 -2217.665283 0.0229 MDMin: 72 05:00:40 -2217.665286 0.0053 MDMin: 73 05:00:40 -2217.665289 0.0048 MDMin: 74 05:00:40 -2217.665295 0.0101 MDMin: 75 05:00:41 -2217.665300 0.0182 MDMin: 76 05:00:41 -2217.665303 0.0052 MDMin: 77 05:00:41 -2217.665306 0.0043 MDMin: 78 05:00:41 -2217.665310 0.0085 MDMin: 79 05:00:41 -2217.665315 0.0148 MDMin: 80 05:00:41 -2217.665317 0.0050 MDMin: 81 05:00:42 -2217.665319 0.0039 MDMin: 82 05:00:42 -2217.665324 0.0072 MDMin: 83 05:00:42 -2217.665327 0.0122 MDMin: 84 05:00:42 -2217.665329 0.0047 MDMin: 85 05:00:42 -2217.665332 0.0034 MDMin: 86 05:00:43 -2217.665335 0.0059 MDMin: 87 05:00:43 -2217.665339 0.0102 MDMin: 88 05:00:43 -2217.665341 0.0046 MDMin: 89 05:00:43 -2217.665343 0.0028 MDMin: 90 05:00:43 -2217.665346 0.0047 MDMin: 91 05:00:43 -2217.665349 0.0087 MDMin: 92 05:00:44 -2217.665351 0.0047 MDMin: 93 05:00:44 -2217.665353 0.0021 MDMin: 94 05:00:44 -2217.665356 0.0034 MDMin: 95 05:00:44 -2217.665359 0.0073 MDMin: 96 05:00:44 -2217.665361 0.0055 MDMin: 97 05:00:45 -2217.665362 0.0011 MDMin: 98 05:00:45 -2217.665365 0.0016 MDMin: 99 05:00:45 -2217.665369 0.0046 MDMin: 100 05:00:45 -2217.665372 0.0088 MDMin: 101 05:00:45 -2217.665373 0.0006 Optimization terminated successfully. Current function value: 2217.659243 Iterations: 15 Function evaluations: 30 Formation Energy: 1.59999847209 Migration Energy: 1.29075765829 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 05:00:48 -3836.252775 3.1527 MDMin: 1 05:00:49 -3836.911715 1.8404 MDMin: 2 05:00:49 -3837.193218 1.1327 MDMin: 3 05:00:49 -3837.336153 0.3962 MDMin: 4 05:00:50 -3837.371845 0.5746 MDMin: 5 05:00:50 -3837.400672 0.3032 MDMin: 6 05:00:50 -3837.417160 0.1927 MDMin: 7 05:00:51 -3837.428447 0.1139 MDMin: 8 05:00:51 -3837.436206 0.0787 MDMin: 9 05:00:51 -3837.441451 0.1683 MDMin: 10 05:00:52 -3837.444396 0.1678 MDMin: 11 05:00:52 -3837.448917 0.0347 MDMin: 12 05:00:52 -3837.451392 0.0427 MDMin: 13 05:00:53 -3837.453939 0.1122 MDMin: 14 05:00:53 -3837.455421 0.2079 MDMin: 15 05:00:53 -3837.456171 0.0717 MDMin: 16 05:00:54 -3837.457085 0.0760 MDMin: 17 05:00:54 -3837.457928 0.1191 MDMin: 18 05:00:54 -3837.458431 0.0816 MDMin: 19 05:00:55 -3837.458887 0.0374 MDMin: 20 05:00:55 -3837.459509 0.0431 MDMin: 21 05:00:55 -3837.460168 0.0706 MDMin: 22 05:00:56 -3837.460599 0.0804 MDMin: 23 05:00:56 -3837.460894 0.0541 MDMin: 24 05:00:56 -3837.461264 0.0632 MDMin: 25 05:00:56 -3837.461622 0.0922 MDMin: 26 05:00:57 -3837.461856 0.0619 MDMin: 27 05:00:57 -3837.462072 0.0394 MDMin: 28 05:00:57 -3837.462363 0.0484 MDMin: 29 05:00:58 -3837.462664 0.0754 MDMin: 30 05:00:58 -3837.462861 0.0565 MDMin: 31 05:00:58 -3837.463020 0.0295 MDMin: 32 05:00:59 -3837.463241 0.0353 MDMin: 33 05:00:59 -3837.463489 0.0608 MDMin: 34 05:00:59 -3837.463655 0.0562 MDMin: 35 05:01:00 -3837.463764 0.0207 MDMin: 36 