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_AdamsFoilesWolfer_1989Universal6_Cu__MO_145873824897_000 fcc [3.615000009536743] 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 11:45:34 -900.032528 1.7682 MDMin: 1 11:45:34 -900.255359 1.2766 MDMin: 2 11:45:34 -900.535798 0.3306 MDMin: 3 11:45:34 -900.627761 0.1092 MDMin: 4 11:45:34 -900.648917 0.1520 MDMin: 5 11:45:35 -900.656515 0.0579 MDMin: 6 11:45:35 -900.661683 0.0549 MDMin: 7 11:45:35 -900.666471 0.0545 MDMin: 8 11:45:36 -900.669996 0.0775 MDMin: 9 11:45:36 -900.671786 0.0475 MDMin: 10 11:45:37 -900.672984 0.0329 MDMin: 11 11:45:38 -900.674377 0.0319 MDMin: 12 11:45:39 -900.675801 0.0426 MDMin: 13 11:45:39 -900.676815 0.0514 MDMin: 14 11:45:40 -900.677397 0.0221 MDMin: 15 11:45:41 -900.678077 0.0187 MDMin: 16 11:45:42 -900.678900 0.0248 MDMin: 17 11:45:42 -900.679692 0.0334 MDMin: 18 11:45:43 -900.680201 0.0264 MDMin: 19 11:45:44 -900.680557 0.0156 MDMin: 20 11:45:45 -900.681023 0.0141 MDMin: 21 11:45:46 -900.681568 0.0151 MDMin: 22 11:45:46 -900.682106 0.0229 MDMin: 23 11:45:47 -900.682385 0.0160 MDMin: 24 11:45:47 -900.682589 0.0118 MDMin: 25 11:45:48 -900.682876 0.0112 MDMin: 26 11:45:49 -900.683246 0.0111 MDMin: 27 11:45:50 -900.683571 0.0194 MDMin: 28 11:45:51 -900.683734 0.0116 MDMin: 29 11:45:52 -900.683844 0.0086 MDMin: 30 11:45:53 -900.684016 0.0084 MDMin: 31 11:45:54 -900.684232 0.0077 MDMin: 32 11:45:54 -900.684462 0.0114 MDMin: 33 11:45:55 -900.684613 0.0184 MDMin: 34 11:45:56 -900.684647 0.0070 MDMin: 35 11:45:56 -900.684735 0.0069 MDMin: 36 11:45:57 -900.684822 0.0066 MDMin: 37 11:45:57 -900.684910 0.0078 MDMin: 38 11:45:58 -900.684975 0.0065 MDMin: 39 11:45:59 -900.685023 0.0056 MDMin: 40 11:45:59 -900.685081 0.0048 MDMin: 41 11:46:00 -900.685139 0.0055 MDMin: 42 11:46:01 -900.685190 0.0060 MDMin: 43 11:46:02 -900.685227 0.0050 MDMin: 44 11:46:03 -900.685260 0.0039 MDMin: 45 11:46:03 -900.685295 0.0041 MDMin: 46 11:46:04 -900.685332 0.0043 MDMin: 47 11:46:05 -900.685365 0.0052 MDMin: 48 11:46:05 -900.685386 0.0032 MDMin: 49 11:46:06 -900.685405 0.0033 MDMin: 50 11:46:07 -900.685431 0.0029 MDMin: 51 11:46:08 -900.685455 0.0039 MDMin: 52 11:46:09 -900.685474 0.0039 MDMin: 53 11:46:09 -900.685486 0.0026 MDMin: 54 11:46:09 -900.685500 0.0024 MDMin: 55 11:46:10 -900.685516 0.0024 MDMin: 56 11:46:11 -900.685535 0.0030 MDMin: 57 11:46:11 -900.685546 0.0031 MDMin: 58 11:46:12 -900.685552 0.0019 MDMin: 59 11:46:13 -900.685562 0.0020 MDMin: 60 11:46:13 -900.685573 0.0024 MDMin: 61 11:46:13 -900.685587 0.0022 MDMin: 62 11:46:14 -900.685595 0.0026 MDMin: 63 11:46:14 -900.685599 0.0014 MDMin: 64 11:46:15 -900.685605 0.0020 MDMin: 65 11:46:15 -900.685613 0.0023 MDMin: 66 11:46:15 -900.685623 0.0022 MDMin: 67 11:46:15 -900.685631 0.0036 MDMin: 68 11:46:16 -900.685638 0.0029 MDMin: 69 11:46:16 -900.685640 0.0010 MDMin: 