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_2004_Cu__MO_127245782811_005 fcc [3.614959037303926] 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 11:49:49 -900.022148 2.1108 MDMin: 1 11:49:50 -900.334933 1.4580 MDMin: 2 11:49:50 -900.687948 0.2960 MDMin: 3 11:49:52 -900.787527 0.1935 MDMin: 4 11:49:52 -900.810860 0.1532 MDMin: 5 11:49:53 -900.825325 0.0738 MDMin: 6 11:49:54 -900.834276 0.0499 MDMin: 7 11:49:55 -900.843065 0.0455 MDMin: 8 11:49:57 -900.848554 0.0707 MDMin: 9 11:49:58 -900.851882 0.0696 MDMin: 10 11:50:00 -900.853688 0.0361 MDMin: 11 11:50:01 -900.855610 0.0255 MDMin: 12 11:50:02 -900.857624 0.0252 MDMin: 13 11:50:03 -900.859676 0.0335 MDMin: 14 11:50:04 -900.861226 0.0476 MDMin: 15 11:50:05 -900.861892 0.0206 MDMin: 16 11:50:06 -900.862754 0.0198 MDMin: 17 11:50:07 -900.863846 0.0211 MDMin: 18 11:50:08 -900.864967 0.0375 MDMin: 19 11:50:08 -900.865498 0.0265 MDMin: 20 11:50:09 -900.865796 0.0161 MDMin: 21 11:50:10 -900.866334 0.0155 MDMin: 22 11:50:11 -900.867061 0.0144 MDMin: 23 11:50:13 -900.867920 0.0162 MDMin: 24 11:50:14 -900.868616 0.0350 MDMin: 25 11:50:14 -900.868782 0.0113 MDMin: 26 11:50:16 -900.869040 0.0110 MDMin: 27 11:50:17 -900.869400 0.0100 MDMin: 28 11:50:18 -900.869789 0.0122 MDMin: 29 11:50:18 -900.870077 0.0225 MDMin: 30 11:50:19 -900.870148 0.0082 MDMin: 31 11:50:20 -900.870301 0.0083 MDMin: 32 11:50:21 -900.870483 0.0078 MDMin: 33 11:50:23 -900.870662 0.0133 MDMin: 34 11:50:24 -900.870733 0.0087 MDMin: 35 11:50:25 -900.870796 0.0064 MDMin: 36 11:50:26 -900.870876 0.0063 MDMin: 37 11:50:27 -900.870996 0.0068 MDMin: 38 11:50:29 -900.871099 0.0107 MDMin: 39 11:50:30 -900.871144 0.0064 MDMin: 40 11:50:31 -900.871181 0.0051 MDMin: 41 11:50:32 -900.871234 0.0049 MDMin: 42 11:50:34 -900.871302 0.0047 MDMin: 43 11:50:35 -900.871374 0.0069 MDMin: 44 11:50:37 -900.871408 0.0064 MDMin: 45 11:50:37 -900.871423 0.0038 MDMin: 46 11:50:38 -900.871452 0.0038 MDMin: 47 11:50:39 -900.871491 0.0035 MDMin: 48 11:50:40 -900.871535 0.0043 MDMin: 49 11:50:42 -900.871563 0.0060 MDMin: 50 11:50:43 -900.871571 0.0030 MDMin: 51 11:50:45 -900.871589 0.0030 MDMin: 52 11:50:46 -900.871609 0.0027 MDMin: 53 11:50:46 -900.871629 0.0033 MDMin: 54 11:50:47 -900.871636 0.0025 MDMin: 55 11:50:48 -900.871646 0.0025 MDMin: 56 11:50:48 -900.871657 0.0023 MDMin: 57 11:50:49 -900.871672 0.0023 MDMin: 58 11:50:50 -900.871684 0.0025 MDMin: 59 11:50:51 -900.871692 0.0020 MDMin: 60 11:50:52 -900.871697 0.0020 MDMin: 61 11:50:53 -900.871706 0.0019 MDMin: 62 11:50:53 -900.871715 0.0019 MDMin: 63 11:50:54 -900.871723 0.0021 MDMin: 64 11:50:56 -900.871727 0.0017 MDMin: 65 11:50:57 -900.871732 0.0016 MDMin: 66 11:50:58 -900.871738 0.0016 MDMin: 67 11:50:59 -900.871745 0.0019 MDMin: 68 11:51:00 -900.871745 0.0016 MDMin: 69 11:51:01 -900.871749 0.0014 MDMin: 70 11:51:03 -900.871751 0.0014 MDMin: 71 11:51:04 -900.871758 0.0012 MDMin: 72 11:51:05 -900.871764 