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: Cu EAM_Dynamo_MendelevKing_2013_Cu__MO_748636486270_005 fcc [3.6390298828482632] 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 11:49:50 -870.390095 0.8663 MDMin: 1 11:49:51 -870.456239 0.7513 MDMin: 2 11:49:51 -870.593852 0.4484 MDMin: 3 11:49:52 -870.695491 0.1443 MDMin: 4 11:49:52 -870.738326 0.0768 MDMin: 5 11:49:53 -870.749510 0.0916 MDMin: 6 11:49:54 -870.754202 0.0429 MDMin: 7 11:49:55 -870.757706 0.0348 MDMin: 8 11:49:56 -870.760654 0.0329 MDMin: 9 11:49:56 -870.763353 0.0549 MDMin: 10 11:49:56 -870.764853 0.1033 MDMin: 11 11:49:57 -870.765370 0.0288 MDMin: 12 11:49:58 -870.766333 0.0226 MDMin: 13 11:49:59 -870.767467 0.0251 MDMin: 14 11:50:01 -870.768510 0.0412 MDMin: 15 11:50:02 -870.769151 0.0293 MDMin: 16 11:50:03 -870.769585 0.0144 MDMin: 17 11:50:04 -870.770125 0.0148 MDMin: 18 11:50:05 -870.770728 0.0164 MDMin: 19 11:50:06 -870.771268 0.0196 MDMin: 20 11:50:08 -870.771558 0.0123 MDMin: 21 11:50:09 -870.771843 0.0123 MDMin: 22 11:50:10 -870.772204 0.0109 MDMin: 23 11:50:11 -870.772624 0.0129 MDMin: 24 11:50:11 -870.772936 0.0170 MDMin: 25 11:50:12 -870.773099 0.0101 MDMin: 26 11:50:13 -870.773293 0.0088 MDMin: 27 11:50:14 -870.773536 0.0093 MDMin: 28 11:50:15 -870.773815 0.0127 MDMin: 29 11:50:16 -870.773996 0.0148 MDMin: 30 11:50:17 -870.774081 0.0071 MDMin: 31 11:50:18 -870.774198 0.0068 MDMin: 32 11:50:19 -870.774367 0.0065 MDMin: 33 11:50:20 -870.774528 0.0095 MDMin: 34 11:50:21 -870.774623 0.0105 MDMin: 35 11:50:22 -870.774647 0.0057 MDMin: 36 11:50:23 -870.774714 0.0052 MDMin: 37 11:50:24 -870.774778 0.0052 MDMin: 38 11:50:25 -870.774846 0.0051 MDMin: 39 11:50:26 -870.774891 0.0048 MDMin: 40 11:50:27 -870.774932 0.0042 MDMin: 41 11:50:28 -870.774977 0.0043 MDMin: 42 11:50:28 -870.775024 0.0037 MDMin: 43 11:50:29 -870.775067 0.0041 MDMin: 44 11:50:30 -870.775093 0.0034 MDMin: 45 11:50:31 -870.775122 0.0036 MDMin: 46 11:50:32 -870.775151 0.0031 MDMin: 47 11:50:33 -870.775185 0.0034 MDMin: 48 11:50:35 -870.775208 0.0031 MDMin: 49 11:50:36 -870.775227 0.0029 MDMin: 50 11:50:37 -870.775243 0.0026 MDMin: 51 11:50:38 -870.775267 0.0027 MDMin: 52 11:50:39 -870.775287 0.0027 MDMin: 53 11:50:40 -870.775303 0.0025 MDMin: 54 11:50:41 -870.775312 0.0022 MDMin: 55 11:50:42 -870.775325 0.0023 MDMin: 56 11:50:42 -870.775340 0.0025 MDMin: 57 11:50:43 -870.775355 0.0026 MDMin: 58 11:50:44 -870.775365 0.0020 MDMin: 59 11:50:44 -870.775370 0.0020 MDMin: 60 11:50:45 -870.775379 0.0022 MDMin: 61 11:50:46 -870.775388 0.0024 MDMin: 62 11:50:47 -870.775400 0.0021 MDMin: 63 11:50:48 -870.775404 0.0023 MDMin: 64 11:50:49 -870.775409 0.0015 MDMin: 65 11:50:50 -870.775413 0.0021 MDMin: 66 11:50:51 -870.775421 0.0021 MDMin: 67 11:50:52 -870.775428 0.0024 MDMin: 68 11:50:53 -870.775433 0.0019 MDMin: 69 11:50:54 -870.775436 0.0014 MDMin: 70 11:50:55 -870.775439 0.0020 MDMin: 71 11:50:56 -870.775444 0.0021 MDMin: 72 11:50:56 -870.775449 0.0023 MDMin: 73 11:50:57 -870.775452 0.0019 MDMin: 74 11:50:58 -870.775455 0.0013 MDMin: 75 11:50:58 -870.775458 0.0020 MDMin: 76 11:51:00 -870.775460 0.0018 MDMin: 77 11:51:01 -870.775464 0.0009 Optimization terminated successfully. Current function value: 870.770723 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1066258278283385 Migration Energy: 0.9160379628131068 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:51:06 -1705.533952 0.8649 MDMin: 1 11:51:07 -1705.600030 0.7503 MDMin: 2 11:51:07 -1705.737561 0.4480 MDMin: 3 11:51:09 -1705.839251 0.1444 MDMin: 4 11:51:10 -1705.882190 0.0769 MDMin: 5 11:51:11 -1705.893424 0.0915 MDMin: 6 11:51:12 -1705.898005 0.0434 MDMin: 7 11:51:13 -1705.901355 0.0347 MDMin: 8 11:51:14 -1705.904037 0.0330 MDMin: 9 11:51:15 -1705.906411 0.0511 MDMin: 10 11:51:15 -1705.907653 0.0891 MDMin: 11 11:51:16 -1705.908117 0.0267 MDMin: 12 11:51:17 -1705.908969 0.0201 MDMin: 13 11:51:19 -1705.909990 0.0225 MDMin: 14 11:51:19 -1705.910935 0.0377 MDMin: 15 11:51:20 -1705.911494 0.0279 MDMin: 16 11:51:22 -1705.911892 0.0133 MDMin: 17 11:51:23 -1705.912420 0.0136 MDMin: 18 11:51:23 -1705.913041 0.0135 MDMin: 19 11:51:24 -1705.913653 0.0185 MDMin: 20 11:51:25 -1705.913968 0.0139 MDMin: 21 11:51:26 -1705.914206 0.0109 MDMin: 22 11:51:27 -1705.914540 0.0098 MDMin: 23 11:51:28 -1705.914989 0.0106 MDMin: 24 11:51:29 -1705.915424 0.0166 MDMin: 25 11:51:30 -1705.915669 0.0120 MDMin: 26 11:51:31 -1705.915809 0.0082 MDMin: 27 11:51:32 -1705.916033 0.0079 MDMin: 28 11:51:33 -1705.916339 0.0075 MDMin: 29 11:51:34 -1705.916717 0.0079 MDMin: 30 11:51:35 -1705.917042 0.0170 MDMin: 31 11:51:36 -1705.917152 0.0068 MDMin: 32 11:51:38 -1705.917251 0.0061 MDMin: 33 11:51:40 -1705.917403 0.0058 MDMin: 34 11:51:42 -1705.917589 0.0058 MDMin: 35 11:51:43 -1705.917795 0.0106 MDMin: 36 11:51:44 -1705.917920 0.0155 MDMin: 37 11:51:45 -1705.917953 0.0053 MDMin: 38 11:51:46 -1705.918034 0.0047 MDMin: 39 11:51:48 -1705.918137 0.0061 MDMin: 40 11:51:49 -1705.918231 0.0082 MDMin: 41 11:51:50 -1705.918297 0.0073 MDMin: 42 11:51:51 -1705.918346 0.0041 MDMin: 43 11:51:53 -1705.918407 0.0042 MDMin: 44 11:51:54 -1705.918484 0.0045 MDMin: 45 11:51:55 -1705.918554 0.0069 MDMin: 46 11:51:56 -1705.918600 0.0045 MDMin: 47 11:51:58 -1705.918633 0.0037 MDMin: 48 11:51:59 -1705.918681 0.0033 MDMin: 49 11:52:00 -1705.918737 0.0036 MDMin: 50 11:52:02 -1705.918792 0.0051 MDMin: 51 11:52:02 -1705.918823 0.0034 MDMin: 52 11:52:03 -1705.918848 0.0029 MDMin: 53 11:52:05 -1705.918882 0.0030 MDMin: 54 11:52:06 -1705.918924 0.0027 MDMin: 55 11:52:06 -1705.918964 0.0040 MDMin: 56 11:52:08 -1705.918988 0.0026 MDMin: 57 11:52:08 -1705.919004 0.0026 MDMin: 58 11:52:09 -1705.919029 0.0024 MDMin: 59 11:52:11 -1705.919059 0.0025 MDMin: 60 11:52:12 -1705.919089 0.0029 MDMin: 61 11:52:13 -1705.919107 0.0024 MDMin: 62 11:52:14 -1705.919118 0.0022 MDMin: 63 11:52:15 -1705.919136 0.0021 MDMin: 64 11:52:16 -1705.919158 0.0024 MDMin: 65 11:52:17 -1705.919180 0.0026 MDMin: 66 11:52:18 -1705.919195 0.0023 MDMin: 67 11:52:19 -1705.919203 0.0021 MDMin: 68 11:52:20 -1705.919214 0.0020 MDMin: 69 11:52:21 -1705.919231 0.0024 MDMin: 70 11:52:22 -1705.919248 0.0027 MDMin: 71 11:52:23 -1705.919264 0.0024 MDMin: 72 11:52:24 -1705.919270 0.0023 MDMin: 73 11:52:24 -1705.919277 0.0018 MDMin: 74 11:52:25 -1705.919288 0.0022 MDMin: 75 11:52:26 -1705.919299 0.0025 MDMin: 76 11:52:27 -1705.919311 0.0018 MDMin: 77 11:52:27 -1705.919316 0.0022 MDMin: 78 11:52:29 -1705.919320 0.0015 MDMin: 79 11:52:30 -1705.919327 0.0021 MDMin: 80 11:52:31 -1705.919333 0.0021 MDMin: 81 11:52:32 -1705.919342 0.0013 MDMin: 82 11:52:33 -1705.919345 0.0021 MDMin: 83 11:52:34 -1705.919349 0.0013 MDMin: 84 11:52:35 -1705.919352 0.0020 MDMin: 85 11:52:36 -1705.919358 0.0019 MDMin: 86 11:52:37 -1705.919364 0.0022 MDMin: 87 11:52:38 -1705.919367 0.0019 MDMin: 88 11:52:39 -1705.919371 0.0012 MDMin: 89 11:52:40 -1705.919373 0.0019 MDMin: 90 11:52:40 -1705.919376 0.0018 MDMin: 91 11:52:42 -1705.919381 0.0019 MDMin: 92 11:52:43 -1705.919383 0.0017 MDMin: 93 11:52:43 -1705.919385 0.0010 MDMin: 94 11:52:44 -1705.919387 0.0019 MDMin: 95 11:52:45 -1705.919390 0.0016 MDMin: 96 11:52:46 -1705.919392 0.0018 MDMin: 97 11:52:48 -1705.919394 0.0016 MDMin: 98 11:52:49 -1705.919397 0.0009 Optimization terminated successfully. Current function value: 1705.914648 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1060805505928784 Migration Energy: 0.9161339158074497 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:52:53 -2951.403506 0.8657 MDMin: 1 11:52:54 -2951.469665 0.7509 MDMin: 2 11:52:55 -2951.607368 0.4485 MDMin: 3 11:52:56 -2951.709188 0.1445 MDMin: 4 11:52:57 -2951.752159 0.0770 MDMin: 5 11:52:58 -2951.763387 0.0916 MDMin: 6 11:52:59 -2951.767957 0.0437 MDMin: 7 11:53:00 -2951.771309 0.0347 MDMin: 8 11:53:01 -2951.773970 0.0328 MDMin: 9 11:53:02 -2951.776309 0.0507 MDMin: 10 11:53:03 -2951.777510 0.0871 MDMin: 11 11:53:04 -2951.777943 0.0264 MDMin: 12 11:53:05 -2951.778759 0.0203 MDMin: 13 11:53:05 -2951.779726 0.0208 MDMin: 14 11:53:06 -2951.780606 0.0323 MDMin: 15 11:53:07 -2951.781111 0.0246 MDMin: 16 11:53:08 -2951.781476 0.0129 MDMin: 17 11:53:09 -2951.781962 0.0130 MDMin: 18 11:53:10 -2951.782532 0.0153 MDMin: 19 11:53:11 -2951.783106 0.0226 MDMin: 20 11:53:12 -2951.783408 0.0204 MDMin: 21 11:53:13 -2951.783609 0.0100 MDMin: 22 11:53:14 -2951.783901 0.0093 MDMin: 23 11:53:15 -2951.784303 0.0095 MDMin: 24 11:53:16 -2951.784710 0.0188 MDMin: 25 11:53:16 -2951.784958 0.0194 MDMin: 26 11:53:17 -2951.785071 0.0076 MDMin: 27 11:53:18 -2951.785275 0.0071 MDMin: 28 11:53:19 -2951.785554 0.0069 MDMin: 29 11:53:20 -2951.785910 0.0061 MDMin: 30 11:53:21 -2951.786242 0.0123 MDMin: 31 11:53:21 -2951.786378 0.0095 MDMin: 32 11:53:23 -2951.786424 0.0054 MDMin: 33 11:53:24 -2951.786543 0.0056 MDMin: 34 11:53:25 -2951.786698 0.0050 MDMin: 35 11:53:25 -2951.786868 0.0060 MDMin: 36 11:53:26 -2951.787008 0.0078 MDMin: 37 11:53:27 -2951.787076 0.0048 MDMin: 38 11:53:29 -2951.787167 0.0044 MDMin: 39 11:53:30 -2951.787293 0.0045 MDMin: 40 11:53:32 -2951.787430 0.0046 MDMin: 41 11:53:33 -2951.787539 0.0064 MDMin: 42 11:53:34 -2951.787584 0.0038 MDMin: 43 11:53:35 -2951.787656 0.0037 MDMin: 44 11:53:36 -2951.787758 0.0036 MDMin: 45 11:53:37 -2951.787876 0.0048 MDMin: 46 11:53:38 -2951.787975 0.0091 MDMin: 47 11:53:38 -2951.788007 0.0032 MDMin: 48 11:53:39 -2951.788060 0.0031 MDMin: 49 11:53:40 -2951.788138 0.0030 MDMin: 50 11:53:41 -2951.788232 0.0033 MDMin: 51 11:53:42 -2951.788323 0.0058 MDMin: 52 11:53:43 -2951.788357 0.0030 MDMin: 53 11:53:44 -2951.788380 0.0026 MDMin: 54 11:53:45 -2951.788421 0.0026 MDMin: 55 11:53:47 -2951.788476 0.0026 MDMin: 56 11:53:48 -2951.788544 0.0036 MDMin: 57 11:53:49 -2951.788597 0.0085 MDMin: 58 11:53:50 -2951.788613 0.0023 MDMin: 59 11:53:51 -2951.788644 0.0022 MDMin: 60 11:53:52 -2951.788683 0.0025 MDMin: 61 11:53:53 -2951.788735 0.0030 MDMin: 62 11:53:54 -2951.788780 0.0088 MDMin: 63 11:53:55 -2951.788799 0.0044 MDMin: 64 11:53:56 -2951.788812 0.0019 MDMin: 65 11:53:57 -2951.788833 0.0022 MDMin: 66 11:53:58 -2951.788861 0.0023 MDMin: 67 11:53:58 -2951.788897 0.0028 MDMin: 68 11:53:59 -2951.788924 0.0046 MDMin: 69 11:53:59 -2951.788934 0.0020 MDMin: 70 11:54:00 -2951.788950 0.0015 MDMin: 71 11:54:01 -2951.788969 0.0022 MDMin: 72 11:54:01 -2951.788993 0.0025 MDMin: 73 11:54:02 -2951.789015 0.0034 MDMin: 74 11:54:03 -2951.789023 0.0014 MDMin: 75 11:54:03 -2951.789034 0.0020 MDMin: 76 11:54:04 -2951.789046 0.0020 MDMin: 77 11:54:04 -2951.789064 0.0023 MDMin: 78 11:54:05 -2951.789075 0.0040 MDMin: 79 11:54:06 -2951.789083 0.0015 MDMin: 80 11:54:06 -2951.789090 0.0017 MDMin: 81 11:54:07 -2951.789101 0.0020 MDMin: 82 11:54:08 -2951.789112 0.0022 MDMin: 83 11:54:08 -2951.789123 0.0028 MDMin: 84 11:54:09 -2951.789128 0.0020 MDMin: 85 11:54:10 -2951.789134 0.0016 MDMin: 86 11:54:10 -2951.789142 0.0020 MDMin: 87 11:54:11 -2951.789150 0.0020 MDMin: 88 11:54:12 -2951.789158 0.0021 MDMin: 89 11:54:12 -2951.789163 0.0020 MDMin: 90 11:54:13 -2951.789168 0.0015 MDMin: 91 11:54:13 -2951.789174 0.0019 MDMin: 92 11:54:14 -2951.789180 0.0019 MDMin: 93 11:54:14 -2951.789187 0.0014 MDMin: 94 11:54:15 -2951.789190 0.0019 MDMin: 95 11:54:15 -2951.789195 0.0014 MDMin: 96 11:54:16 -2951.789199 