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_CuAgAu__MO_318213562153_000 fcc [3.614960163831712] 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 -900.023819 2.1106 MDMin: 1 11:49:49 -900.336587 1.4582 MDMin: 2 11:49:49 -900.689616 0.2959 MDMin: 3 11:49:50 -900.789170 0.1934 MDMin: 4 11:49:50 -900.812451 0.1531 MDMin: 5 11:49:50 -900.826928 0.0736 MDMin: 6 11:49:50 -900.835890 0.0496 MDMin: 7 11:49:50 -900.844651 0.0453 MDMin: 8 11:49:50 -900.850130 0.0661 MDMin: 9 11:49:50 -900.853301 0.0680 MDMin: 10 11:49:50 -900.855263 0.0354 MDMin: 11 11:49:50 -900.857212 0.0257 MDMin: 12 11:49:51 -900.859209 0.0252 MDMin: 13 11:49:51 -900.861299 0.0277 MDMin: 14 11:49:51 -900.862973 0.0425 MDMin: 15 11:49:51 -900.863963 0.0298 MDMin: 16 11:49:51 -900.864711 0.0204 MDMin: 17 11:49:51 -900.865632 0.0207 MDMin: 18 11:49:51 -900.866594 0.0349 MDMin: 19 11:49:51 -900.867276 0.0404 MDMin: 20 11:49:51 -900.867611 0.0157 MDMin: 21 11:49:52 -900.868072 0.0153 MDMin: 22 11:49:52 -900.868665 0.0181 MDMin: 23 11:49:52 -900.869249 0.0298 MDMin: 24 11:49:52 -900.869537 0.0190 MDMin: 25 11:49:52 -900.869740 0.0122 MDMin: 26 11:49:52 -900.870049 0.0121 MDMin: 27 11:49:52 -900.870446 0.0125 MDMin: 28 11:49:53 -900.870859 0.0176 MDMin: 29 11:49:53 -900.871041 0.0146 MDMin: 30 11:49:53 -900.871130 0.0093 MDMin: 31 11:49:53 -900.871311 0.0091 MDMin: 32 11:49:53 -900.871547 0.0084 MDMin: 33 11:49:53 -900.871830 0.0097 MDMin: 34 11:49:53 -900.872014 0.0174 MDMin: 35 11:49:54 -900.872052 0.0083 MDMin: 36 11:49:54 -900.872157 0.0075 MDMin: 37 11:49:54 -900.872243 0.0071 MDMin: 38 11:49:55 -900.872318 0.0067 MDMin: 39 11:49:56 -900.872395 0.0064 MDMin: 40 11:49:56 -900.872463 0.0070 MDMin: 41 11:49:56 -900.872529 0.0066 MDMin: 42 11:49:57 -900.872580 0.0061 MDMin: 43 11:49:57 -900.872631 0.0052 MDMin: 44 11:49:58 -900.872681 0.0057 MDMin: 45 11:49:59 -900.872726 0.0054 MDMin: 46 11:50:00 -900.872767 0.0053 MDMin: 47 11:50:00 -900.872798 0.0043 MDMin: 48 11:50:01 -900.872835 0.0046 MDMin: 49 11:50:02 -900.872865 0.0043 MDMin: 50 11:50:02 -900.872897 0.0045 MDMin: 51 11:50:03 -900.872920 0.0038 MDMin: 52 11:50:03 -900.872943 0.0037 MDMin: 53 11:50:04 -900.872965 0.0033 MDMin: 54 11:50:05 -900.872988 0.0037 MDMin: 55 11:50:05 -900.873006 0.0034 MDMin: 56 11:50:06 -900.873022 0.0031 MDMin: 57 11:50:07 -900.873037 0.0028 MDMin: 58 11:50:08 -900.873052 0.0029 MDMin: 59 11:50:09 -900.873068 0.0029 MDMin: 60 11:50:10 -900.873079 0.0027 MDMin: 61 11:50:11 -900.873089 0.0024 MDMin: 62 11:50:12 -900.873100 0.0023 MDMin: 63 11:50:12 -900.873111 0.0022 MDMin: 64 11:50:13 -900.873121 0.0023 MDMin: 65 11:50:13 -900.873128 0.0020 MDMin: 66 11:50:14 -900.873135 0.0020 MDMin: 67 11:50:15 -900.873142 0.0019 MDMin: 68 11:50:16 -900.873151 0.0019 MDMin: 69 11:50:16 -900.873157 0.0018 MDMin: 70 11:50:17 -900.873162 0.0016 MDMin: 71 11:50:18 -900.873167 0.0017 MDMin: 72 11:50:18 -900.873173 0.0016 MDMin: 73 11:50:19 -900.873178 0.0016 MDMin: 74 