0.0013 MDMin: 73 11:51:07 -900.871769 0.0012 MDMin: 74 11:51:07 -900.871771 0.0011 MDMin: 75 11:51:08 -900.871774 0.0012 MDMin: 76 11:51:09 -900.871777 0.0015 MDMin: 77 11:51:10 -900.871782 0.0011 MDMin: 78 11:51:11 -900.871785 0.0013 MDMin: 79 11:51:12 -900.871787 0.0010 MDMin: 80 11:51:13 -900.871789 0.0010 Optimization terminated successfully. Current function value: 900.869233 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2784715791590315 Migration Energy: 0.550933771248765 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:51:20 -1763.778465 2.1133 MDMin: 1 11:51:22 -1764.091903 1.4587 MDMin: 2 11:51:23 -1764.444966 0.2949 MDMin: 3 11:51:24 -1764.544123 0.1951 MDMin: 4 11:51:24 -1764.567455 0.1532 MDMin: 5 11:51:26 -1764.581997 0.0731 MDMin: 6 11:51:27 -1764.590807 0.0498 MDMin: 7 11:51:28 -1764.599576 0.0451 MDMin: 8 11:51:29 -1764.605111 0.0731 MDMin: 9 11:51:30 -1764.608194 0.0701 MDMin: 10 11:51:30 -1764.609550 0.0386 MDMin: 11 11:51:31 -1764.611269 0.0253 MDMin: 12 11:51:33 -1764.613073 0.0245 MDMin: 13 11:51:34 -1764.614959 0.0307 MDMin: 14 11:51:35 -1764.616517 0.0444 MDMin: 15 11:51:36 -1764.617138 0.0204 MDMin: 16 11:51:38 -1764.617923 0.0188 MDMin: 17 11:51:39 -1764.618959 0.0206 MDMin: 18 11:51:40 -1764.620056 0.0345 MDMin: 19 11:51:41 -1764.620678 0.0311 MDMin: 20 11:51:42 -1764.621043 0.0160 MDMin: 21 11:51:43 -1764.621628 0.0146 MDMin: 22 11:51:44 -1764.622410 0.0154 MDMin: 23 11:51:46 -1764.623285 0.0268 MDMin: 24 11:51:47 -1764.623803 0.0280 MDMin: 25 11:51:48 -1764.623964 0.0135 MDMin: 26 11:51:49 -1764.624365 0.0124 MDMin: 27 11:51:50 -1764.624832 0.0136 MDMin: 28 11:51:52 -1764.625297 0.0232 MDMin: 29 11:51:53 -1764.625543 0.0142 MDMin: 30 11:51:55 -1764.625723 0.0101 MDMin: 31 11:51:56 -1764.625987 0.0108 MDMin: 32 11:51:57 -1764.626319 0.0107 MDMin: 33 11:51:59 -1764.626675 0.0140 MDMin: 34 11:52:00 -1764.626894 0.0178 MDMin: 35 11:52:01 -1764.626988 0.0084 MDMin: 36 11:52:02 -1764.627167 0.0083 MDMin: 37 11:52:03 -1764.627411 0.0076 MDMin: 38 11:52:04 -1764.627704 0.0081 MDMin: 39 11:52:06 -1764.627989 0.0145 MDMin: 40 11:52:07 -1764.628099 0.0096 MDMin: 41 11:52:08 -1764.628136 0.0074 MDMin: 42 11:52:10 -1764.628225 0.0060 MDMin: 43 11:52:11 -1764.628337 0.0067 MDMin: 44 11:52:12 -1764.628454 0.0072 MDMin: 45 11:52:14 -1764.628559 0.0078 MDMin: 46 11:52:14 -1764.628612 0.0053 MDMin: 47 11:52:15 -1764.628678 0.0056 MDMin: 48 11:52:16 -1764.628759 0.0050 MDMin: 49 11:52:17 -1764.628852 0.0060 MDMin: 50 11:52:18 -1764.628906 0.0073 MDMin: 51 11:52:19 -1764.628946 0.0048 MDMin: 52 11:52:20 -1764.628992 0.0043 MDMin: 53 11:52:21 -1764.629060 0.0045 MDMin: 54 11:52:22 -1764.629125 0.0049 MDMin: 55 11:52:23 -1764.629180 0.0061 MDMin: 56 11:52:24 -1764.629199 0.0037 MDMin: 57 11:52:25 -1764.629232 0.0035 MDMin: 58 11:52:26 -1764.629281 0.0034 MDMin: 59 11:52:27 -1764.629338 0.0033 MDMin: 60 11:52:27 -1764.629390 0.0058 