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: Fe Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004 bcc [2.868830233812332] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:06:33 -1024.449014 1.7952 MDMin: 1 17:06:34 -1024.794002 0.9443 MDMin: 2 17:06:34 -1025.085150 0.3731 MDMin: 3 17:06:35 -1025.173982 0.2767 MDMin: 4 17:06:36 -1025.221080 0.2059 MDMin: 5 17:06:36 -1025.254155 0.1877 MDMin: 6 17:06:37 -1025.273471 0.1363 MDMin: 7 17:06:37 -1025.286474 0.1161 MDMin: 8 17:06:38 -1025.296998 0.0988 MDMin: 9 17:06:38 -1025.304463 0.0894 MDMin: 10 17:06:38 -1025.309012 0.0723 MDMin: 11 17:06:38 -1025.312337 0.0686 MDMin: 12 17:06:38 -1025.315379 0.0608 MDMin: 13 17:06:39 -1025.318493 0.0509 MDMin: 14 17:06:39 -1025.317855 0.0807 MDMin: 15 17:06:40 -1025.320701 0.0406 MDMin: 16 17:06:40 -1025.321139 0.0397 MDMin: 17 17:06:41 -1025.321284 0.0361 MDMin: 18 17:06:41 -1025.321787 0.0374 MDMin: 19 17:06:42 -1025.322014 0.0345 MDMin: 20 17:06:43 -1025.322253 0.0341 MDMin: 21 17:06:44 -1025.322155 0.0256 MDMin: 22 17:06:45 -1025.322405 0.0295 MDMin: 23 17:06:46 -1025.322552 0.0278 MDMin: 24 17:06:47 -1025.322602 0.0256 MDMin: 25 17:06:48 -1025.322601 0.0253 MDMin: 26 17:06:48 -1025.322650 0.0229 MDMin: 27 17:06:49 -1025.322721 0.0230 MDMin: 28 17:06:50 -1025.322751 0.0215 MDMin: 29 17:06:50 -1025.322756 0.0203 MDMin: 30 17:06:51 -1025.322693 0.0181 MDMin: 31 17:06:52 -1025.322825 0.0181 MDMin: 32 17:06:52 -1025.322843 0.0171 MDMin: 33 17:06:53 -1025.322859 0.0151 MDMin: 34 17:06:54 -1025.322816 0.0144 MDMin: 35 17:06:55 -1025.322888 0.0131 MDMin: 36 17:06:56 -1025.322896 0.0127 MDMin: 37 17:06:57 -1025.322902 0.0116 MDMin: 38 17:06:58 -1025.322898 0.0109 MDMin: 39 17:06:58 -1025.322904 0.0099 MDMin: 40 17:06:59 -1025.322920 0.0098 MDMin: 41 17:07:00 -1025.322923 0.0093 MDMin: 42 17:07:01 -1025.322923 0.0084 MDMin: 43 17:07:02 -1025.322924 0.0083 MDMin: 44 17:07:03 -1025.322935 0.0079 MDMin: 45 17:07:04 -1025.322938 0.0074 MDMin: 46 17:07:04 -1025.322943 0.0067 MDMin: 47 17:07:05 -1025.322942 0.0060 MDMin: 48 17:07:06 -1025.322949 0.0057 MDMin: 49 17:07:07 -1025.322951 0.0056 MDMin: 50 17:07:08 -1025.322953 0.0053 MDMin: 51 17:07:09 -1025.322955 0.0049 MDMin: 52 17:07:10 -1025.322957 0.0046 MDMin: 53 17:07:11 -1025.322958 0.0045 MDMin: 54 17:07:12 -1025.322960 0.0042 MDMin: 55 17:07:12 -1025.322962 0.0038 MDMin: 56 17:07:13 -1025.322964 0.0057 MDMin: 57 17:07:14 -1025.322966 0.0045 MDMin: 58 17:07:15 -1025.322966 0.0042 MDMin: 59 17:07:16 -1025.322968 0.0035 MDMin: 60 17:07:17 -1025.322969 0.0030 MDMin: 61 17:07:18 -1025.322971 0.0032 MDMin: 62 17:07:19 -1025.322972 0.0026 MDMin: 63 17:07:20 -1025.322973 0.0025 MDMin: 64 17:07:21 -1025.322974 0.0023 MDMin: 65 17:07:22 -1025.322975 0.0025 MDMin: 66 17:07:23 -1025.322976 0.0021 MDMin: 67 17:07:24 -1025.322977 0.0020 MDMin: 68 17:07:24 -1025.322978 0.0019 MDMin: 69 