0.0019 MDMin: 97 11:54:16 -2951.789204 0.0018 MDMin: 98 11:54:17 -2951.789210 0.0019 MDMin: 99 11:54:17 -2951.789213 0.0016 MDMin: 100 11:54:17 -2951.789217 0.0010 Optimization terminated successfully. Current function value: 2951.784465 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1058334949807431 Migration Energy: 0.9163387110074837 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9160379628131068, 1.1066258278283385] [5, 0.9161339158074497, 1.1060805505928784] [6, 0.9163387110074837, 1.1058334949807431] [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: [0.9160379628131068, 0.9161339158074497] Fitting Results: (array([ 0.91623459, -0.012584 ]), 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: [0.9161339158074497, 0.9163387110074837] Fitting Results: (array([ 0.91662002, -0.06076341]), 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: [0.9160379628131068, 0.9161339158074497, 0.9163387110074837] Fitting Results: (array([ 0.91640411, -0.02483592]), array([8.05183971e-09]), 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: [1.1066258278283385, 1.1060805505928784] Fitting Results: (array([1.10550846, 0.07151177]), 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: [1.1060805505928784, 1.1058334949807431] Fitting Results: (array([1.10549413, 0.07330221]), 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: [1.1066258278283385, 1.1060805505928784, 1.1058334949807431] Fitting Results: (array([1.10550216, 0.07196708]), array([1.11197389e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9166200230954427, 0.0002159166060909934] Vacancy Formation Energy: [1.1054941328761623, 8.023905039511448e-06] 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" 0.9166200230954427 "source-unit" "eV" "source-std-uncert-value" 0.0002159166060909934 } "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" 3.6390298828482632 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390298828482632 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390298828482632 "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" [ "Cu" ] } } { "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" 1.1054941328761623 "source-unit" "eV" "source-std-uncert-value" 8.023905039511448e-06 } "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" 3.6390298828482632 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390298828482632 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390298828482632 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.690876651856946 "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" 3.6390298828482632 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6390298828482632 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6390298828482632 "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" [ "Cu" ] } } ]