11:50:20 -900.873182 0.0015 MDMin: 75 11:50:21 -900.873186 0.0015 MDMin: 76 11:50:22 -900.873190 0.0014 MDMin: 77 11:50:23 -900.873195 0.0012 MDMin: 78 11:50:24 -900.873198 0.0014 MDMin: 79 11:50:25 -900.873202 0.0012 MDMin: 80 11:50:26 -900.873204 0.0013 MDMin: 81 11:50:26 -900.873207 0.0012 MDMin: 82 11:50:27 -900.873211 0.0015 MDMin: 83 11:50:28 -900.873214 0.0015 MDMin: 84 11:50:28 -900.873217 0.0010 MDMin: 85 11:50:29 -900.873219 0.0009 Optimization terminated successfully. Current function value: 900.870663 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2769703629353444 Migration Energy: 0.5510787223581701 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:50:34 -1763.781776 2.1128 MDMin: 1 11:50:35 -1764.095145 1.4588 MDMin: 2 11:50:36 -1764.448185 0.2950 MDMin: 3 11:50:38 -1764.547368 0.1950 MDMin: 4 11:50:38 -1764.570568 0.1532 MDMin: 5 11:50:39 -1764.585102 0.0728 MDMin: 6 11:50:40 -1764.594097 0.0495 MDMin: 7 11:50:42 -1764.602824 0.0449 MDMin: 8 11:50:42 -1764.608405 0.0690 MDMin: 9 11:50:43 -1764.611352 0.0705 MDMin: 10 11:50:44 -1764.612728 0.0400 MDMin: 11 11:50:45 -1764.614448 0.0254 MDMin: 12 11:50:46 -1764.616216 0.0244 MDMin: 13 11:50:46 -1764.618166 0.0262 MDMin: 14 11:50:47 -1764.619907 0.0416 MDMin: 15 11:50:48 -1764.620818 0.0384 MDMin: 16 11:50:49 -1764.621447 0.0192 MDMin: 17 11:50:50 -1764.622299 0.0172 MDMin: 18 11:50:51 -1764.623303 0.0319 MDMin: 19 11:50:52 -1764.624156 0.0454 MDMin: 20 11:50:53 -1764.624559 0.0198 MDMin: 21 11:50:54 -1764.624989 0.0156 MDMin: 22 11:50:55 -1764.625556 0.0157 MDMin: 23 11:50:56 -1764.626197 0.0258 MDMin: 24 11:50:57 -1764.626687 0.0279 MDMin: 25 11:50:58 -1764.626935 0.0132 MDMin: 26 11:50:58 -1764.627275 0.0129 MDMin: 27 11:51:00 -1764.627732 0.0135 MDMin: 28 11:51:01 -1764.628203 0.0156 MDMin: 29 11:51:02 -1764.628500 0.0176 MDMin: 30 11:51:03 -1764.628652 0.0106 MDMin: 31 11:51:04 -1764.628906 0.0102 MDMin: 32 11:51:04 -1764.629256 0.0098 MDMin: 33 11:51:04 -1764.629672 0.0107 MDMin: 34 11:51:05 -1764.629980 0.0293 MDMin: 35 11:51:07 -1764.630057 0.0086 MDMin: 36 11:51:08 -1764.630239 0.0085 MDMin: 37 11:51:09 -1764.630455 0.0097 MDMin: 38 11:51:09 -1764.630655 0.0112 MDMin: 39 11:51:10 -1764.630759 0.0090 MDMin: 40 11:51:10 -1764.630847 0.0073 MDMin: 41 11:51:11 -1764.630972 0.0067 MDMin: 42 11:51:12 -1764.631129 0.0073 MDMin: 43 11:51:14 -1764.631270 0.0117 MDMin: 44 11:51:14 -1764.631344 0.0069 MDMin: 45 11:51:15 -1764.631406 0.0058 MDMin: 46 11:51:16 -1764.631491 0.0059 MDMin: 47 11:51:18 -1764.631604 0.0061 MDMin: 48 11:51:19 -1764.631705 0.0081 MDMin: 49 11:51:20 -1764.631761 0.0062 MDMin: 50 11:51:21 -1764.631802 0.0050 MDMin: 51 11:51:22 -1764.631858 0.0046 MDMin: 52 11:51:22 -1764.631938 0.0048 MDMin: 53 11:51:23 -1764.632018 0.0062 MDMin: 54 11:51:24 -1764.632069 0.0066 MDMin: 55 11:51:24 -1764.632089 0.0040 MDMin: 56 11:51:25 -1764.632126 0.0038 MDMin: 57 11:51:26 -1764.632180 0.0038 MDMin: 58 11:51:27 -1764.632242 0.0040 MDMin: 59 11:51:27 -1764.632292 0.0071 MDMin: 60 11:51:28 -1764.632307 0.0032 MDMin: 61 11:51:29 -1764.632333 0.0030 MDMin: 62 11:51:30 -1764.632369 0.0030 MDMin: 63 11:51:31 -1764.632409 0.0037 MDMin: 64 11:51:32 -1764.632438 0.0054 MDMin: 65 11:51:32 -1764.632446 0.0027 MDMin: 66 11:51:33 -1764.632463 0.0024 MDMin: 67 11:51:34 -1764.632486 0.0026 MDMin: 68 11:51:35 -1764.632508 0.0034 MDMin: 69 11:51:36 -1764.632522 0.0027 MDMin: 70 11:51:37 -1764.632530 0.0021 MDMin: 71 11:51:37 -1764.632543 0.0021 MDMin: 72 11:51:39 -1764.632560 0.0020 MDMin: 73 11:51:40 -1764.632577 0.0025 MDMin: 74 11:51:41 -1764.632590 0.0028 MDMin: 75 11:51:41 -1764.632595 0.0017 MDMin: 76 11:51:43 -1764.632603 0.0017 MDMin: 77 11:51:44 -1764.632616 0.0019 MDMin: 78 11:51:44 -1764.632630 0.0031 MDMin: 79 11:51:45 -1764.632644 0.0060 MDMin: 80 11:51:46 -1764.632649 0.0074 MDMin: 81 11:51:47 -1764.632662 0.0036 MDMin: 82 11:51:48 -1764.632670 0.0013 MDMin: 83 11:51:50 -1764.632676 0.0014 MDMin: 84 11:51:52 -1764.632683 0.0017 MDMin: 85 11:51:52 -1764.632689 0.0020 MDMin: 86 11:51:54 -1764.632692 0.0012 MDMin: 87 11:51:54 -1764.632697 0.0011 MDMin: 88 11:51:56 -1764.632700 0.0013 MDMin: 89 11:51:57 -1764.632706 0.0015 MDMin: 90 11:51:58 -1764.632710 0.0014 MDMin: 91 11:51:59 -1764.632712 0.0010 MDMin: 92 11:52:00 -1764.632715 0.0012 MDMin: 93 11:52:01 -1764.632718 0.0014 MDMin: 94 11:52:02 -1764.632723 0.0014 MDMin: 95 11:52:02 -1764.632725 0.0016 MDMin: 96 11:52:02 -1764.632727 0.0009 Optimization terminated successfully. Current function value: 1764.630130 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2760767801041766 Migration Energy: 0.5512735753152356 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:52:06 -3052.338623 2.1160 MDMin: 1 11:52:06 -3052.652804 1.4603 MDMin: 2 11:52:08 -3053.006200 0.2945 MDMin: 3 11:52:09 -3053.105146 0.1962 MDMin: 4 11:52:09 -3053.128402 0.1529 MDMin: 5 11:52:11 -3053.142907 0.0732 MDMin: 6 11:52:12 -3053.151931 0.0495 MDMin: 7 11:52:13 -3053.160686 0.0456 MDMin: 8 11:52:14 -3053.166189 0.0686 MDMin: 9 11:52:15 -3053.169199 0.0689 MDMin: 10 11:52:17 -3053.170583 0.0389 MDMin: 11 11:52:18 -3053.172286 0.0253 MDMin: 12 11:52:19 -3053.174031 0.0244 MDMin: 13 11:52:20 -3053.175927 0.0264 MDMin: 14 11:52:22 -3053.177580 0.0417 MDMin: 15 11:52:23 -3053.178425 0.0354 MDMin: 16 11:52:23 -3053.179040 0.0190 MDMin: 17 11:52:24 -3053.179858 0.0174 MDMin: 18 11:52:25 -3053.180800 0.0324 MDMin: 19 11:52:26 -3053.181567 0.0434 MDMin: 20 11:52:27 -3053.181932 0.0176 MDMin: 21 11:52:29 -3053.182362 0.0150 MDMin: 22 11:52:30 -3053.182919 0.0160 MDMin: 23 11:52:31 -3053.183525 0.0272 MDMin: 24 11:52:32 -3053.183954 0.0253 MDMin: 25 11:52:33 -3053.184189 0.0122 MDMin: 26 11:52:34 -3053.184526 0.0123 MDMin: 27 11:52:35 -3053.184988 0.0129 MDMin: 28 11:52:36 -3053.185459 0.0152 MDMin: 29 11:52:38 -3053.185749 0.0177 MDMin: 30 11:52:39 -3053.185896 0.0100 MDMin: 31 11:52:40 -3053.186154 0.0097 MDMin: 32 11:52:41 -3053.186509 0.0092 MDMin: 33 11:52:43 -3053.186951 0.0097 MDMin: 34 11:52:44 -3053.187317 0.0307 MDMin: 35 11:52:44 -3053.187419 0.0082 MDMin: 36 11:52:45 -3053.187591 0.0077 MDMin: 37 11:52:46 -3053.187834 0.0076 MDMin: 38 11:52:47 -3053.188123 0.0076 MDMin: 39 11:52:48 -3053.188408 0.0150 MDMin: 40 11:52:49 -3053.188499 0.0069 MDMin: 41 11:52:50 -3053.188577 0.0064 MDMin: 42 11:52:51 -3053.188704 0.0061 MDMin: 43 11:52:51 -3053.188878 0.0061 MDMin: 44 11:52:52 -3053.189084 0.0067 MDMin: 45 11:52:53 -3053.189242 0.0116 MDMin: 46 11:52:54 -3053.189286 0.0053 MDMin: 47 11:52:56 -3053.189380 0.0051 MDMin: 48 11:52:56 -3053.189499 0.0052 MDMin: 49 11:52:57 -3053.189637 0.0064 MDMin: 50 11:52:58 -3053.189720 0.0069 MDMin: 51 11:52:59 -3053.189753 0.0045 MDMin: 52 11:52:59 -3053.189820 0.0043 MDMin: 53 11:53:01 -3053.189909 0.0043 MDMin: 54 11:53:02 -3053.190018 0.0044 MDMin: 55 11:53:03 -3053.190103 0.0064 MDMin: 56 11:53:04 -3053.190132 0.0038 MDMin: 57 11:53:05 -3053.190181 0.0037 MDMin: 58 11:53:06 -3053.190246 0.0035 MDMin: 59 11:53:07 -3053.190332 0.0036 MDMin: 60 11:53:08 -3053.190417 0.0076 MDMin: 61 11:53:09 -3053.190463 0.0134 MDMin: 62 11:53:10 -3053.190507 0.0066 MDMin: 63 11:53:11 -3053.190548 0.0033 MDMin: 64 11:53:12 -3053.190577 0.0029 MDMin: 65 11:53:12 -3053.190603 0.0029 MDMin: 66 11:53:13 -3053.190633 0.0028 MDMin: 67 11:53:14 -3053.190659 0.0028 MDMin: 68 11:53:14 -3053.190684 0.0030 MDMin: 69 11:53:15 -3053.190705 0.0026 MDMin: 70 11:53:16 -3053.190726 0.0025 MDMin: 71 11:53:17 -3053.190749 0.0024 MDMin: 72 11:53:18 -3053.190771 0.0024 MDMin: 73 11:53:18 -3053.190790 0.0026 MDMin: 74 11:53:20 -3053.190806 0.0022 MDMin: 75 11:53:20 -3053.190825 0.0022 MDMin: 76 11:53:21 -3053.190842 0.0022 MDMin: 77 11:53:22 -3053.190861 0.0026 MDMin: 78 11:53:23 -3053.190874 0.0022 MDMin: 79 11:53:24 -3053.190889 0.0020 MDMin: 80 11:53:25 -3053.190902 0.0021 MDMin: 81 11:53:26 -3053.190918 0.0020 MDMin: 82 11:53:27 -3053.190931 0.0021 MDMin: 83 11:53:27 -3053.190943 0.0019 MDMin: 84 11:53:28 -3053.190953 0.0018 MDMin: 85 11:53:29 -3053.190965 0.0018 MDMin: 86 11:53:30 -3053.190976 0.0018 MDMin: 87 11:53:30 -3053.190987 0.0017 MDMin: 88 11:53:31 -3053.190996 0.0016 MDMin: 89 11:53:32 -3053.191005 0.0016 MDMin: 90 11:53:32 -3053.191014 0.0016 MDMin: 91 11:53:33 -3053.191024 0.0015 MDMin: 92 11:53:34 -3053.191033 0.0015 MDMin: 93 11:53:35 -3053.191039 0.0014 MDMin: 94 11:53:36 -3053.191047 0.0014 MDMin: 95 11:53:36 -3053.191055 0.0014 MDMin: 96 11:53:37 -3053.191064 0.0014 MDMin: 97 11:53:37 -3053.191070 0.0013 MDMin: 98 11:53:38 -3053.191076 0.0013 MDMin: 99 11:53:39 -3053.191082 0.0013 MDMin: 100 11:53:39 -3053.191088 0.0014 MDMin: 101 11:53:41 -3053.191095 0.0015 MDMin: 102 11:53:42 -3053.191100 0.0014 MDMin: 103 11:53:43 -3053.191106 0.0012 MDMin: 104 11:53:44 -3053.191110 0.0013 MDMin: 105 11:53:45 -3053.191116 0.0011 MDMin: 106 11:53:46 -3053.191121 0.0011 MDMin: 107 11:53:47 -3053.191126 