17:07:25 -1025.322979 0.0018 MDMin: 70 17:07:26 -1025.322980 0.0017 MDMin: 71 17:07:27 -1025.322980 0.0017 MDMin: 72 17:07:27 -1025.322981 0.0016 MDMin: 73 17:07:28 -1025.322982 0.0015 MDMin: 74 17:07:29 -1025.322984 0.0019 MDMin: 75 17:07:31 -1025.322984 0.0014 MDMin: 76 17:07:32 -1025.322985 0.0014 MDMin: 77 17:07:33 -1025.322986 0.0013 MDMin: 78 17:07:34 -1025.322987 0.0014 MDMin: 79 17:07:36 -1025.322987 0.0012 MDMin: 80 17:07:36 -1025.322988 0.0012 MDMin: 81 17:07:37 -1025.322989 0.0012 MDMin: 82 17:07:38 -1025.322990 0.0011 MDMin: 83 17:07:39 -1025.322990 0.0011 MDMin: 84 17:07:41 -1025.322991 0.0011 MDMin: 85 17:07:42 -1025.322991 0.0011 MDMin: 86 17:07:42 -1025.322992 0.0010 MDMin: 87 17:07:44 -1025.322993 0.0011 MDMin: 88 17:07:45 -1025.322993 0.0010 Optimization terminated successfully. Current function value: 1025.321313 Iterations: 15 Function evaluations: 30 Formation Energy: 2.852869989380906 Migration Energy: 0.3005832347989781 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:07:48 -1776.220924 1.8016 MDMin: 1 17:07:48 -1776.568240 0.9439 MDMin: 2 17:07:49 -1776.860167 0.3710 MDMin: 3 17:07:50 -1776.948762 0.2736 MDMin: 4 17:07:52 -1776.995729 0.2039 MDMin: 5 17:07:53 -1777.028339 0.1899 MDMin: 6 17:07:54 -1777.047589 0.1342 MDMin: 7 17:07:55 -1777.060565 0.1133 MDMin: 8 17:07:57 -1777.071480 0.0968 MDMin: 9 17:07:58 -1777.079326 0.0859 MDMin: 10 17:07:59 -1777.084418 0.0717 MDMin: 11 17:07:59 -1777.088085 0.0675 MDMin: 12 17:08:01 -1777.091682 0.0606 MDMin: 13 17:08:02 -1777.095767 0.0491 MDMin: 14 17:08:03 -1777.097575 0.0559 MDMin: 15 17:08:04 -1777.098005 0.0500 MDMin: 16 17:08:05 -1777.099308 0.0342 MDMin: 17 17:08:07 -1777.099560 0.0336 MDMin: 18 17:08:08 -1777.100009 0.0297 MDMin: 19 17:08:10 -1777.100212 0.0288 MDMin: 20 17:08:12 -1777.100383 0.0274 MDMin: 21 17:08:14 -1777.100462 0.0257 MDMin: 22 17:08:15 -1777.100643 0.0249 MDMin: 23 17:08:17 -1777.100720 0.0222 MDMin: 24 17:08:18 -1777.100787 0.0260 MDMin: 25 17:08:19 -1777.100828 0.0208 MDMin: 26 17:08:20 -1777.100883 0.0222 MDMin: 27 17:08:22 -1777.100908 0.0197 MDMin: 28 17:08:23 -1777.100937 0.0221 MDMin: 29 17:08:24 -1777.100961 0.0187 MDMin: 30 17:08:26 -1777.100977 0.0187 MDMin: 31 17:08:28 -1777.100986 0.0180 MDMin: 32 17:08:29 -1777.100999 0.0169 MDMin: 33 17:08:30 -1777.101015 0.0164 MDMin: 34 17:08:32 -1777.101022 0.0167 MDMin: 35 17:08:33 -1777.101025 0.0148 MDMin: 36 17:08:34 -1777.101033 0.0141 MDMin: 37 17:08:35 -1777.101041 0.0154 MDMin: 38 17:08:37 -1777.101048 0.0132 MDMin: 39 17:08:38 -1777.101049 0.0118 MDMin: 40 17:08:39 -1777.101053 0.0117 MDMin: 41 17:08:41 -1777.101057 0.0100 MDMin: 42 17:08:43 -1777.101061 0.0104 MDMin: 43 17:08:46 -1777.101062 0.0099 MDMin: 44 17:08:47 -1777.101064 0.0089 MDMin: 45 17:08:49 -1777.101066 0.0089 MDMin: 46 17:08:50 -1777.101067 0.0084 MDMin: 47 17:08:52 -1777.101069 0.0081 MDMin: 