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_ZhouJohnsonWadley_2004NISTretabulation_Cu__MO_759493141826_000 fcc [3.614958965778353] 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 11:49:48 -900.022147 2.1107 MDMin: 1 11:49:48 -900.334932 1.4583 MDMin: 2 11:49:48 -900.688009 0.2960 MDMin: 3 11:49:49 -900.787605 0.1934 MDMin: 4 11:49:49 -900.810913 0.1532 MDMin: 5 11:49:49 -900.825396 0.0737 MDMin: 6 11:49:50 -900.834332 0.0496 MDMin: 7 11:49:51 -900.843125 0.0453 MDMin: 8 11:49:52 -900.848607 0.0661 MDMin: 9 11:49:55 -900.851809 0.0681 MDMin: 10 11:49:57 -900.853795 0.0353 MDMin: 11 11:49:59 -900.855733 0.0257 MDMin: 12 11:50:00 -900.857757 0.0252 MDMin: 13 11:50:01 -900.859833 0.0277 MDMin: 14 11:50:03 -900.861520 0.0425 MDMin: 15 11:50:04 -900.862518 0.0298 MDMin: 16 11:50:05 -900.863268 0.0204 MDMin: 17 11:50:06 -900.864187 0.0208 MDMin: 18 11:50:07 -900.865152 0.0352 MDMin: 19 11:50:08 -900.865832 0.0402 MDMin: 20 11:50:10 -900.866172 0.0156 MDMin: 21 11:50:11 -900.866636 0.0154 MDMin: 22 11:50:13 -900.867238 0.0180 MDMin: 23 11:50:14 -900.867830 0.0299 MDMin: 24 11:50:16 -900.868120 0.0192 MDMin: 25 11:50:17 -900.868322 0.0122 MDMin: 26 11:50:18 -900.868630 0.0121 MDMin: 27 11:50:19 -900.869031 0.0124 MDMin: 28 11:50:20 -900.869463 0.0175 MDMin: 29 11:50:22 -900.869661 0.0154 MDMin: 30 11:50:24 -900.869744 0.0093 MDMin: 31 11:50:25 -900.869922 0.0092 MDMin: 32 11:50:26 -900.870152 0.0087 MDMin: 33 11:50:28 -900.870409 0.0117 MDMin: 34 11:50:29 -900.870559 0.0143 MDMin: 35 11:50:30 -900.870597 0.0075 MDMin: 36 11:50:31 -900.870701 0.0073 MDMin: 37 11:50:32 -900.870807 0.0072 MDMin: 38 11:50:33 -900.870903 0.0098 MDMin: 39 11:50:34 -900.870969 0.0067 MDMin: 40 11:50:35 -900.871029 0.0061 MDMin: 41 11:50:35 -900.871099 0.0056 MDMin: 42 11:50:36 -900.871181 0.0070 MDMin: 43 11:50:38 -900.871237 0.0077 MDMin: 44 11:50:38 -900.871274 0.0052 MDMin: 45 11:50:39 -900.871316 0.0046 MDMin: 46 11:50:40 -900.871361 0.0049 MDMin: 47 11:50:41 -900.871416 0.0062 MDMin: 48 11:50:43 -900.871449 0.0056 MDMin: 49 11:50:44 -900.871470 0.0038 MDMin: 50 11:50:45 -900.871498 0.0036 MDMin: 51 11:50:46 -900.871536 0.0035 MDMin: 52 11:50:48 -900.871573 0.0053 MDMin: 53 11:50:49 -900.871595 0.0048 MDMin: 54 11:50:50 -900.871604 0.0031 MDMin: 55 11:50:51 -900.871621 0.0029 MDMin: 56 11:50:52 -900.871645 0.0028 MDMin: 57 11:50:53 -900.871674 0.0033 MDMin: 58 11:50:55 -900.871695 0.0065 MDMin: 59 11:50:56 -900.871713 0.0047 MDMin: 60 11:50:57 -900.871717 0.0028 MDMin: 61 11:50:58 -900.871726 0.0021 MDMin: 62 11:50:59 -900.871732 0.0020 MDMin: 63 11:50:59 -900.871741 0.0020 MDMin: 64 11:50:59 -900.871749 0.0020 MDMin: 65 11:50:59 -900.871758 0.0022 MDMin: 66 11:51:00 -900.871762 0.0018 MDMin: 67 11:51:01 -900.871767 0.0017 MDMin: 68 11:51:02 -900.871773 0.0017 MDMin: 69 11:51:04 -900.871780 0.0017 MDMin: 