05:01:00 -3837.463929 0.0241 MDMin: 37 05:01:00 -3837.464137 0.0478 MDMin: 38 05:01:01 -3837.464285 0.0606 MDMin: 39 05:01:01 -3837.464356 0.0123 MDMin: 40 05:01:01 -3837.464481 0.0144 MDMin: 41 05:01:02 -3837.464656 0.0333 MDMin: 42 05:01:02 -3837.464800 0.0657 MDMin: 43 05:01:02 -3837.464850 0.0105 MDMin: 44 05:01:03 -3837.464936 0.0109 MDMin: 45 05:01:03 -3837.465061 0.0243 MDMin: 46 05:01:03 -3837.465177 0.0551 MDMin: 47 05:01:04 -3837.465219 0.0182 MDMin: 48 05:01:04 -3837.465266 0.0097 MDMin: 49 05:01:04 -3837.465342 0.0159 MDMin: 50 05:01:04 -3837.465429 0.0357 MDMin: 51 05:01:05 -3837.465476 0.0344 MDMin: 52 05:01:05 -3837.465500 0.0037 MDMin: 53 05:01:05 -3837.465553 0.0030 MDMin: 54 05:01:06 -3837.465631 0.0064 MDMin: 55 05:01:06 -3837.465724 0.0273 MDMin: 56 05:01:07 -3837.465767 0.0651 MDMin: 57 05:01:07 -3837.465777 0.0144 MDMin: 58 05:01:07 -3837.465815 0.0253 MDMin: 59 05:01:07 -3837.465836 0.0160 MDMin: 60 05:01:08 -3837.465852 0.0120 MDMin: 61 05:01:08 -3837.465877 0.0214 MDMin: 62 05:01:08 -3837.465903 0.0446 MDMin: 63 05:01:09 -3837.465917 0.0327 MDMin: 64 05:01:09 -3837.465927 0.0110 MDMin: 65 05:01:09 -3837.465946 0.0171 MDMin: 66 05:01:09 -3837.465970 0.0405 MDMin: 67 05:01:10 -3837.465983 0.0406 MDMin: 68 05:01:10 -3837.465990 0.0038 MDMin: 69 05:01:10 -3837.466007 0.0062 MDMin: 70 05:01:11 -3837.466032 0.0204 MDMin: 71 05:01:11 -3837.466053 0.0625 MDMin: 72 05:01:11 -3837.466059 0.0119 MDMin: 73 05:01:11 -3837.466066 0.0059 MDMin: 74 05:01:12 -3837.466080 0.0119 MDMin: 75 05:01:12 -3837.466097 0.0348 MDMin: 76 05:01:12 -3837.466105 0.0327 MDMin: 77 05:01:13 -3837.466108 0.0033 MDMin: 78 05:01:13 -3837.466119 0.0062 MDMin: 79 05:01:13 -3837.466135 0.0211 MDMin: 80 05:01:13 -3837.466145 0.0445 MDMin: 81 05:01:14 -3837.466149 0.0013 MDMin: 82 05:01:14 -3837.466158 0.0020 MDMin: 83 05:01:14 -3837.466171 0.0071 MDMin: 84 05:01:15 -3837.466187 0.0341 MDMin: 85 05:01:15 -3837.466191 0.0262 MDMin: 86 05:01:15 -3837.466193 0.0026 MDMin: 87 05:01:15 -3837.466200 0.0050 MDMin: 88 05:01:16 -3837.466210 0.0166 MDMin: 89 05:01:16 -3837.466215 0.0286 MDMin: 90 05:01:16 -3837.466217 0.0023 MDMin: 91 05:01:17 -3837.466223 0.0045 MDMin: 92 05:01:17 -3837.466232 0.0153 MDMin: 93 05:01:17 -3837.466236 0.0240 MDMin: 94 05:01:17 -3837.466238 0.0024 MDMin: 95 05:01:18 -3837.466243 0.0048 MDMin: 96 05:01:18 -3837.466250 0.0151 MDMin: 97 05:01:18 -3837.466253 0.0175 MDMin: 98 05:01:19 -3837.466255 0.0018 MDMin: 99 05:01:19 -3837.466259 0.0033 MDMin: 100 05:01:19 -3837.466265 0.0110 MDMin: 101 05:01:20 -3837.466269 0.0188 MDMin: 102 05:01:20 -3837.466270 0.0015 MDMin: 103 05:01:20 -3837.466274 0.0030 MDMin: 104 05:01:20 -3837.466280 0.0099 MDMin: 105 05:01:21 -3837.466283 0.0161 MDMin: 106 05:01:21 -3837.466285 0.0017 MDMin: 107 05:01:21 -3837.466288 0.0033 MDMin: 108 05:01:22 -3837.466293 0.0101 MDMin: 109 05:01:22 -3837.466296 0.0114 MDMin: 110 05:01:22 -3837.466297 0.0012 MDMin: 111 05:01:22 -3837.466300 0.0022 MDMin: 112 05:01:23 -3837.466305 0.0070 MDMin: 113 05:01:23 -3837.466308 0.0127 MDMin: 114 05:01:23 -3837.466309 0.0009 Optimization terminated successfully. Current function value: 3837.460145 Iterations: 15 Function evaluations: 30 Formation Energy: 1.59988040645 Migration Energy: 1.28997311722 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.2925689403361957, 1.6003072340749895] [5, 1.2907576582906586, 1.5999984720892826] [6, 1.2899731172169595, 1.5998804064474825] [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: [1.2925689403361957, 1.2907576582906586] Fitting Results: (array([1.2888573 , 0.23754519]), 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: [1.2907576582906586, 1.2899731172169595] Fitting Results: (array([1.28889545, 0.23277592]), 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: [1.2925689403361957, 1.2907576582906586, 1.2899731172169595] Fitting Results: (array([1.28887408, 0.23633237]), array([7.88995888e-11]), 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: [1.6003072340749895, 1.5999984720892826] Fitting Results: (array([1.59967453, 0.04049338]), 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: [1.5999984720892826, 1.5998804064474825] Fitting Results: (array([1.59971823, 0.03503047]), 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: [1.6003072340749895, 1.5999984720892826, 1.5998804064474825] Fitting Results: (array([1.59969375, 0.03910417]), array([1.03519039e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.2888954509069335, 2.79734752637178e-05] Vacancy Formation Energy: [1.5997182283680869, 2.76091726628486e-05] FIRE Uncertainty: 1.27629691633e-05 [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" 1.2888954509069335 "source-unit" "eV" "source-std-uncert-value" 2.79734752637178e-05 } "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" 3.51999942362 "source-unit" "angstrom" } "host-b" { "source-value" 3.51999942362 "source-unit" "angstrom" } "host-c" { "source-value" 3.51999942362 "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" 1.5997182283680869 "source-unit" "eV" "source-std-uncert-value" 2.76091726628486e-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" 3.51999942362 "source-unit" "angstrom" } "host-b" { "source-value" 3.51999942362 "source-unit" "angstrom" } "host-c" { "source-value" 3.51999942362 "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" -17.799999993395488 "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" 3.51999942362 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.51999942362 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.51999942362 "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" ] } } ]