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_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 fcc [3.52000077366829] 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 16:03:06 -1130.653591 3.1517 MDMin: 1 16:03:07 -1131.312064 1.8400 MDMin: 2 16:03:08 -1131.593602 1.1306 MDMin: 3 16:03:09 -1131.736122 0.3960 MDMin: 4 16:03:10 -1131.771769 0.5732 MDMin: 5 16:03:11 -1131.800455 0.3027 MDMin: 6 16:03:12 -1131.816812 0.1920 MDMin: 7 16:03:13 -1131.828011 0.1131 MDMin: 8 16:03:13 -1131.835762 0.0780 MDMin: 9 16:03:14 -1131.841165 0.1666 MDMin: 10 16:03:14 -1131.844055 0.1733 MDMin: 11 16:03:14 -1131.848871 0.0356 MDMin: 12 16:03:15 -1131.851456 0.0445 MDMin: 13 16:03:16 -1131.854158 0.1163 MDMin: 14 16:03:17 -1131.855702 0.2193 MDMin: 15 16:03:18 -1131.856379 0.0687 MDMin: 16 16:03:19 -1131.857313 0.0715 MDMin: 17 16:03:19 -1131.858151 0.1174 MDMin: 18 16:03:20 -1131.858625 0.0753 MDMin: 19 16:03:20 -1131.859052 0.0351 MDMin: 20 16:03:21 -1131.859622 0.0403 MDMin: 21 16:03:22 -1131.860195 0.0741 MDMin: 22 16:03:23 -1131.860530 0.0858 MDMin: 23 16:03:24 -1131.860749 0.0443 MDMin: 24 16:03:25 -1131.861027 0.0535 MDMin: 25 16:03:25 -1131.861291 0.0761 MDMin: 26 16:03:26 -1131.861462 0.0512 MDMin: 27 16:03:27 -1131.861613 0.0314 MDMin: 28 16:03:27 -1131.861805 0.0382 MDMin: 29 16:03:28 -1131.861992 0.0576 MDMin: 30 16:03:29 -1131.862104 0.0400 MDMin: 31 16:03:30 -1131.862193 0.0200 MDMin: 32 16:03:31 -1131.862315 0.0250 MDMin: 33 16:03:32 -1131.862444 0.0438 MDMin: 34 16:03:32 -1131.862516 0.0356 MDMin: 35 16:03:33 -1131.862562 0.0100 MDMin: 36 16:03:34 -1131.862638 0.0128 MDMin: 37 16:03:35 -1131.862731 0.0292 MDMin: 38 16:03:35 -1131.862788 0.0417 MDMin: 39 16:03:36 -1131.862806 0.0051 MDMin: 40 16:03:37 -1131.862855 0.0060 MDMin: 41 16:03:38 -1131.862917 0.0172 MDMin: 42 16:03:38 -1131.862960 0.0425 MDMin: 43 16:03:39 -1131.862968 0.0082 MDMin: 44 16:03:40 -1131.862996 0.0153 MDMin: 45 16:03:41 -1131.863015 0.0196 MDMin: 46 16:03:42 -1131.863024 0.0029 MDMin: 47 16:03:43 -1131.863040 0.0034 MDMin: 48 16:03:43 -1131.863062 0.0086 MDMin: 49 16:03:44 -1131.863080 0.0218 MDMin: 50 16:03:45 -1131.863084 0.0018 MDMin: 51 16:03:45 -1131.863095 0.0016 MDMin: 52 16:03:46 -1131.863110 0.0018 MDMin: 53 16:03:47 -1131.863129 0.0064 MDMin: 54 16:03:47 -1131.863139 0.0195 MDMin: 55 16:03:48 -1131.863141 0.0053 MDMin: 56 16:03:49 -1131.863148 0.0117 MDMin: 57 16:03:50 -1131.863149 0.0031 MDMin: 58 16:03:51 -1131.863155 0.0061 MDMin: 59 16:03:51 -1131.863157 0.0013 MDMin: 60 16:03:52 -1131.863161 0.0013 MDMin: 61 16:03:53 -1131.863167 0.0026 MDMin: 62 16:03:53 -1131.863172 0.0054 MDMin: 63 16:03:54 -1131.863174 0.0010 Optimization terminated successfully. Current function value: 1131.857127 Iterations: 16 Function evaluations: 32 Formation Energy: 1.6003142643803585 Migration Energy: 1.2925628182626951 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:03:58 -2216.452779 3.1528 MDMin: 1 16:03:59 -2217.111732 1.8407 MDMin: 2 16:03:59 -2217.393411 1.1320 MDMin: 3 16:04:00 -2217.536230 0.3961 MDMin: 4 16:04:01 -2217.571949 0.5742 MDMin: 5 16:04:03 -2217.600733 0.3031 MDMin: 6 16:04:04 -2217.617213 0.1924 MDMin: 7 16:04:05 -2217.628475 0.1142 MDMin: 8 16:04:06 -2217.636195 0.0789 MDMin: 9 16:04:08 -2217.641383 0.1683 MDMin: 10 16:04:09 -2217.644362 0.1662 MDMin: 11 16:04:10 -2217.648836 0.0346 MDMin: 12 16:04:11 -2217.651316 0.0427 MDMin: 13 16:04:12 -2217.653923 0.1119 MDMin: 14 16:04:13 -2217.655460 0.2158 MDMin: 15 16:04:14 -2217.656200 0.0741 MDMin: 16 16:04:15 -2217.657125 0.0773 MDMin: 17 16:04:16 -2217.657983 0.1191 MDMin: 18 16:04:17 -2217.658503 0.0830 MDMin: 19 16:04:18 -2217.658975 0.0388 MDMin: 20 16:04:19 -2217.659611 0.0441 MDMin: 21 16:04:19 -2217.660278 0.0714 MDMin: 22 16:04:20 -2217.660712 0.0793 MDMin: 23 16:04:20 -2217.661012 0.0547 MDMin: 24 16:04:21 -2217.661384 0.0644 MDMin: 25 16:04:22 -2217.661735 0.0919 MDMin: 26 16:04:22 -2217.661961 0.0599 MDMin: 27 16:04:23 -2217.662173 0.0388 MDMin: 28 16:04:24 -2217.662454 0.0482 MDMin: 29 16:04:25 -2217.662737 0.0742 MDMin: 30 16:04:26 -2217.662915 0.0523 MDMin: 31 16:04:27 -2217.663062 0.0279 MDMin: 32 16:04:27 -2217.663265 0.0343 MDMin: 33 16:04:28 -2217.663485 0.0589 MDMin: 34 16:04:29 -2217.663624 0.0500 MDMin: 35 16:04:29 -2217.663716 0.0180 MDMin: 36 16:04:31 -2217.663859 0.0219 MDMin: 37 16:04:32 -2217.664034 0.0448 MDMin: 38 16:04:33 -2217.664149 0.0546 MDMin: 39 16:04:34 -2217.664202 0.0068 MDMin: 40 16:04:34 -2217.664304 0.0088 MDMin: 41 16:04:35 -2217.664449 0.0229 MDMin: 42 16:04:36 -2217.664577 0.0628 MDMin: 43 16:04:37 -2217.664612 0.0117 MDMin: 44 16:04:38 -2217.664659 0.0084 MDMin: 45 16:04:39 -2217.664733 0.0159 MDMin: 46 16:04:40 -2217.664810 0.0381 MDMin: 47 16:04:41 -2217.664842 0.0244 MDMin: 48 16:04:42 -2217.664862 0.0039 MDMin: 49 16:04:43 -2217.664904 0.0033 MDMin: 50 16:04:43 -2217.664966 0.0062 MDMin: 51 16:04:44 -2217.665035 0.0266 MDMin: 52 16:04:45 -2217.665063 0.0429 MDMin: 53 16:04:46 -2217.665070 0.0126 MDMin: 54 16:04:46 -2217.665096 0.0219 MDMin: 55 16:04:47 -2217.665108 0.0098 MDMin: 56 16:04:48 -2217.665121 0.0061 MDMin: 57 16:04:49 -2217.665140 0.0092 MDMin: 58 16:04:50 -2217.665160 0.0173 MDMin: 59 16:04:51 -2217.665170 0.0118 MDMin: 60 16:04:51 -2217.665178 0.0041 MDMin: 61 16:04:52 -2217.665191 0.0056 MDMin: 62 16:04:53 -2217.665207 0.0143 MDMin: 63 16:04:54 -2217.665216 0.0231 MDMin: 64 16:04:55 -2217.665220 0.0032 MDMin: 65 16:04:56 -2217.665229 0.0055 MDMin: 66 16:04:57 -2217.665242 0.0175 MDMin: 67 16:04:59 -2217.665250 0.0331 MDMin: 68 16:04:59 -2217.665253 0.0015 MDMin: 69 16:05:01 -2217.665260 0.0019 MDMin: 70 16:05:02 -2217.665272 0.0061 MDMin: 71 16:05:03 -2217.665282 0.0231 MDMin: 72 16:05:04 -2217.665285 0.0068 MDMin: 73 16:05:05 -2217.665288 0.0039 MDMin: 74 16:05:06 -2217.665293 0.0073 MDMin: 75 16:05:07 -2217.665299 0.0172 MDMin: 76 16:05:07 -2217.665302 0.0102 MDMin: 77 16:05:09 -2217.665304 0.0015 MDMin: 78 16:05:10 -2217.665308 0.0024 MDMin: 79 16:05:10 -2217.665315 0.0079 MDMin: 80 16:05:11 -2217.665321 0.0214 MDMin: 81 16:05:11 -2217.665322 0.0014 MDMin: 82 16:05:12 -2217.665326 0.0019 MDMin: 83 16:05:12 -2217.665331 0.0053 MDMin: 84 16:05:13 -2217.665336 0.0162 MDMin: 85 16:05:14 -2217.665338 0.0040 MDMin: 86 16:05:15 -2217.665339 0.0012 MDMin: 87 16:05:16 -2217.665343 0.0022 MDMin: 88 16:05:17 -2217.665348 0.0070 MDMin: 89 16:05:18 -2217.665352 0.0124 MDMin: 90 16:05:18 -2217.665353 0.0013 MDMin: 91 16:05:19 -2217.665356 0.0026 MDMin: 92 16:05:20 -2217.665361 0.0079 MDMin: 93 16:05:21 -2217.665363 0.0069 MDMin: 94 16:05:22 -2217.665364 0.0009 Optimization terminated successfully. Current function value: 2217.659241 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6000078984120591 Migration Energy: 1.2907583402047749 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:05:28 -3836.252890 3.1524 MDMin: 1 16:05:29 -3836.911695 1.8402 MDMin: 2 16:05:29 -3837.193303 1.1322 MDMin: 3 16:05:30 -3837.336174 0.3960 MDMin: 4 16:05:32 -3837.371893 0.5744 MDMin: 5 16:05:33 -3837.400700 0.3031 MDMin: 6 16:05:34 -3837.417191 0.1926 MDMin: 7 16:05:35 -3837.428473 0.1142 MDMin: 8 16:05:35 -3837.436226 0.0789 MDMin: 9 16:05:35 -3837.441458 0.1683 MDMin: 10 16:05:36 -3837.444419 0.1673 MDMin: 11 16:05:37 -3837.448928 0.0348 MDMin: 12 16:05:38 -3837.451402 0.0428 MDMin: 13 16:05:39 -3837.453960 0.1122 MDMin: 14 16:05:39 -3837.455446 0.2101 MDMin: 15 16:05:40 -3837.456182 0.0715 MDMin: 16 16:05:41 -3837.457096 0.0756 MDMin: 17 16:05:42 -3837.457939 0.1187 MDMin: 18 16:05:43 -3837.458442 0.0813 MDMin: 19 16:05:44 -3837.458898 0.0372 MDMin: 20 16:05:45 -3837.459520 0.0431 MDMin: 21 16:05:47 -3837.460177 0.0702 MDMin: 22 16:05:48 -3837.460608 0.0816 MDMin: 23 16:05:49 -3837.460902 0.0544 MDMin: 24 16:05:50 -3837.461271 0.0627 MDMin: 25 16:05:51 -3837.461626 0.0917 MDMin: 26 16:05:52 -3837.461861 0.0619 MDMin: 27 16:05:53 -3837.462079 0.0398 MDMin: 28 16:05:54 -3837.462369 0.0486 MDMin: 29 16:05:55 -3837.462668 0.0748 MDMin: 30 16:05:56 -3837.462865 0.0560 MDMin: 31 16:05:57 -3837.463025 0.0299 MDMin: 32 16:05:58 -3837.463246 0.0357 MDMin: 33 16:05:59 -3837.463492 0.0605 MDMin: 34 16:06:00 -3837.463657 0.0552 MDMin: 35 16:06:01 -3837.463767 0.0214 MDMin: 36 16:06:02 -3837.463932 0.0248 MDMin: 37 16:06:03 -3837.464137 0.0480 MDMin: 38 16:06:05 -3837.464283 0.0588 MDMin: 39 16:06:05 -3837.464356 0.0132 MDMin: 40 16:06:07 -3837.464480 0.0154 MDMin: 41 16:06:07 -3837.464652 0.0346 MDMin: 42 16:06:08 -3837.464791 0.0638 MDMin: 43 16:06:09 -3837.464841 0.0100 MDMin: 44 16:06:09 -3837.464929 0.0108 MDMin: 45 16:06:10 -3837.465058 0.0246 MDMin: 46 16:06:11 -3837.465175 0.0564 MDMin: 47 16:06:13 -3837.465217 0.0169 MDMin: 48 16:06:14 -3837.465266 0.0100 MDMin: 49 16:06:15 -3837.465344 0.0169 MDMin: 50 16:06:16 -3837.465430 0.0373 MDMin: 51 16:06:17 -3837.465475 0.0319 MDMin: 52 16:06:17 -3837.465500 0.0038 MDMin: 53 16:06:17 -3837.465553 0.0040 MDMin: 54 16:06:18 -3837.465630 0.0112 MDMin: 55 16:06:19 -3837.465712 0.0413 MDMin: 56 16:06:20 -3837.465738 0.0412 MDMin: 57 16:06:21 -3837.465749 0.0071 MDMin: 58 16:06:21 -3837.465783 0.0097 MDMin: 59 16:06:22 -3837.465826 0.0224 MDMin: 60 16:06:22 -3837.465853 0.0392 MDMin: 61 16:06:23 -3837.465864 0.0089 MDMin: 62 16:06:24 -3837.465888 0.0151 MDMin: 63 16:06:25 -3837.465920 0.0422 MDMin: 64 16:06:26 -3837.465938 0.0553 MDMin: 65 16:06:27 -3837.465945 0.0022 MDMin: 66 16:06:28 -3837.465965 0.0020 MDMin: 67 16:06:28 -3837.465997 0.0050 MDMin: 68 16:06:29 -3837.466036 0.0274 MDMin: 69 16:06:29 -3837.466057 0.0811 MDMin: 70 16:06:30 -3837.466061 0.0065 MDMin: 71 16:06:31 -3837.466079 0.0173 MDMin: 72 16:06:32 -3837.466092 0.0360 MDMin: 73 16:06:33 -3837.466097 0.0092 MDMin: 74 16:06:34 -3837.466105 0.0094 MDMin: 75 16:06:35 -3837.466117 0.0200 MDMin: 76 16:06:35 -3837.466126 0.0310 MDMin: 77 16:06:36 -3837.466131 0.0085 MDMin: 78 16:06:37 -3837.466138 0.0088 MDMin: 79 16:06:38 -3837.466148 0.0185 MDMin: 80 16:06:38 -3837.466156 0.0278 MDMin: 81 16:06:39 -3837.466159 0.0075 MDMin: 82 16:06:40 -3837.466165 0.0080 MDMin: 83 16:06:41 -3837.466174 0.0171 MDMin: 84 16:06:42 -3837.466181 0.0253 MDMin: 85 16:06:42 -3837.466184 0.0062 MDMin: 86 16:06:43 -3837.466189 0.0071 MDMin: 87 16:06:43 -3837.466197 0.0157 MDMin: 88 16:06:44 -3837.466203 0.0234 MDMin: 89 16:06:44 -3837.466206 0.0047 MDMin: 90 16:06:45 -3837.466211 0.0058 MDMin: 91 16:06:46 -3837.466218 0.0141 MDMin: 92 16:06:47 -3837.466223 0.0224 MDMin: 93 16:06:47 -3837.466225 0.0034 MDMin: 94 16:06:48 -3837.466230 0.0045 MDMin: 95 16:06:49 -3837.466236 0.0118 MDMin: 96 16:06:49 -3837.466242 0.0222 MDMin: 97 16:06:50 -3837.466243 0.0028 MDMin: 98 16:06:51 -3837.466247 0.0036 MDMin: 99 16:06:51 -3837.466253 0.0096 MDMin: 100 16:06:52 -3837.466258 0.0204 MDMin: 101 16:06:53 -3837.466260 0.0032 MDMin: 102 16:06:53 -3837.466263 0.0035 MDMin: 103 16:06:54 -3837.466268 0.0083 MDMin: 104 16:06:54 -3837.466272 0.0165 MDMin: 105 16:06:55 -3837.466274 0.0040 MDMin: 106 16:06:55 -3837.466276 0.0034 MDMin: 107 16:06:56 -3837.466280 0.0070 MDMin: 108 16:06:57 -3837.466284 0.0133 MDMin: 109 16:06:57 -3837.466286 0.0048 MDMin: 110 16:06:58 -3837.466288 0.0031 MDMin: 111 16:06:59 -3837.466291 0.0056 MDMin: 112 16:06:59 -3837.466295 0.0109 MDMin: 113 16:07:00 -3837.466297 0.0058 MDMin: 114 16:07:00 -3837.466298 0.0024 MDMin: 115 16:07:01 -3837.466301 0.0039 MDMin: 116 16:07:01 -3837.466305 0.0090 MDMin: 117 16:07:02 -3837.466307 0.0077 MDMin: 118 16:07:03 -3837.466308 0.0010 MDMin: 119 16:07:04 -3837.466311 0.0015 MDMin: 120 16:07:04 -3837.466316 0.0048 MDMin: 121 16:07:05 -3837.466319 0.0129 MDMin: 122 16:07:06 -3837.466320 0.0016 MDMin: 123 16:07:07 -3837.466322 0.0016 MDMin: 124 16:07:07 -3837.466326 0.0039 MDMin: 125 16:07:07 -3837.466329 0.0092 MDMin: 126 16:07:08 -3837.466330 0.0029 MDMin: 127 16:07:08 -3837.466332 0.0014 MDMin: 128 16:07:09 -3837.466334 0.0025 MDMin: 129 16:07:10 -3837.466338 0.0064 MDMin: 130 16:07:10 -3837.466339 0.0054 MDMin: 131 16:07:11 -3837.466340 0.0005 Optimization terminated successfully. Current function value: 3837.460154 Iterations: 15 Function evaluations: 30 Formation Energy: 1.599897400566988 Migration Energy: 1.2899614914799713 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.2925628182626951, 1.6003142643803585] [5, 1.2907583402047749, 1.6000078984120591] [6, 1.2899614914799713, 1.599897400566988] [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: [1.2925628182626951, 1.2907583402047749] Fitting Results: (array([1.28886512, 0.23665286]), 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: [1.2907583402047749, 1.2899614914799713] Fitting Results: (array([1.28886692, 0.23642764]), 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: [1.2925628182626951, 1.2907583402047749, 1.2899614914799713] Fitting Results: (array([1.28886591, 0.23659559]), array([1.75943117e-13]), 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: [1.6003142643803585, 1.6000078984120591] Fitting Results: (array([1.59968647, 0.04017914]), 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: [1.6000078984120591, 1.599897400566988] Fitting Results: (array([1.59974562, 0.03278507]), 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: [1.6003142643803585, 1.6000078984120591, 1.599897400566988] Fitting Results: (array([1.59971248, 0.03829885]), array([1.89643984e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.2888669190557906, 1.0093101163732854e-06] Vacancy Formation Energy: [1.5997456178127696, 3.313660570092303e-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" 1.2888669190557906 "source-unit" "eV" "source-std-uncert-value" 1.0093101163732854e-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" 3.52000077366829 "source-unit" "angstrom" } "host-b" { "source-value" 3.52000077366829 "source-unit" "angstrom" } "host-c" { "source-value" 3.52000077366829 "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" 1.5997456178127696 "source-unit" "eV" "source-std-uncert-value" 3.313660570092303e-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" 3.52000077366829 "source-unit" "angstrom" } "host-b" { "source-value" 3.52000077366829 "source-unit" "angstrom" } "host-c" { "source-value" 3.52000077366829 "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" -17.800000061817524 "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" 3.52000077366829 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52000077366829 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52000077366829 "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" ] } } ]