70 11:51:05 -900.871785 0.0016 MDMin: 71 11:51:05 -900.871788 0.0016 MDMin: 72 11:51:06 -900.871788 0.0014 MDMin: 73 11:51:06 -900.871793 0.0015 MDMin: 74 11:51:07 -900.871797 0.0017 MDMin: 75 11:51:08 -900.871801 0.0012 MDMin: 76 11:51:09 -900.871804 0.0011 MDMin: 77 11:51:10 -900.871806 0.0013 MDMin: 78 11:51:10 -900.871810 0.0013 MDMin: 79 11:51:11 -900.871814 0.0015 MDMin: 80 11:51:12 -900.871815 0.0011 MDMin: 81 11:51:13 -900.871818 0.0010 Optimization terminated successfully. Current function value: 900.869264 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2784474179431982 Migration Energy: 0.5509726907978347 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:51:15 -1763.778576 2.1130 MDMin: 1 11:51:16 -1764.091972 1.4589 MDMin: 2 11:51:17 -1764.445075 0.2950 MDMin: 3 11:51:18 -1764.544269 0.1951 MDMin: 4 11:51:19 -1764.567559 0.1533 MDMin: 5 11:51:20 -1764.582125 0.0729 MDMin: 6 11:51:21 -1764.590940 0.0495 MDMin: 7 11:51:22 -1764.599736 0.0450 MDMin: 8 11:51:24 -1764.605352 0.0689 MDMin: 9 11:51:24 -1764.608303 0.0706 MDMin: 10 11:51:26 -1764.609737 0.0400 MDMin: 11 11:51:26 -1764.611479 0.0254 MDMin: 12 11:51:27 -1764.613250 0.0244 MDMin: 13 11:51:28 -1764.615175 0.0263 MDMin: 14 11:51:29 -1764.616971 0.0417 MDMin: 15 11:51:31 -1764.617873 0.0382 MDMin: 16 11:51:32 -1764.618533 0.0191 MDMin: 17 11:51:33 -1764.619395 0.0173 MDMin: 18 11:51:34 -1764.620425 0.0317 MDMin: 19 11:51:35 -1764.621299 0.0453 MDMin: 20 11:51:37 -1764.621727 0.0203 MDMin: 21 11:51:39 -1764.622161 0.0155 MDMin: 22 11:51:41 -1764.622732 0.0158 MDMin: 23 11:51:42 -1764.623376 0.0256 MDMin: 24 11:51:43 -1764.623866 0.0279 MDMin: 25 11:51:44 -1764.624117 0.0133 MDMin: 26 11:51:45 -1764.624465 0.0130 MDMin: 27 11:51:46 -1764.624925 0.0135 MDMin: 28 11:51:46 -1764.625377 0.0154 MDMin: 29 11:51:47 -1764.625668 0.0174 MDMin: 30 11:51:48 -1764.625824 0.0106 MDMin: 31 11:51:50 -1764.626082 0.0102 MDMin: 32 11:51:51 -1764.626422 0.0099 MDMin: 33 11:51:52 -1764.626820 0.0113 MDMin: 34 11:51:54 -1764.627122 0.0282 MDMin: 35 11:51:55 -1764.627193 0.0087 MDMin: 36 11:51:56 -1764.627372 0.0086 MDMin: 37 11:51:57 -1764.627594 0.0101 MDMin: 38 11:51:59 -1764.627782 0.0108 MDMin: 39 11:52:00 -1764.627888 0.0088 MDMin: 40 11:52:00 -1764.627984 0.0075 MDMin: 41 11:52:02 -1764.628119 0.0072 MDMin: 42 11:52:02 -1764.628273 0.0077 MDMin: 43 11:52:04 -1764.628405 0.0114 MDMin: 44 11:52:05 -1764.628471 0.0067 MDMin: 45 11:52:06 -1764.628542 0.0059 MDMin: 46 11:52:08 -1764.628640 0.0062 MDMin: 47 11:52:09 -1764.628751 0.0074 MDMin: 48 11:52:10 -1764.628834 0.0080 MDMin: 49 11:52:11 -1764.628879 0.0050 MDMin: 50 11:52:12 -1764.628935 0.0051 MDMin: 51 11:52:13 -1764.629007 0.0048 MDMin: 52 11:52:14 -1764.629090 0.0058 MDMin: 53 11:52:15 -1764.629147 0.0073 MDMin: 54 11:52:16 -1764.629174 0.0042 MDMin: 55 11:52:17 -1764.629218 0.0040 MDMin: 56 11:52:18 -1764.629277 0.0039 MDMin: 57 11:52:19 -1764.629353 0.0036 MDMin: 58 11:52:20 -1764.629425 0.0062 MDMin: 59 11:52:21 -1764.629454 0.0043 MDMin: 60 11:52:23 -1764.629464 0.0031 MDMin: 61 11:52:24 -1764.629487 0.0032 MDMin: 62 11:52:26 -1764.629525 0.0029 MDMin: 63 11:52:27 -1764.629554 0.0032 MDMin: 64 11:52:28 -1764.629583 0.0044 MDMin: 65 11:52:29 -1764.629595 0.0026 MDMin: 66 11:52:30 -1764.629611 0.0025 MDMin: 67 11:52:31 -1764.629642 0.0024 MDMin: 68 11:52:32 -1764.629667 0.0028 MDMin: 69 11:52:32 -1764.629698 0.0049 MDMin: 70 11:52:33 -1764.629712 0.0031 MDMin: 71 11:52:33 -1764.629717 0.0020 MDMin: 72 11:52:34 -1764.629726 0.0020 MDMin: 73 11:52:36 -1764.629739 0.0020 MDMin: 74 11:52:37 -1764.629751 0.0021 MDMin: 75 11:52:39 -1764.629759 0.0028 MDMin: 76 11:52:39 -1764.629765 0.0018 MDMin: 77 11:52:40 -1764.629774 0.0016 MDMin: 78 11:52:40 -1764.629784 0.0017 MDMin: 79 11:52:41 -1764.629790 0.0021 MDMin: 80 11:52:42 -1764.629796 0.0024 MDMin: 81 11:52:43 -1764.629795 0.0014 MDMin: 82 11:52:43 -1764.629801 0.0014 MDMin: 83 11:52:44 -1764.629808 0.0015 MDMin: 84 11:52:45 -1764.629825 0.0020 MDMin: 85 11:52:45 -1764.629835 0.0033 MDMin: 86 11:52:46 -1764.629841 0.0014 MDMin: 87 11:52:47 -1764.629842 0.0012 MDMin: 88 11:52:47 -1764.629846 0.0013 MDMin: 89 11:52:48 -1764.629851 0.0016 MDMin: 90 11:52:49 -1764.629855 0.0026 MDMin: 91 11:52:50 -1764.629859 0.0042 MDMin: 92 11:52:51 -1764.629861 0.0022 MDMin: 93 11:52:52 -1764.629864 0.0009 Optimization terminated successfully. Current function value: 1764.627266 Iterations: 15 Function evaluations: 30 Formation Energy: 1.279178920590084 Migration Energy: 0.550981168827775 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:52:54 -3052.333086 2.1162 MDMin: 1 11:52:55 -3052.647289 1.4604 MDMin: 2 11:52:56 -3053.000739 0.2945 MDMin: 3 11:52:56 -3053.099694 0.1962 MDMin: 4 11:52:58 -3053.123084 0.1530 MDMin: 5 11:52:58 -3053.137592 0.0732 MDMin: 6 11:52:59 -3053.146554 0.0495 MDMin: 7 11:53:00 -3053.155276 0.0456 MDMin: 8 11:53:01 -3053.160714 0.0685 MDMin: 9 11:53:02 -3053.163677 0.0689 MDMin: 10 11:53:04 -3053.165064 0.0389 MDMin: 11 11:53:04 -3053.166722 0.0253 MDMin: 12 11:53:05 -3053.168546 0.0244 MDMin: 13 11:53:07 -3053.170497 0.0265 MDMin: 14 11:53:08 -3053.172231 0.0419 MDMin: 15 11:53:09 -3053.173090 0.0351 MDMin: 16 11:53:10 -3053.173711 0.0190 MDMin: 17 11:53:11 -3053.174580 0.0173 MDMin: 18 11:53:12 -3053.175577 0.0321 MDMin: 19 11:53:12 -3053.176371 0.0433 MDMin: 20 11:53:12 -3053.176745 0.0177 MDMin: 21 11:53:13 -3053.177187 0.0150 MDMin: 22 11:53:14 -3053.177782 0.0160 MDMin: 23 11:53:15 -3053.178407 0.0270 MDMin: 24 11:53:16 -3053.178844 0.0252 MDMin: 25 11:53:17 -3053.179073 0.0123 MDMin: 26 11:53:18 -3053.179434 0.0123 MDMin: 27 11:53:19 -3053.179883 0.0129 MDMin: 28 11:53:20 -3053.180392 0.0150 MDMin: 29 11:53:20 -3053.180668 0.0172 MDMin: 30 11:53:21 -3053.180813 0.0101 MDMin: 31 11:53:22 -3053.181063 0.0097 MDMin: 32 11:53:23 -3053.181429 0.0093 MDMin: 33 11:53:23 -3053.181823 0.0099 MDMin: 34 11:53:25 -3053.182192 0.0310 MDMin: 35 11:53:25 -3053.182296 0.0081 MDMin: 36 11:53:27 -3053.182491 0.0079 MDMin: 37 11:53:28 -3053.182760 0.0076 MDMin: 38 11:53:28 -3053.183057 0.0078 MDMin: 39 11:53:29 -3053.183314 0.0211 MDMin: 40 11:53:30 -3053.183390 0.0067 MDMin: 41 11:53:31 -3053.183502 0.0064 MDMin: 42 11:53:32 -3053.183667 0.0063 MDMin: 43 11:53:33 -3053.183893 0.0061 MDMin: 44 11:53:34 -3053.184091 0.0119 MDMin: 45 11:53:35 -3053.184157 0.0058 MDMin: 46 11:53:36 -3053.184216 0.0053 MDMin: 47 11:53:37 -3053.184305 0.0052 MDMin: 48 11:53:38 -3053.184436 0.0050 MDMin: 49 11:53:39 -3053.184568 0.0063 MDMin: 50 11:53:40 -3053.184648 0.0093 MDMin: 51 11:53:41 -3053.184672 0.0045 MDMin: 52 11:53:41 -3053.184713 0.0046 MDMin: 53 11:53:42 -3053.184796 0.0045 MDMin: 54 11:53:44 -3053.184876 0.0054 MDMin: 55 11:53:44 -3053.184935 0.0059 MDMin: 56 11:53:45 -3053.184971 0.0040 MDMin: 57 11:53:45 -3053.185027 0.0038 MDMin: 58 11:53:46 -3053.185096 0.0039 MDMin: 59 11:53:48 -3053.185180 0.0044 MDMin: 60 11:53:49 -3053.185248 0.0060 MDMin: 61 11:53:50 -3053.185262 0.0034 MDMin: 62 11:53:50 -3053.185302 0.0032 MDMin: 63 11:53:52 -3053.185354 0.0033 MDMin: 64 11:53:52 -3053.185404 0.0038 MDMin: 65 11:53:53 -3053.185449 0.0052 MDMin: 66 11:53:54 -3053.185459 0.0030 MDMin: 67 11:53:55 -3053.185486 0.0028 MDMin: 68 11:53:56 -3053.185525 0.0029 MDMin: 69 11:53:57 -3053.185564 0.0036 MDMin: 70 11:53:58 -3053.185589 0.0031 MDMin: 71 11:53:59 -3053.185597 0.0025 MDMin: 72 11:54:00 -3053.185615 0.0025 MDMin: 73 11:54:01 -3053.185645 0.0023 MDMin: 74 11:54:01 -3053.185683 0.0029 MDMin: 75 11:54:01 -3053.185720 0.0045 MDMin: 76 11:54:02 -3053.185737 0.0023 MDMin: 77 11:54:03 -3053.185747 0.0020 MDMin: 78 11:54:03 -3053.185769 0.0021 MDMin: 79 11:54:03 -3053.185787 0.0019 MDMin: 80 11:54:04 -3053.185812 0.0022 MDMin: 81 11:54:05 -3053.185837 0.0028 MDMin: 82 11:54:05 -3053.185846 0.0018 MDMin: 83 11:54:06 -3053.185858 0.0018 MDMin: 84 11:54:07 -3053.185869 0.0017 MDMin: 85 11:54:07 -3053.185879 0.0022 MDMin: 86 11:54:08 -3053.185890 0.0021 MDMin: 87 11:54:08 -3053.185896 0.0016 MDMin: 88 11:54:09 -3053.185902 0.0015 MDMin: 89 11:54:10 -3053.185913 0.0017 MDMin: 90 11:54:10 -3053.185926 0.0027 MDMin: 91 11:54:11 -3053.185935 0.0049 MDMin: 92 11:54:12 -3053.185945 0.0029 MDMin: 93 11:54:12 -3053.185945 0.0013 MDMin: 94 11:54:13 -3053.185952 0.0013 MDMin: 95 11:54:14 -3053.185960 0.0013 MDMin: 96 11:54:14 -3053.185968 0.0013 MDMin: 97 11:54:15 -3053.185974 0.0016 MDMin: 98 11:54:15 -3053.185978 0.0012 MDMin: 99 11:54:15 -3053.185983 0.0012 MDMin: 100 11:54:16 -3053.185983 0.0014 MDMin: 101 11:54:16 -3053.185990 0.0015 