MDMin: 61 11:52:28 -1764.629410 0.0043 MDMin: 62 11:52:29 -1764.629416 0.0030 MDMin: 63 11:52:30 -1764.629434 0.0028 MDMin: 64 11:52:31 -1764.629464 0.0027 MDMin: 65 11:52:31 -1764.629490 0.0028 MDMin: 66 11:52:32 -1764.629510 0.0034 MDMin: 67 11:52:33 -1764.629523 0.0024 MDMin: 68 11:52:35 -1764.629531 0.0023 MDMin: 69 11:52:36 -1764.629549 0.0023 MDMin: 70 11:52:37 -1764.629568 0.0026 MDMin: 71 11:52:39 -1764.629583 0.0027 MDMin: 72 11:52:40 -1764.629590 0.0019 MDMin: 73 11:52:41 -1764.629600 0.0019 MDMin: 74 11:52:42 -1764.629612 0.0018 MDMin: 75 11:52:43 -1764.629624 0.0020 MDMin: 76 11:52:43 -1764.629633 0.0026 MDMin: 77 11:52:44 -1764.629638 0.0016 MDMin: 78 11:52:45 -1764.629645 0.0016 MDMin: 79 11:52:46 -1764.629656 0.0017 MDMin: 80 11:52:47 -1764.629668 0.0025 MDMin: 81 11:52:48 -1764.629673 0.0035 MDMin: 82 11:52:49 -1764.629672 0.0013 MDMin: 83 11:52:50 -1764.629677 0.0014 MDMin: 84 11:52:51 -1764.629689 0.0014 MDMin: 85 11:52:52 -1764.629697 0.0019 MDMin: 86 11:52:52 -1764.629702 0.0021 MDMin: 87 11:52:53 -1764.629705 0.0012 MDMin: 88 11:52:55 -1764.629700 0.0013 MDMin: 89 11:52:56 -1764.629708 0.0016 MDMin: 90 11:52:57 -1764.629714 0.0024 MDMin: 91 11:52:58 -1764.629720 0.0033 MDMin: 92 11:52:58 -1764.629724 0.0011 MDMin: 93 11:52:59 -1764.629722 0.0011 MDMin: 94 11:53:00 -1764.629725 0.0013 MDMin: 95 11:53:01 -1764.629729 0.0017 MDMin: 96 11:53:02 -1764.629732 0.0017 MDMin: 97 11:53:03 -1764.629735 0.0010 Optimization terminated successfully. Current function value: 1764.627135 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2791735283515209 Migration Energy: 0.5510266715702983 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:53:06 -3052.333016 2.1163 MDMin: 1 11:53:07 -3052.647199 1.4601 MDMin: 2 11:53:08 -3053.000593 0.2944 MDMin: 3 11:53:09 -3053.099541 0.1962 MDMin: 4 11:53:11 -3053.122934 0.1529 MDMin: 5 11:53:12 -3053.137394 0.0734 MDMin: 6 11:53:13 -3053.146346 0.0499 MDMin: 7 11:53:14 -3053.155050 0.0457 MDMin: 8 11:53:15 -3053.160430 0.0722 MDMin: 9 11:53:16 -3053.163483 0.0682 MDMin: 10 11:53:17 -3053.164828 0.0373 MDMin: 11 11:53:19 -3053.166467 0.0253 MDMin: 12 11:53:19 -3053.168313 0.0245 MDMin: 13 11:53:20 -3053.170238 0.0291 MDMin: 14 11:53:21 -3053.171777 0.0444 MDMin: 15 11:53:22 -3053.172415 0.0199 MDMin: 16 11:53:23 -3053.173162 0.0187 MDMin: 17 11:53:24 -3053.174122 0.0200 MDMin: 18 11:53:26 -3053.175161 0.0336 MDMin: 19 11:53:27 -3053.175731 0.0297 MDMin: 20 11:53:29 -3053.176078 0.0154 MDMin: 21 11:53:30 -3053.176638 0.0144 MDMin: 22 11:53:31 -3053.177388 0.0148 MDMin: 23 11:53:32 -3053.178196 0.0269 MDMin: 24 11:53:33 -3053.178640 0.0250 MDMin: 25 11:53:33 -3053.178817 0.0126 MDMin: 26 11:53:35 -3053.179184 0.0111 MDMin: 27 11:53:36 -3053.179656 0.0122 MDMin: 28 11:53:37 -3053.180204 0.0211 MDMin: 29 11:53:39 -3053.180493 0.0169 MDMin: 30 11:53:39 -3053.180626 0.0101 MDMin: 31 11:53:40 -3053.180864 0.0094 MDMin: 32 11:53:41 -3053.181204 0.0095 MDMin: 33 11:53:42 -3053.181627 0.0105 MDMin: 34 11:53:44 -3053.182031 0.0197 MDMin: 35 11:53:45 -3053.182151 0.0076 MDMin: 36 11:53:45 -3053.182295 0.0081 MDMin: 37 11:53:46 -3053.182515 0.0072 MDMin: 38 11:53:48 -3053.182752 0.0084 MDMin: 39 11:53:49 -3053.182987 0.0147 MDMin: 40 11:53:49 -3053.183073 0.0075 MDMin: 41 11:53:50 -3053.183174 0.0063 MDMin: 42 11:53:51 -3053.183308 0.0067 MDMin: 43 11:53:52 -3053.183471 0.0069 MDMin: 44 11:53:53 -3053.183640 0.0090 MDMin: 45 11:53:54 -3053.183706 0.0058 MDMin: 46 11:53:55 -3053.183782 0.0058 MDMin: 47 11:53:56 -3053.183883 0.0053 MDMin: 48 11:53:57 -3053.184009 0.0060 MDMin: 49 11:53:57 -3053.184134 0.0077 MDMin: 50 11:53:58 -3053.184192 0.0056 MDMin: 51 11:53:59 -3053.184247 0.0047 MDMin: 52 11:54:00 -3053.184322 0.0048 MDMin: 53 11:54:01 -3053.184408 0.0045 MDMin: 54 11:54:01 -3053.184489 0.0054 MDMin: 55 11:54:02 -3053.184537 0.0044 MDMin: 56 11:54:03 -3053.184577 0.0041 MDMin: 57 11:54:03 -3053.184631 0.0041 MDMin: 58 11:54:04 -3053.184711 0.0039 MDMin: 59 11:54:04 -3053.184790 0.0044 MDMin: 60 11:54:05 -3053.184832 0.0047 MDMin: 61 11:54:06 -3053.184856 0.0036 MDMin: 62 11:54:06 -3053.184898 0.0035 MDMin: 63 11:54:07 -3053.184956 0.0034 MDMin: 64 11:54:08 -3053.185021 0.0034 MDMin: 65 11:54:08 -3053.185086 0.0050 MDMin: 66 11:54:09 -3053.185105 0.0030 MDMin: 67 11:54:10 -3053.185133 0.0030 MDMin: 68 11:54:10 -3053.185166 0.0028 MDMin: 69 11:54:11 -3053.185217 0.0029 MDMin: 70 11:54:12 -3053.185264 0.0038 MDMin: 71 11:54:13 -3053.185283 0.0027 MDMin: 72 11:54:14 -3053.185299 0.0025 MDMin: 73 11:54:15 -3053.185323 0.0025 MDMin: 74 11:54:15 -3053.185355 0.0023 MDMin: 75 11:54:16 -3053.185389 0.0027 MDMin: 76 11:54:16 -3053.185410 0.0026 MDMin: 77 11:54:17 -3053.185419 0.0022 MDMin: 78 11:54:17 -3053.185431 0.0021 MDMin: 79 11:54:18 -3053.185456 0.0020 MDMin: 80 11:54:18 -3053.185490 0.0020 MDMin: 81 11:54:18 -3053.185515 0.0025 MDMin: 82 11:54:18 -3053.185527 0.0019 MDMin: 83 11:54:19 -3053.185535 0.0018 MDMin: 84 11:54:19 -3053.185547 0.0018 MDMin: 85 11:54:19 -3053.185573 0.0017 MDMin: 86 11:54:19 -3053.185593 0.0027 MDMin: 87 11:54:19 -3053.185607 0.0035 MDMin: 88 11:54:20 -3053.185605 0.0015 MDMin: 89 11:54:20 -3053.185614 0.0015 MDMin: 90 11:54:20 -3053.185626 0.0015 MDMin: 91 11:54:20 -3053.185638 0.0024 MDMin: 92 11:54:20 -3053.185641 0.0047 MDMin: 93 11:54:20 -3053.185653 0.0048 MDMin: 94 11:54:20 -3053.185657 0.0036 MDMin: 95 11:54:21 -3053.185664 0.0019 MDMin: 96 11:54:21 -3053.185670 0.0012 MDMin: 97 11:54:21 -3053.185676 0.0013 MDMin: 98 11:54:21 -3053.185682 0.0012 MDMin: 99 11:54:21 -3053.185687 0.0013 MDMin: 100 11:54:21 -3053.185692 0.0011 MDMin: 101 11:54:21 -3053.185692 0.0012 MDMin: 102 11:54:22 -3053.185697 0.0013 MDMin: 103 11:54:22 -3053.185698 0.0013 MDMin: 104 11:54:22 -3053.185698 0.0012 MDMin: 105 11:54:22 -3053.185702 0.0011 MDMin: 106 11:54:22 -3053.185706 0.0011 MDMin: 107 11:54:22 -3053.185710 0.0012 MDMin: 108 11:54:22 -3053.185714 0.0013 MDMin: 109 11:54:23 -3053.185717 0.0011 MDMin: 110 11:54:23 -3053.185721 0.0012 MDMin: 111 11:54:23 -3053.185724 0.0012 MDMin: 112 11:54:23 -3053.185728 0.0013 MDMin: 113 11:54:23 -3053.185730 0.0013 MDMin: 114 11:54:23 -3053.185730 0.0009 Optimization terminated successfully. Current function value: 3053.183115 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2811658403015826 Migration Energy: 0.551111235092776 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.550933771248765, 1.2784715791590315] [5, 0.5510266715702983, 1.2791735283515209] [6, 0.551111235092776, 1.2811658403015826] [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: [0.550933771248765, 0.5510266715702983] Fitting Results: (array([ 0.55112414, -0.01218365]), 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: [0.5510266715702983, 0.551111235092776] Fitting Results: (array([ 0.55122739, -0.02509028]), 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: [0.550933771248765, 0.5510266715702983, 0.551111235092776] Fitting Results: (array([ 0.55116955, -0.01546578]), array([5.77826778e-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: [1.2784715791590315, 1.2791735283515209] Fitting Results: (array([ 1.27991 , -0.09205891]), 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: [1.2791735283515209, 1.2811658403015826] Fitting Results: (array([ 1.28390253, -0.59112552]), 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: [1.2784715791590315, 1.2791735283515209, 1.2811658403015826] Fitting Results: (array([ 1.28166596, -0.21897052]), array([8.63951114e-07]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5512273937774984, 5.7841203013220266e-05] Vacancy Formation Energy: [1.283902532540679, 0.002236572955783611] 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" 0.5512273937774984 "source-unit" "eV" "source-std-uncert-value" 5.7841203013220266e-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" 3.614959037303926 "source-unit" "angstrom" } "host-b" { "source-value" 3.614959037303926 "source-unit" "angstrom" } "host-c" { "source-value" 3.614959037303926 "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" 1.283902532540679 "source-unit" "eV" "source-std-uncert-value" 0.002236572955783611 } "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" 3.614959037303926 "source-unit" "angstrom" } "host-b" { "source-value" 3.614959037303926 "source-unit" "angstrom" } "host-c" { "source-value" 3.614959037303926 "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" -14.159978640792271 "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" 3.614959037303926 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614959037303926 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614959037303926 "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" ] } } ]