48 17:08:53 -1777.101070 0.0076 MDMin: 49 17:08:55 -1777.101072 0.0073 MDMin: 50 17:08:57 -1777.101073 0.0071 MDMin: 51 17:09:00 -1777.101074 0.0068 MDMin: 52 17:09:01 -1777.101075 0.0064 MDMin: 53 17:09:03 -1777.101077 0.0061 MDMin: 54 17:09:04 -1777.101078 0.0059 MDMin: 55 17:09:06 -1777.101078 0.0057 MDMin: 56 17:09:08 -1777.101080 0.0054 MDMin: 57 17:09:10 -1777.101081 0.0051 MDMin: 58 17:09:13 -1777.101082 0.0049 MDMin: 59 17:09:14 -1777.101083 0.0048 MDMin: 60 17:09:15 -1777.101084 0.0045 MDMin: 61 17:09:16 -1777.101085 0.0043 MDMin: 62 17:09:17 -1777.101086 0.0041 MDMin: 63 17:09:18 -1777.101086 0.0040 MDMin: 64 17:09:19 -1777.101087 0.0038 MDMin: 65 17:09:20 -1777.101089 0.0036 MDMin: 66 17:09:21 -1777.101089 0.0034 MDMin: 67 17:09:23 -1777.101090 0.0033 MDMin: 68 17:09:25 -1777.101091 0.0031 MDMin: 69 17:09:27 -1777.101092 0.0030 MDMin: 70 17:09:28 -1777.101093 0.0027 MDMin: 71 17:09:29 -1777.101093 0.0027 MDMin: 72 17:09:30 -1777.101094 0.0026 MDMin: 73 17:09:32 -1777.101096 0.0024 MDMin: 74 17:09:34 -1777.101097 0.0022 MDMin: 75 17:09:35 -1777.101098 0.0021 MDMin: 76 17:09:37 -1777.101099 0.0021 MDMin: 77 17:09:38 -1777.101100 0.0020 MDMin: 78 17:09:39 -1777.101101 0.0019 MDMin: 79 17:09:40 -1777.101103 0.0018 MDMin: 80 17:09:41 -1777.101103 0.0018 MDMin: 81 17:09:41 -1777.101104 0.0017 MDMin: 82 17:09:43 -1777.101105 0.0016 MDMin: 83 17:09:44 -1777.101106 0.0016 MDMin: 84 17:09:45 -1777.101106 0.0015 MDMin: 85 17:09:46 -1777.101107 0.0015 MDMin: 86 17:09:48 -1777.101108 0.0014 MDMin: 87 17:09:50 -1777.101109 0.0014 MDMin: 88 17:09:52 -1777.101109 0.0013 MDMin: 89 17:09:53 -1777.101110 0.0013 MDMin: 90 17:09:54 -1777.101110 0.0013 MDMin: 91 17:09:55 -1777.101111 0.0015 MDMin: 92 17:09:56 -1777.101113 0.0017 MDMin: 93 17:09:58 -1777.101113 0.0014 MDMin: 94 17:09:59 -1777.101114 0.0014 MDMin: 95 17:10:01 -1777.101114 0.0013 MDMin: 96 17:10:01 -1777.101115 0.0012 MDMin: 97 17:10:02 -1777.101116 0.0012 MDMin: 98 17:10:03 -1777.101116 0.0011 MDMin: 99 17:10:05 -1777.101117 0.0011 MDMin: 100 17:10:06 -1777.101118 0.0010 MDMin: 101 17:10:07 -1777.101118 0.0010 MDMin: 102 17:10:08 -1777.101119 0.0010 Optimization terminated successfully. Current function value: 1777.099439 Iterations: 15 Function evaluations: 30 Formation Energy: 2.8195564832108175 Migration Energy: 0.2923461899542872 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:10:16 -2825.364586 1.8049 MDMin: 1 17:10:17 -2825.713234 0.9435 MDMin: 2 17:10:19 -2826.005889 0.3713 MDMin: 3 17:10:22 -2826.094619 0.2733 MDMin: 4 17:10:23 -2826.141629 0.2030 MDMin: 5 17:10:25 -2826.174219 0.1907 MDMin: 6 17:10:26 -2826.193423 0.1331 MDMin: 7 17:10:28 -2826.206380 0.1126 MDMin: 8 17:10:31 -2826.217453 0.0961 MDMin: 9 17:10:32 -2826.225668 0.0879 MDMin: 10 17:10:33 -2826.230780 0.0710 MDMin: 11 17:10:34 -2826.234743 0.0663 MDMin: 12 17:10:35 -2826.238583 0.0595 