0.0010 MDMin: 108 11:53:48 -3053.191129 0.0011 MDMin: 109 11:53:49 -3053.191133 0.0012 MDMin: 110 11:53:50 -3053.191138 0.0014 MDMin: 111 11:53:50 -3053.191142 0.0015 MDMin: 112 11:53:51 -3053.191146 0.0011 MDMin: 113 11:53:52 -3053.191148 0.0011 MDMin: 114 11:53:53 -3053.191152 0.0011 MDMin: 115 11:53:54 -3053.191155 0.0013 MDMin: 116 11:53:54 -3053.191158 0.0013 MDMin: 117 11:53:55 -3053.191161 0.0009 Optimization terminated successfully. Current function value: 3053.188542 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2757467479164006 Migration Energy: 0.551353744647713 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5510787223581701, 1.2769703629353444] [5, 0.5512735753152356, 1.2760767801041766] [6, 0.551353744647713, 1.2757467479164006] [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: [0.5510787223581701, 0.5512735753152356] Fitting Results: (array([ 0.55147801, -0.02555449]), 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: [0.5512735753152356, 0.551353744647713] Fitting Results: (array([ 0.55146387, -0.02378651]), 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: [0.5510787223581701, 0.5512735753152356, 0.551353744647713] Fitting Results: (array([ 0.55147179, -0.02510489]), array([1.08424465e-11]), 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: [1.2769703629353444, 1.2760767801041766] Fitting Results: (array([1.27513925, 0.11719119]), 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: [1.2760767801041766, 1.2757467479164006] Fitting Results: (array([1.27529341, 0.09792164]), 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: [1.2769703629353444, 1.2760767801041766, 1.2757467479164006] Fitting Results: (array([1.27520705, 0.11229098]), array([1.28799865e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5514638673571601, 7.92322755027719e-06] Vacancy Formation Energy: [1.275293406999126, 8.635672998269506e-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" 0.5514638673571601 "source-unit" "eV" "source-std-uncert-value" 7.92322755027719e-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" 3.614960163831712 "source-unit" "angstrom" } "host-b" { "source-value" 3.614960163831712 "source-unit" "angstrom" } "host-c" { "source-value" 3.614960163831712 "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" 1.275293406999126 "source-unit" "eV" "source-std-uncert-value" 8.635672998269506e-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" 3.614960163831712 "source-unit" "angstrom" } "host-b" { "source-value" 3.614960163831712 "source-unit" "angstrom" } "host-c" { "source-value" 3.614960163831712 "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" -14.15997980204394 "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" 3.614960163831712 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614960163831712 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614960163831712 "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" ] } } ]