MDMin: 102 11:54:16 -3053.185991 0.0013 MDMin: 103 11:54:17 -3053.185993 0.0012 MDMin: 104 11:54:17 -3053.185994 0.0011 MDMin: 105 11:54:18 -3053.185998 0.0011 MDMin: 106 11:54:18 -3053.186005 0.0012 MDMin: 107 11:54:19 -3053.186008 0.0012 MDMin: 108 11:54:19 -3053.186011 0.0010 Optimization terminated successfully. Current function value: 3053.183396 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2811644426660678 Migration Energy: 0.5509869737420559 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5509726907978347, 1.2784474179431982] [5, 0.550981168827775, 1.279178920590084] [6, 0.5509869737420559, 1.2811644426660678] [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: [0.5509726907978347, 0.550981168827775] Fitting Results: (array([ 0.55099006, -0.00111187]), 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: [0.550981168827775, 0.5509869737420559] Fitting Results: (array([ 0.55099495, -0.00172234]), 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: [0.5509726907978347, 0.550981168827775, 0.5509869737420559] Fitting Results: (array([ 0.55099221, -0.00126711]), array([1.29268543e-12]), 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: [1.2784474179431982, 1.279178920590084] Fitting Results: (array([ 1.2799464 , -0.09593477]), 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: [1.279178920590084, 1.2811644426660678] Fitting Results: (array([ 1.28389181, -0.58911095]), 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: [1.2784474179431982, 1.279178920590084, 1.2811644426660678] Fitting Results: (array([ 1.28168163, -0.22134846]), array([8.43677186e-07]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5509949475254088, 2.735803573905571e-06] Vacancy Formation Energy: [1.2838918081550568, 0.0022101748749348005] 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" 0.5509949475254088 "source-unit" "eV" "source-std-uncert-value" 2.735803573905571e-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" 3.614958965778353 "source-unit" "angstrom" } "host-b" { "source-value" 3.614958965778353 "source-unit" "angstrom" } "host-c" { "source-value" 3.614958965778353 "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" 1.2838918081550568 "source-unit" "eV" "source-std-uncert-value" 0.0022101748749348005 } "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" 3.614958965778353 "source-unit" "angstrom" } "host-b" { "source-value" 3.614958965778353 "source-unit" "angstrom" } "host-c" { "source-value" 3.614958965778353 "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" -14.159979364240392 "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" 3.614958965778353 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614958965778353 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614958965778353 "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" ] } } ]