MDMin: 13 17:10:37 -2826.243026 0.0484 MDMin: 14 17:10:38 -2826.244985 0.0637 MDMin: 15 17:10:40 -2826.246406 0.0364 MDMin: 16 17:10:41 -2826.247229 0.0341 MDMin: 17 17:10:42 -2826.247781 0.0332 MDMin: 18 17:10:43 -2826.248134 0.0289 MDMin: 19 17:10:44 -2826.248550 0.0289 MDMin: 20 17:10:45 -2826.248805 0.0262 MDMin: 21 17:10:46 -2826.249033 0.0252 MDMin: 22 17:10:47 -2826.249158 0.0228 MDMin: 23 17:10:48 -2826.249365 0.0219 MDMin: 24 17:10:48 -2826.249474 0.0202 MDMin: 25 17:10:49 -2826.249573 0.0196 MDMin: 26 17:10:51 -2826.249624 0.0190 MDMin: 27 17:10:52 -2826.249717 0.0175 MDMin: 28 17:10:53 -2826.249772 0.0162 MDMin: 29 17:10:55 -2826.249817 0.0157 MDMin: 30 17:10:56 -2826.249847 0.0162 MDMin: 31 17:10:58 -2826.249878 0.0145 MDMin: 32 17:10:59 -2826.249908 0.0150 MDMin: 33 17:11:00 -2826.249933 0.0134 MDMin: 34 17:11:01 -2826.249962 0.0128 MDMin: 35 17:11:02 -2826.249987 0.0175 MDMin: 36 17:11:04 -2826.249994 0.0120 MDMin: 37 17:11:06 -2826.249997 0.0121 MDMin: 38 17:11:08 -2826.250004 0.0112 MDMin: 39 17:11:09 -2826.250015 0.0094 MDMin: 40 17:11:11 -2826.250025 0.0109 MDMin: 41 17:11:12 -2826.250028 0.0086 MDMin: 42 17:11:13 -2826.250029 0.0083 MDMin: 43 17:11:15 -2826.250033 0.0079 MDMin: 44 17:11:17 -2826.250038 0.0073 MDMin: 45 17:11:19 -2826.250043 0.0067 MDMin: 46 17:11:21 -2826.250024 0.0121 MDMin: 47 17:11:22 -2826.250049 0.0087 MDMin: 48 17:11:23 -2826.250047 0.0062 MDMin: 49 17:11:24 -2826.250055 0.0059 MDMin: 50 17:11:26 -2826.250056 0.0058 MDMin: 51 17:11:27 -2826.250058 0.0053 MDMin: 52 17:11:29 -2826.250059 0.0051 MDMin: 53 17:11:30 -2826.250060 0.0046 MDMin: 54 17:11:32 -2826.250061 0.0045 MDMin: 55 17:11:33 -2826.250062 0.0043 MDMin: 56 17:11:34 -2826.250064 0.0038 MDMin: 57 17:11:36 -2826.250066 0.0035 MDMin: 58 17:11:38 -2826.250067 0.0030 MDMin: 59 17:11:39 -2826.250068 0.0031 MDMin: 60 17:11:42 -2826.250069 0.0030 MDMin: 61 17:11:44 -2826.250070 0.0027 MDMin: 62 17:11:46 -2826.250071 0.0027 MDMin: 63 17:11:47 -2826.250072 0.0028 MDMin: 64 17:11:48 -2826.250073 0.0027 MDMin: 65 17:11:49 -2826.250074 0.0027 MDMin: 66 17:11:50 -2826.250075 0.0028 MDMin: 67 17:11:50 -2826.250075 0.0028 MDMin: 68 17:11:50 -2826.250076 0.0027 MDMin: 69 17:11:51 -2826.250077 0.0025 MDMin: 70 17:11:52 -2826.250078 0.0024 MDMin: 71 17:11:53 -2826.250079 0.0024 MDMin: 72 17:11:55 -2826.250079 0.0023 MDMin: 73 17:11:57 -2826.250081 0.0021 MDMin: 74 17:11:58 -2826.250082 0.0020 MDMin: 75 17:11:59 -2826.250082 0.0020 MDMin: 76 17:12:01 -2826.250083 0.0019 MDMin: 77 17:12:03 -2826.250084 0.0018 MDMin: 78 17:12:04 -2826.250085 0.0017 MDMin: 79 17:12:05 -2826.250085 0.0016 MDMin: 80 17:12:07 -2826.250086 0.0016 MDMin: 81 17:12:08 -2826.250087 0.0015 MDMin: 82 17:12:10 -2826.250088 0.0014 MDMin: 83 17:12:12 -2826.250088 0.0014 MDMin: 84 17:12:13 -2826.250089 0.0014 MDMin: 85 17:12:14 -2826.250089 0.0013 MDMin: 86 17:12:16 -2826.250090 0.0012 MDMin: 87 17:12:17 -2826.250091 0.0012 MDMin: 88 17:12:19 -2826.250091 0.0012 MDMin: 89 17:12:20 -2826.250092 0.0011 MDMin: 90 17:12:22 -2826.250093 0.0011 MDMin: 91 17:12:23 -2826.250093 0.0010 MDMin: 92 17:12:24 -2826.250094 0.0010 MDMin: 93 17:12:25 -2826.250094 0.0010 Optimization terminated successfully. Current function value: 2826.248420 Iterations: 15 Function evaluations: 30 Formation Energy: 2.8024040294476436 Migration Energy: 0.2873874772012641 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.3005832347989781, 2.852869989380906] [6, 0.2923461899542872, 2.8195564832108175] [7, 0.2873874772012641, 2.8024040294476436] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.3005832347989781, 0.2923461899542872] Fitting Results: (array([0.28103157, 2.44395836]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.2923461899542872, 0.2873874772012641] Fitting Results: (array([0.27895376, 2.89276465]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.3005832347989781, 0.2923461899542872, 0.2873874772012641] Fitting Results: (array([0.28010009, 2.57423067]), array([1.67453647e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.852869989380906, 2.8195564832108175] Fitting Results: (array([2.77379617, 9.88422711]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.8195564832108175, 2.8024040294476436] Fitting Results: (array([ 2.77323135, 10.0062283 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.852869989380906, 2.8195564832108175, 2.8024040294476436] Fitting Results: (array([2.77354296, 9.91963966]), array([1.23738522e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.27895376102289426, 0.0011463311076526095] Vacancy Formation Energy: [2.7732313521811434, 0.0003116127621689557] 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" 0.27895376102289426 "source-unit" "eV" "source-std-uncert-value" 0.0011463311076526095 } "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" [ "bcc" ] } "host-a" { "source-value" 2.868830233812332 "source-unit" "angstrom" } "host-b" { "source-value" 2.868830233812332 "source-unit" "angstrom" } "host-c" { "source-value" 2.868830233812332 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 2.7732313521811434 "source-unit" "eV" "source-std-uncert-value" 0.0003116127621689557 } "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" [ "bcc" ] } "host-a" { "source-value" 2.868830233812332 "source-unit" "angstrom" } "host-b" { "source-value" 2.868830233812332 "source-unit" "angstrom" } "host-c" { "source-value" 2.868830233812332 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.260841493125264 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.868830233812332 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.868830233812332 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.868830233812332 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } ]