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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 fcc [3.520000764727593] 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 16:02:58 -1130.653591 3.1517 MDMin: 1 16:02:59 -1131.312064 1.8400 MDMin: 2 16:02:59 -1131.593602 1.1306 MDMin: 3 16:03:00 -1131.736122 0.3960 MDMin: 4 16:03:01 -1131.771769 0.5732 MDMin: 5 16:03:01 -1131.800455 0.3027 MDMin: 6 16:03:01 -1131.816812 0.1920 MDMin: 7 16:03:01 -1131.828011 0.1131 MDMin: 8 16:03:01 -1131.835762 0.0780 MDMin: 9 16:03:02 -1131.841165 0.1666 MDMin: 10 16:03:02 -1131.844055 0.1733 MDMin: 11 16:03:03 -1131.848871 0.0356 MDMin: 12 16:03:04 -1131.851456 0.0445 MDMin: 13 16:03:05 -1131.854158 0.1163 MDMin: 14 16:03:05 -1131.855702 0.2193 MDMin: 15 16:03:06 -1131.856379 0.0687 MDMin: 16 16:03:07 -1131.857313 0.0715 MDMin: 17 16:03:08 -1131.858151 0.1174 MDMin: 18 16:03:08 -1131.858625 0.0753 MDMin: 19 16:03:10 -1131.859052 0.0351 MDMin: 20 16:03:10 -1131.859622 0.0403 MDMin: 21 16:03:10 -1131.860195 0.0741 MDMin: 22 16:03:11 -1131.860530 0.0858 MDMin: 23 16:03:11 -1131.860749 0.0443 MDMin: 24 16:03:12 -1131.861027 0.0535 MDMin: 25 16:03:13 -1131.861291 0.0761 MDMin: 26 16:03:13 -1131.861462 0.0512 MDMin: 27 16:03:14 -1131.861613 0.0314 MDMin: 28 16:03:15 -1131.861805 0.0382 MDMin: 29 16:03:15 -1131.861992 0.0576 MDMin: 30 16:03:16 -1131.862104 0.0400 MDMin: 31 16:03:16 -1131.862193 0.0200 MDMin: 32 16:03:18 -1131.862315 0.0250 MDMin: 33 16:03:18 -1131.862444 0.0438 MDMin: 34 16:03:19 -1131.862517 0.0356 MDMin: 35 16:03:20 -1131.862562 0.0100 MDMin: 36 16:03:21 -1131.862638 0.0128 MDMin: 37 16:03:21 -1131.862731 0.0292 MDMin: 38 16:03:23 -1131.862788 0.0417 MDMin: 39 16:03:23 -1131.862806 0.0051 MDMin: 40 16:03:24 -1131.862855 0.0060 MDMin: 41 16:03:25 -1131.862917 0.0172 MDMin: 42 16:03:26 -1131.862960 0.0425 MDMin: 43 16:03:27 -1131.862968 0.0082 MDMin: 44 16:03:27 -1131.862996 0.0153 MDMin: 45 16:03:28 -1131.863015 0.0196 MDMin: 46 16:03:29 -1131.863024 0.0029 MDMin: 47 16:03:30 -1131.863040 0.0034 MDMin: 48 16:03:30 -1131.863062 0.0086 MDMin: 49 16:03:31 -1131.863080 0.0219 MDMin: 50 16:03:32 -1131.863084 0.0018 MDMin: 51 16:03:33 -1131.863095 0.0016 MDMin: 52 16:03:34 -1131.863110 0.0018 MDMin: 53 16:03:35 -1131.863129 0.0065 MDMin: 54 16:03:36 -1131.863139 0.0198 MDMin: 55 16:03:37 -1131.863141 0.0053 MDMin: 56 16:03:38 -1131.863148 0.0117 MDMin: 57 16:03:39 -1131.863149 0.0032 MDMin: 58 16:03:40 -1131.863155 0.0061 MDMin: 59 16:03:40 -1131.863157 0.0013 MDMin: 60 16:03:41 -1131.863161 0.0013 MDMin: 61 16:03:42 -1131.863167 0.0027 MDMin: 62 16:03:43 -1131.863172 0.0056 MDMin: 63 16:03:43 -1131.863174 0.0010 MDMin: 64 16:03:44 -1131.863177 0.0011 MDMin: 65 16:03:45 -1131.863182 0.0027 MDMin: 66 16:03:45 -1131.863186 0.0063 MDMin: 67 16:03:46 -1131.863188 0.0015 MDMin: 68 16:03:47 -1131.863191 0.0020 MDMin: 69 16:03:47 -1131.863195 0.0045 MDMin: 70 16:03:48 -1131.863197 0.0055 MDMin: 71 16:03:49 -1131.863199 0.0006 Optimization terminated successfully. Current function value: 1131.857130 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6003142430245134 Migration Energy: 1.292559845452388 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:03:50 -2216.452779 3.1528 MDMin: 1 16:03:51 -2217.111732 1.8407 MDMin: 2 16:03:52 -2217.393411 1.1320 MDMin: 3 16:03:53 -2217.536230 0.3961 MDMin: 4 16:03:55 -2217.571949 0.5742 MDMin: 5 16:03:55 -2217.600733 0.3031 MDMin: 6 16:03:56 -2217.617213 0.1924 MDMin: 7 16:03:56 -2217.628475 0.1142 MDMin: 8 16:03:58 -2217.636195 0.0789 MDMin: 9 16:03:59 -2217.641383 0.1683 MDMin: 10 16:04:00 -2217.644362 0.1662 MDMin: 11 16:04:01 -2217.648836 0.0346 MDMin: 12 16:04:02 -2217.651316 0.0427 MDMin: 13 16:04:04 -2217.653923 0.1119 MDMin: 14 16:04:05 -2217.655460 0.2158 MDMin: 15 16:04:06 -2217.656200 0.0741 MDMin: 16 16:04:08 -2217.657125 0.0773 MDMin: 17 16:04:09 -2217.657983 0.1191 MDMin: 18 16:04:10 -2217.658503 0.0830 MDMin: 19 16:04:11 -2217.658975 0.0388 MDMin: 20 16:04:11 -2217.659611 0.0441 MDMin: 21 16:04:12 -2217.660278 0.0714 MDMin: 22 16:04:13 -2217.660712 0.0793 MDMin: 23 16:04:13 -2217.661012 0.0547 MDMin: 24 16:04:14 -2217.661384 0.0644 MDMin: 25 16:04:15 -2217.661735 0.0919 MDMin: 26 16:04:16 -2217.661961 0.0599 MDMin: 27 16:04:17 -2217.662173 0.0388 MDMin: 28 16:04:17 -2217.662454 0.0482 MDMin: 29 16:04:19 -2217.662737 0.0742 MDMin: 30 16:04:19 -2217.662915 0.0523 MDMin: 31 16:04:20 -2217.663062 0.0279 MDMin: 32 16:04:21 -2217.663265 0.0343 MDMin: 33 16:04:22 -2217.663485 0.0589 MDMin: 34 16:04:22 -2217.663624 0.0500 MDMin: 35 16:04:23 -2217.663716 0.0180 MDMin: 36 16:04:24 -2217.663859 0.0219 MDMin: 37 16:04:25 -2217.664034 0.0448 MDMin: 38 16:04:26 -2217.664149 0.0546 MDMin: 39 16:04:27 -2217.664202 0.0068 MDMin: 40 16:04:28 -2217.664304 0.0088 MDMin: 41 16:04:29 -2217.664449 0.0229 MDMin: 42 16:04:30 -2217.664577 0.0628 MDMin: 43 16:04:31 -2217.664612 0.0117 MDMin: 44 16:04:32 -2217.664659 0.0084 MDMin: 45 16:04:33 -2217.664733 0.0159 MDMin: 46 16:04:35 -2217.664810 0.0381 MDMin: 47 16:04:35 -2217.664842 0.0244 MDMin: 48 16:04:36 -2217.664862 0.0039 MDMin: 49 16:04:37 -2217.664904 0.0033 MDMin: 50 16:04:38 -2217.664966 0.0062 MDMin: 51 16:04:39 -2217.665035 0.0266 MDMin: 52 16:04:40 -2217.665063 0.0429 MDMin: 53 16:04:41 -2217.665070 0.0126 MDMin: 54 16:04:41 -2217.665096 0.0219 MDMin: 55 16:04:42 -2217.665108 0.0097 MDMin: 56 16:04:44 -2217.665121 0.0061 MDMin: 57 16:04:45 -2217.665140 0.0092 MDMin: 58 16:04:46 -2217.665160 0.0172 MDMin: 59 16:04:46 -2217.665170 0.0115 MDMin: 60 16:04:47 -2217.665178 0.0040 MDMin: 61 16:04:48 -2217.665191 0.0078 MDMin: 62 16:04:49 -2217.665206 0.0217 MDMin: 63 16:04:50 -2217.665214 0.0257 MDMin: 64 16:04:50 -2217.665217 0.0024 MDMin: 65 16:04:51 -2217.665227 0.0038 MDMin: 66 16:04:52 -2217.665240 0.0126 MDMin: 67 16:04:52 -2217.665252 0.0379 MDMin: 68 16:04:53 -2217.665255 0.0052 MDMin: 69 16:04:54 -2217.665260 0.0049 MDMin: 70 16:04:54 -2217.665268 0.0115 MDMin: 71 16:04:55 -2217.665275 0.0252 MDMin: 72 16:04:55 -2217.665278 0.0073 MDMin: 73 16:04:56 -2217.665281 0.0044 MDMin: 74 16:04:57 -2217.665287 0.0083 MDMin: 75 16:04:58 -2217.665293 0.0188 MDMin: 76 16:04:59 -2217.665296 0.0101 MDMin: 77 16:05:00 -2217.665298 0.0022 MDMin: 78 16:05:01 -2217.665303 0.0037 MDMin: 79 16:05:01 -2217.665310 0.0113 MDMin: 80 16:05:02 -2217.665314 0.0192 MDMin: 81 16:05:03 -2217.665315 0.0014 MDMin: 82 16:05:04 -2217.665320 0.0025 MDMin: 83 16:05:05 -2217.665326 0.0087 MDMin: 84 16:05:06 -2217.665331 0.0185 MDMin: 85 16:05:07 -2217.665332 0.0016 MDMin: 86 16:05:07 -2217.665336 0.0034 MDMin: 87 16:05:09 -2217.665341 0.0106 MDMin: 88 16:05:10 -2217.665344 0.0093 MDMin: 89 16:05:11 -2217.665345 0.0011 MDMin: 90 16:05:11 -2217.665348 0.0019 MDMin: 91 16:05:13 -2217.665353 0.0062 MDMin: 92 16:05:14 -2217.665356 0.0117 MDMin: 93 16:05:15 -2217.665357 0.0011 MDMin: 94 16:05:15 -2217.665361 0.0022 MDMin: 95 16:05:16 -2217.665365 0.0068 MDMin: 96 16:05:17 -2217.665367 0.0072 MDMin: 97 16:05:17 -2217.665368 0.0009 Optimization terminated successfully. Current function value: 2217.659242 Iterations: 16 Function evaluations: 32 Formation Energy: 1.6000078771207882 Migration Energy: 1.2907575369481492 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:05:21 -3836.252890 3.1524 MDMin: 1 16:05:22 -3836.911695 1.8402 MDMin: 2 16:05:24 -3837.193303 1.1322 MDMin: 3 16:05:25 -3837.336174 0.3960 MDMin: 4 16:05:26 -3837.371893 0.5744 MDMin: 5 16:05:26 -3837.400700 0.3031 MDMin: 6 16:05:27 -3837.417191 0.1926 MDMin: 7 16:05:28 -3837.428473 0.1142 MDMin: 8 16:05:29 -3837.436226 0.0789 MDMin: 9 16:05:30 -3837.441458 0.1683 MDMin: 10 16:05:30 -3837.444419 0.1673 MDMin: 11 16:05:31 -3837.448928 0.0348 MDMin: 12 16:05:32 -3837.451402 0.0428 MDMin: 13 16:05:33 -3837.453960 0.1122 MDMin: 14 16:05:34 -3837.455446 0.2101 MDMin: 15 16:05:35 -3837.456182 0.0715 MDMin: 16 16:05:35 -3837.457096 0.0756 MDMin: 17 16:05:36 -3837.457939 0.1187 MDMin: 18 16:05:37 -3837.458442 0.0813 MDMin: 19 16:05:38 -3837.458898 0.0372 MDMin: 20 16:05:39 -3837.459520 0.0431 MDMin: 21 16:05:39 -3837.460177 0.0702 MDMin: 22 16:05:40 -3837.460608 0.0816 MDMin: 23 16:05:41 -3837.460902 0.0544 MDMin: 24 16:05:42 -3837.461271 0.0627 MDMin: 25 16:05:43 -3837.461626 0.0917 MDMin: 26 16:05:44 -3837.461861 0.0619 MDMin: 27 16:05:44 -3837.462079 0.0398 MDMin: 28 16:05:46 -3837.462369 0.0486 MDMin: 29 16:05:46 -3837.462668 0.0748 MDMin: 30 16:05:47 -3837.462865 0.0560 MDMin: 31 16:05:48 -3837.463025 0.0299 MDMin: 32 16:05:49 -3837.463246 0.0357 MDMin: 33 16:05:50 -3837.463492 0.0605 MDMin: 34 16:05:51 -3837.463657 0.0552 MDMin: 35 16:05:52 -3837.463767 0.0214 MDMin: 36 16:05:53 -3837.463932 0.0248 MDMin: 37 16:05:54 -3837.464137 0.0480 MDMin: 38 16:05:55 -3837.464283 0.0588 MDMin: 39 16:05:56 -3837.464356 0.0132 MDMin: 40 16:05:56 -3837.464480 0.0154 MDMin: 41 16:05:58 -3837.464652 0.0346 MDMin: 42 16:05:59 -3837.464791 0.0638 MDMin: 43 16:06:00 -3837.464841 0.0100 MDMin: 44 16:06:01 -3837.464929 0.0108 MDMin: 45 16:06:02 -3837.465058 0.0246 MDMin: 46 16:06:03 -3837.465175 0.0564 MDMin: 47 16:06:04 -3837.465217 0.0169 MDMin: 48 16:06:04 -3837.465266 0.0100 MDMin: 49 16:06:04 -3837.465344 0.0169 MDMin: 50 16:06:06 -3837.465430 0.0374 MDMin: 51 16:06:07 -3837.465475 0.0319 MDMin: 52 16:06:08 -3837.465500 0.0038 MDMin: 53 16:06:08 -3837.465553 0.0040 MDMin: 54 16:06:09 -3837.465630 0.0114 MDMin: 55 16:06:10 -3837.465713 0.0427 MDMin: 56 16:06:11 -3837.465740 0.0367 MDMin: 57 16:06:12 -3837.465750 0.0080 MDMin: 58 16:06:13 -3837.465785 0.0110 MDMin: 59 16:06:13 -3837.465826 0.0231 MDMin: 60 16:06:14 -3837.465852 0.0311 MDMin: 61 16:06:15 -3837.465864 0.0099 MDMin: 62 16:06:15 -3837.465888 0.0165 MDMin: 63 16:06:16 -3837.465918 0.0439 MDMin: 64 16:06:17 -3837.465935 0.0494 MDMin: 65 16:06:18 -3837.465942 0.0021 MDMin: 66 16:06:18 -3837.465963 0.0021 MDMin: 67 16:06:19 -3837.465995 0.0019 MDMin: 68 16:06:20 -3837.466036 0.0029 MDMin: 69 16:06:21 -3837.466082 0.0257 MDMin: 70 16:06:22 -3837.466102 0.1032 MDMin: 71 16:06:23 -3837.466106 0.0123 MDMin: 72 16:06:24 -3837.466118 0.0208 MDMin: 73 16:06:25 -3837.466124 0.0121 MDMin: 74 16:06:26 -3837.466131 0.0117 MDMin: 75 16:06:27 -3837.466139 0.0193 MDMin: 76 16:06:28 -3837.466147 0.0255 MDMin: 77 16:06:28 -3837.466151 0.0150 MDMin: 78 16:06:29 -3837.466156 0.0106 MDMin: 79 16:06:30 -3837.466163 0.0158 MDMin: 80 16:06:30 -3837.466169 0.0225 MDMin: 81 16:06:31 -3837.466174 0.0132 MDMin: 82 16:06:32 -3837.466178 0.0088 MDMin: 83 16:06:33 -3837.466184 0.0130 MDMin: 84 16:06:34 -3837.466190 0.0195 MDMin: 85 16:06:34 -3837.466194 0.0119 MDMin: 86 16:06:35 -3837.466198 0.0073 MDMin: 87 16:06:35 -3837.466203 0.0107 MDMin: 88 16:06:36 -3837.466209 0.0173 MDMin: 89 16:06:37 -3837.466213 0.0114 MDMin: 90 16:06:38 -3837.466216 0.0061 MDMin: 91 16:06:38 -3837.466221 0.0089 MDMin: 92 16:06:39 -3837.466226 0.0161 MDMin: 93 16:06:39 -3837.466229 0.0117 MDMin: 94 16:06:40 -3837.466232 0.0047 MDMin: 95 16:06:41 -3837.466236 0.0069 MDMin: 96 16:06:41 -3837.466242 0.0146 MDMin: 97 16:06:42 -3837.466245 0.0132 MDMin: 98 16:06:43 -3837.466247 0.0026 MDMin: 99 16:06:43 -3837.466251 0.0039 MDMin: 100 16:06:44 -3837.466257 0.0111 MDMin: 101 16:06:45 -3837.466261 0.0183 MDMin: 102 16:06:45 -3837.466263 0.0008 Optimization terminated successfully. Current function value: 3837.460131 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5998973796117752 Migration Energy: 1.2899845446340805 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.292559845452388, 1.6003142430245134] [5, 1.2907575369481492, 1.6000078771207882] [6, 1.2899845446340805, 1.5998973796117752] [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: [1.292559845452388, 1.2907575369481492] Fitting Results: (array([1.28886659, 0.23636833]), 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: [1.2907575369481492, 1.2899845446340805] Fitting Results: (array([1.28892274, 0.22934937]), 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: [1.292559845452388, 1.2907575369481492, 1.2899845446340805] Fitting Results: (array([1.28889129, 0.23458342]), array([1.70890426e-10]), 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: [1.6003142430245134, 1.6000078771207882] Fitting Results: (array([1.59968644, 0.04017913]), 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: [1.6000078771207882, 1.5998973796117752] Fitting Results: (array([1.5997456 , 0.03278498]), 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: [1.6003142430245134, 1.6000078771207882, 1.5998973796117752] Fitting Results: (array([1.59971246, 0.03829882]), array([1.89648664e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.2889227420048657, 3.1455554930559515e-05] Vacancy Formation Energy: [1.5997455973191754, 3.31370145980614e-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" 1.2889227420048657 "source-unit" "eV" "source-std-uncert-value" 3.1455554930559515e-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" 3.520000764727593 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000764727593 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000764727593 "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" 1.5997455973191754 "source-unit" "eV" "source-std-uncert-value" 3.31370145980614e-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" 3.520000764727593 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000764727593 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000764727593 "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" -17.800000061817055 "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" 3.520000764727593 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520000764727593 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520000764727593 "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" ] } } ]