70 11:46:16 -900.685644 0.0016 MDMin: 71 11:46:16 -900.685649 0.0020 MDMin: 72 11:46:16 -900.685655 0.0012 MDMin: 73 11:46:16 -900.685658 0.0019 MDMin: 74 11:46:17 -900.685661 0.0012 MDMin: 75 11:46:17 -900.685664 0.0015 MDMin: 76 11:46:18 -900.685666 0.0016 MDMin: 77 11:46:19 -900.685670 0.0007 Optimization terminated successfully. Current function value: 900.681574 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3290509316072985 Migration Energy: 0.6893758172054731 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:46:21 -1763.791656 1.7703 MDMin: 1 11:46:21 -1764.014989 1.2776 MDMin: 2 11:46:22 -1764.295778 0.3304 MDMin: 3 11:46:23 -1764.387706 0.1089 MDMin: 4 11:46:23 -1764.408781 0.1516 MDMin: 5 11:46:24 -1764.416441 0.0580 MDMin: 6 11:46:25 -1764.421507 0.0549 MDMin: 7 11:46:25 -1764.426050 0.0552 MDMin: 8 11:46:26 -1764.429185 0.0771 MDMin: 9 11:46:27 -1764.430655 0.0423 MDMin: 10 11:46:27 -1764.431808 0.0317 MDMin: 11 11:46:28 -1764.433097 0.0333 MDMin: 12 11:46:28 -1764.434324 0.0419 MDMin: 13 11:46:29 -1764.435134 0.0430 MDMin: 14 11:46:30 -1764.435691 0.0212 MDMin: 15 11:46:30 -1764.436359 0.0190 MDMin: 16 11:46:31 -1764.437145 0.0268 MDMin: 17 11:46:32 -1764.437879 0.0325 MDMin: 18 11:46:32 -1764.438359 0.0254 MDMin: 19 11:46:33 -1764.438749 0.0147 MDMin: 20 11:46:33 -1764.439239 0.0144 MDMin: 21 11:46:34 -1764.439795 0.0166 MDMin: 22 11:46:35 -1764.440312 0.0227 MDMin: 23 11:46:35 -1764.440615 0.0162 MDMin: 24 11:46:36 -1764.440882 0.0114 MDMin: 25 11:46:37 -1764.441225 0.0111 MDMin: 26 11:46:37 -1764.441637 0.0135 MDMin: 27 11:46:38 -1764.441982 0.0216 MDMin: 28 11:46:39 -1764.442175 0.0108 MDMin: 29 11:46:39 -1764.442367 0.0090 MDMin: 30 11:46:40 -1764.442611 0.0096 MDMin: 31 11:46:41 -1764.442902 0.0124 MDMin: 32 11:46:42 -1764.443133 0.0158 MDMin: 33 11:46:42 -1764.443259 0.0079 MDMin: 34 11:46:43 -1764.443401 0.0079 MDMin: 35 11:46:44 -1764.443581 0.0074 MDMin: 36 11:46:45 -1764.443791 0.0096 MDMin: 37 11:46:46 -1764.443946 0.0132 MDMin: 38 11:46:47 -1764.444028 0.0070 MDMin: 39 11:46:48 -1764.444132 0.0061 MDMin: 40 11:46:49 -1764.444268 0.0065 MDMin: 41 11:46:49 -1764.444425 0.0080 MDMin: 42 11:46:50 -1764.444532 0.0097 MDMin: 43 11:46:50 -1764.444583 0.0052 MDMin: 44 11:46:51 -1764.444660 0.0052 MDMin: 45 11:46:51 -1764.444764 0.0048 MDMin: 46 11:46:52 -1764.444884 0.0053 MDMin: 47 11:46:53 -1764.444992 0.0103 MDMin: 48 11:46:53 -1764.445024 0.0043 MDMin: 49 11:46:54 -1764.445069 0.0040 MDMin: 50 11:46:55 -1764.445136 0.0040 MDMin: 51 11:46:55 -1764.445209 0.0038 MDMin: 52 11:46:56 -1764.445280 0.0053 MDMin: 53 11:46:57 -1764.445307 0.0033 MDMin: 54 11:46:58 -1764.445333 0.0034 MDMin: 55 11:46:58 -1764.445368 0.0032 MDMin: 56 11:46:59 -1764.445412 0.0032 MDMin: 57 11:47:00 -1764.445456 0.0071 MDMin: 58 11:47:01 -1764.445476 0.0037 MDMin: 59 11:47:02 -1764.445491 0.0028 MDMin: 60 11:47:02 -1764.445514 0.0027 MDMin: 61 11:47:03 -1764.445543 0.0026 MDMin: 62 11:47:03 -1764.445577 0.0036 MDMin: 63 11:47:04 -1764.445600 0.0046 MDMin: 64 11:47:04 -1764.445608 0.0023 MDMin: 65 11:47:05 -1764.445624 0.0022 MDMin: 66 11:47:05 -1764.445644 0.0025 MDMin: 67 11:47:06 -1764.445669 0.0026 MDMin: 68 11:47:07 -1764.445688 0.0045 MDMin: 69 11:47:08 -1764.445698 0.0019 MDMin: 70 11:47:09 -1764.445706 0.0018 MDMin: 71 11:47:10 -1764.445719 0.0018 MDMin: 72 11:47:11 -1764.445733 0.0018 MDMin: 73 11:47:11 -1764.445745 0.0032 MDMin: 74 11:47:12 -1764.445751 0.0015 MDMin: 75 11:47:13 -1764.445758 0.0016 MDMin: 76 11:47:14 -1764.445766 0.0020 MDMin: 77 11:47:14 -1764.445776 0.0030 MDMin: 78 11:47:15 -1764.445783 0.0036 MDMin: 79 11:47:15 -1764.445787 0.0013 MDMin: 80 11:47:16 -1764.445792 0.0017 MDMin: 81 11:47:16 -1764.445799 0.0020 MDMin: 82 11:47:17 -1764.445807 0.0019 MDMin: 83 11:47:18 -1764.445813 0.0026 MDMin: 84 11:47:19 -1764.445817 0.0011 MDMin: 85 11:47:19 -1764.445820 0.0017 MDMin: 86 11:47:20 -1764.445825 0.0019 MDMin: 87 11:47:21 -1764.445832 0.0025 MDMin: 88 11:47:22 -1764.445836 0.0025 MDMin: 89 11:47:23 -1764.445840 0.0011 MDMin: 90 11:47:23 -1764.445843 0.0009 Optimization terminated successfully. Current function value: 1764.441724 Iterations: 15 Function evaluations: 30 Formation Energy: 1.328541286145537 Migration Energy: 0.6897353724993991 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:47:25 -3052.352793 1.7684 MDMin: 1 11:47:26 -3052.575736 1.2763 MDMin: 2 11:47:27 -3052.856044 0.3298 MDMin: 3 11:47:28 -3052.947774 0.1086 MDMin: 4 11:47:28 -3052.968804 0.1514 MDMin: 5 11:47:29 -3052.976444 0.0579 MDMin: 6 11:47:30 -3052.981514 0.0548 MDMin: 7 11:47:30 -3052.986061 0.0551 MDMin: 8 11:47:31 -3052.989183 0.0771 MDMin: 9 11:47:32 -3052.990622 0.0420 MDMin: 10 11:47:33 -3052.991746 0.0313 MDMin: 11 11:47:34 -3052.992994 0.0329 MDMin: 12 11:47:35 -3052.994163 0.0414 MDMin: 13 11:47:36 -3052.994912 0.0412 MDMin: 14 11:47:36 -3052.995431 0.0202 MDMin: 15 11:47:37 -3052.996058 0.0184 MDMin: 16 11:47:37 -3052.996792 0.0262 MDMin: 17 11:47:38 -3052.997464 0.0315 MDMin: 18 11:47:39 -3052.997888 0.0234 MDMin: 19 11:47:40 -3052.998246 0.0140 MDMin: 20 11:47:41 -3052.998697 0.0138 MDMin: 21 11:47:41 -3052.999205 0.0162 MDMin: 22 11:47:42 -3052.999672 0.0222 MDMin: 23 11:47:43 -3052.999943 0.0148 MDMin: 24 11:47:43 -3053.000194 0.0106 MDMin: 25 11:47:44 -3053.000515 0.0110 MDMin: 26 11:47:45 -3053.000898 0.0133 MDMin: 27 11:47:46 -3053.001214 0.0217 MDMin: 28 11:47:46 -3053.001392 0.0102 MDMin: 29 11:47:47 -3053.001582 0.0085 MDMin: 30 11:47:48 -3053.001820 0.0089 MDMin: 31 11:47:48 -3053.002100 0.0133 MDMin: 32 11:47:49 -3053.002320 0.0162 MDMin: 33 11:47:49 -3053.002443 0.0073 MDMin: 34 11:47:50 -3053.002590 0.0073 MDMin: 35 11:47:51 -3053.002776 0.0072 MDMin: 36 11:47:52 -3053.002992 0.0108 MDMin: 37 11:47:52 -3053.003153 0.0132 MDMin: 38 11:47:53 -3053.003240 0.0065 MDMin: 39 11:47:53 -3053.003354 0.0057 MDMin: 40 11:47:54 -3053.003503 0.0062 MDMin: 41 11:47:55 -3053.003677 0.0083 MDMin: 42 11:47:56 -3053.003803 0.0113 MDMin: 43 11:47:56 -3053.003864 0.0049 MDMin: 44 11:47:56 -3053.003951 0.0050 MDMin: 45 11:47:57 -3053.004070 0.0045 MDMin: 46 11:47:58 -3053.004214 0.0057 MDMin: 47 11:47:58 -3053.004326 0.0108 MDMin: 48 11:47:59 -3053.004371 0.0043 MDMin: 49 11:48:00 -3053.004436 0.0040 MDMin: 50 11:48:00 -3053.004527 0.0041 MDMin: 51 11:48:01 -3053.004634 0.0039 MDMin: 52 11:48:01 -3053.004736 0.0074 MDMin: 53 11:48:02 -3053.004775 0.0034 MDMin: 54 11:48:02 -3053.004810 0.0035 MDMin: 55 11:48:03 -3053.004866 0.0033 MDMin: 56 11:48:04 -3053.004933 0.0035 MDMin: 57 11:48:05 -3053.005007 0.0047 MDMin: 58 11:48:06 -3053.005051 0.0058 MDMin: 59 11:48:06 -3053.005069 0.0030 MDMin: 60 11:48:07 -3053.005105 0.0029 MDMin: 61 11:48:07 -3053.005154 0.0028 MDMin: 62 11:48:08 -3053.005218 0.0027 MDMin: 63 11:48:09 -3053.005278 0.0051 MDMin: 64 11:48:10 -3053.005316 0.0065 MDMin: 65 11:48:11 -3053.005325 0.0029 MDMin: 66 11:48:11 -3053.005346 0.0025 MDMin: 67 11:48:12 -3053.005373 0.0028 MDMin: 68 11:48:13 -3053.005401 0.0041 MDMin: 69 11:48:14 -3053.005428 0.0047 MDMin: 70 11:48:14 -3053.005446 0.0034 MDMin: 71 11:48:15 -3053.005463 0.0028 MDMin: 72 11:48:16 -3053.005483 0.0025 MDMin: 73 11:48:17 -3053.005507 0.0035 MDMin: 74 11:48:18 -3053.005527 0.0033 MDMin: 75 11:48:18 -3053.005542 0.0021 MDMin: 76 11:48:19 -3053.005557 0.0020 MDMin: 77 11:48:19 -3053.005573 0.0022 MDMin: 78 11:48:20 -3053.005592 0.0032 MDMin: 79 11:48:21 -3053.005607 0.0044 MDMin: 80 11:48:22 -3053.005619 0.0030 MDMin: 81 11:48:22 -3053.005630 0.0022 MDMin: 82 11:48:23 -3053.005642 0.0024 MDMin: 83 11:48:24 -3053.005657 0.0032 MDMin: 84 11:48:25 -3053.005668 0.0038 MDMin: 85 11:48:26 -3053.005678 0.0024 MDMin: 86 11:48:26 -3053.005687 0.0018 MDMin: 87 11:48:27 -3053.005697 0.0020 MDMin: 88 11:48:28 -3053.005710 0.0027 MDMin: 89 11:48:29 -3053.005719 0.0030 MDMin: 90 11:48:29 -3053.005727 0.0019 MDMin: 91 11:48:30 -3053.005735 0.0016 MDMin: 92 11:48:31 -3053.005744 0.0018 MDMin: 93 11:48:31 -3053.005754 0.0022 MDMin: 94 11:48:32 -3053.005762 0.0023 MDMin: 95 11:48:32 -3053.005769 0.0014 MDMin: 96 11:48:33 -3053.005775 0.0016 MDMin: 97 11:48:34 -3053.005782 0.0018 MDMin: 98 11:48:34 -3053.005791 0.0015 MDMin: 99 11:48:35 -3053.005797 0.0015 MDMin: 100 11:48:36 -3053.005803 0.0013 MDMin: 101 11:48:36 -3053.005808 0.0016 MDMin: 102 11:48:37 -3053.005814 0.0018 MDMin: 103 11:48:38 -3053.005821 0.0021 MDMin: 104 11:48:38 -3053.005826 0.0020 MDMin: 105 11:48:39 -3053.005831 0.0011 MDMin: 106 11:48:39 -3053.005835 0.0015 MDMin: 107 11:48:40 -3053.005840 0.0017 MDMin: 108 11:48:40 -3053.005845 0.0012 MDMin: 109 11:48:41 -3053.005849 0.0015 MDMin: 110 11:48:41 -3053.005853 0.0014 MDMin: 111 11:48:42 -3053.005856 0.0016 MDMin: 112 11:48:43 -3053.005860 0.0017 MDMin: 113 11:48:43 -3053.005865 0.0019 MDMin: 114 11:48:44 -3053.005868 0.0018 MDMin: 115 11:48:45 -3053.005872 0.0010 Optimization terminated successfully. Current function value: 3053.001729 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3283344972378472 Migration Energy: 0.6899387767925873 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6893758172054731, 1.3290509316072985] [5, 0.6897353724993991, 1.328541286145537] [6, 0.6899387767925873, 1.3283344972378472] [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: [0.6893758172054731, 0.6897353724993991] Fitting Results: (array([ 0.69011261, -0.04715479]), 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: [0.6897353724993991, 0.6899387767925873] Fitting Results: (array([ 0.69021818, -0.06035072]), 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: [0.6893758172054731, 0.6897353724993991, 0.6899387767925873] Fitting Results: (array([ 0.69015904, -0.05051049]), array([6.04021299e-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: [1.3290509316072985, 1.328541286145537] Fitting Results: (array([1.32800658, 0.06683875]), 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: [1.328541286145537, 1.3283344972378472] Fitting Results: (array([1.32805045, 0.06135495]), 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: [1.3290509316072985, 1.328541286145537, 1.3283344972378472] Fitting Results: (array([1.32802587, 0.06544423]), array([1.043122e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6902181782942197, 5.9137724711333384e-05] Vacancy Formation Energy: [1.3280504465404714, 2.4575707903151667e-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" 0.6902181782942197 "source-unit" "eV" "source-std-uncert-value" 5.9137724711333384e-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" 3.615000009536743 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000009536743 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000009536743 "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" 1.3280504465404714 "source-unit" "eV" "source-std-uncert-value" 2.4575707903151667e-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" 3.615000009536743 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000009536743 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000009536743 "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" -14.1600000091722 "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" 3.615000009536743 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000009536743 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000009536743 "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" ] } } ]