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_1959LowCutoff_Fe__MO_331285495617_004 bcc [2.882650256156921] 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 17:06:35 -962.286326 1.7225 MDMin: 1 17:06:35 -962.608251 0.9364 MDMin: 2 17:06:36 -962.890064 0.3657 MDMin: 3 17:06:37 -962.976616 0.2845 MDMin: 4 17:06:37 -963.021728 0.1984 MDMin: 5 17:06:38 -963.053403 0.1692 MDMin: 6 17:06:39 -963.071950 0.1393 MDMin: 7 17:06:40 -963.084777 0.1147 MDMin: 8 17:06:42 -963.094361 0.0966 MDMin: 9 17:06:43 -963.101974 0.0830 MDMin: 10 17:06:45 -963.106103 0.0785 MDMin: 11 17:06:47 -963.109694 0.0746 MDMin: 12 17:06:48 -963.112613 0.0656 MDMin: 13 17:06:50 -963.115738 0.0551 MDMin: 14 17:06:51 -963.117446 0.0629 MDMin: 15 17:06:53 -963.117435 0.0602 MDMin: 16 17:06:54 -963.118444 0.0457 MDMin: 17 17:06:55 -963.118661 0.0447 MDMin: 18 17:06:57 -963.119043 0.0364 MDMin: 19 17:06:59 -963.119246 0.0347 MDMin: 20 17:07:00 -963.119476 0.0342 MDMin: 21 17:07:01 -963.119539 0.0348 MDMin: 22 17:07:02 -963.119690 0.0292 MDMin: 23 17:07:03 -963.119764 0.0274 MDMin: 24 17:07:05 -963.119850 0.0257 MDMin: 25 17:07:06 -963.119877 0.0333 MDMin: 26 17:07:07 -963.119935 0.0248 MDMin: 27 17:07:09 -963.119957 0.0234 MDMin: 28 17:07:10 -963.119987 0.0210 MDMin: 29 17:07:12 -963.120008 0.0238 MDMin: 30 17:07:12 -963.120019 0.0189 MDMin: 31 17:07:13 -963.120030 0.0186 MDMin: 32 17:07:15 -963.120044 0.0170 MDMin: 33 17:07:15 -963.120058 0.0169 MDMin: 34 17:07:17 -963.120063 0.0147 MDMin: 35 17:07:18 -963.120069 0.0145 MDMin: 36 17:07:20 -963.120078 0.0132 MDMin: 37 17:07:21 -963.120086 0.0131 MDMin: 38 17:07:23 -963.120090 0.0115 MDMin: 39 17:07:25 -963.120094 0.0113 MDMin: 40 17:07:26 -963.120099 0.0100 MDMin: 41 17:07:29 -963.120104 0.0101 MDMin: 42 17:07:30 -963.120106 0.0091 MDMin: 43 17:07:32 -963.120109 0.0089 MDMin: 44 17:07:33 -963.120113 0.0080 MDMin: 45 17:07:33 -963.120116 0.0078 MDMin: 46 17:07:35 -963.120118 0.0073 MDMin: 47 17:07:36 -963.120120 0.0069 MDMin: 48 17:07:37 -963.120123 0.0064 MDMin: 49 17:07:38 -963.120126 0.0060 MDMin: 50 17:07:40 -963.120127 0.0058 MDMin: 51 17:07:41 -963.120128 0.0055 MDMin: 52 17:07:42 -963.120131 0.0051 MDMin: 53 17:07:43 -963.120133 0.0049 MDMin: 54 17:07:45 -963.120134 0.0046 MDMin: 55 17:07:46 -963.120135 0.0043 MDMin: 56 17:07:47 -963.120137 0.0041 MDMin: 57 17:07:49 -963.120139 0.0039 MDMin: 58 17:07:50 -963.120139 0.0036 MDMin: 59 17:07:51 -963.120141 0.0034 MDMin: 60 17:07:52 -963.120142 0.0032 MDMin: 61 17:07:53 -963.120144 0.0031 MDMin: 62 17:07:54 -963.120144 0.0029 MDMin: 63 17:07:55 -963.120145 0.0027 MDMin: 64 17:07:56 -963.120146 0.0026 MDMin: 65 17:07:57 -963.120148 0.0024 MDMin: 66 17:07:59 -963.120149 0.0024 MDMin: 67 17:08:00 -963.120150 0.0021 MDMin: 68 17:08:02 -963.120151 0.0021 MDMin: 69 17:08:03 -963.120152 0.0018 MDMin: 70 17:08:04 -963.120153 0.0020 MDMin: 71 17:08:05 -963.120154 0.0017 MDMin: 72 17:08:06 -963.120155 0.0016 MDMin: 73 17:08:08 -963.120156 0.0016 MDMin: 74 17:08:09 -963.120158 0.0016 MDMin: 75 17:08:11 -963.120159 0.0014 MDMin: 76 17:08:13 -963.120159 0.0014 MDMin: 77 17:08:14 -963.120160 0.0013 MDMin: 78 17:08:15 -963.120162 0.0013 MDMin: 79 17:08:16 -963.120164 0.0014 MDMin: 80 17:08:17 -963.120165 0.0026 MDMin: 81 17:08:18 -963.120166 0.0011 MDMin: 82 17:08:20 -963.120167 0.0011 MDMin: 83 17:08:21 -963.120168 0.0014 MDMin: 84 17:08:23 -963.120169 0.0027 MDMin: 85 17:08:24 -963.120170 0.0019 MDMin: 86 17:08:25 -963.120171 0.0010 Optimization terminated successfully. Current function value: 963.118405 Iterations: 15 Function evaluations: 30 Formation Energy: 2.696226847808248 Migration Energy: 0.2997864921329665 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:08:31 -1668.473198 1.7278 MDMin: 1 17:08:32 -1668.797124 0.9360 MDMin: 2 17:08:34 -1669.079648 0.3644 MDMin: 3 17:08:36 -1669.166006 0.2820 MDMin: 4 17:08:38 -1669.210985 0.1969 MDMin: 5 17:08:40 -1669.242408 0.1710 MDMin: 6 17:08:42 -1669.260868 0.1378 MDMin: 7 17:08:45 -1669.273959 0.1131 MDMin: 8 17:08:47 -1669.284037 0.0955 MDMin: 9 17:08:49 -1669.291998 0.0905 MDMin: 10 17:08:51 -1669.296550 0.0747 MDMin: 11 17:08:52 -1669.300707 0.0698 MDMin: 12 17:08:53 -1669.304153 0.0602 MDMin: 13 17:08:55 -1669.308051 0.0493 MDMin: 14 17:08:56 -1669.307199 0.0469 MDMin: 15 17:08:58 -1669.311266 0.0445 MDMin: 16 17:09:00 -1669.311736 0.0400 MDMin: 17 17:09:01 -1669.312260 0.0351 MDMin: 18 17:09:02 -1669.311936 0.0305 MDMin: 19 17:09:04 -1669.312698 0.0287 MDMin: 20 17:09:05 -1669.313032 0.0278 MDMin: 21 17:09:07 -1669.313179 0.0256 MDMin: 22 17:09:09 -1669.313259 0.0287 MDMin: 23 17:09:11 -1669.312824 0.0283 MDMin: 24 17:09:12 -1669.313495 0.0237 MDMin: 25 17:09:14 -1669.313559 0.0203 MDMin: 26 17:09:15 -1669.313613 0.0212 MDMin: 27 17:09:15 -1669.313405 0.0199 MDMin: 28 17:09:16 -1669.313688 0.0167 MDMin: 29 17:09:17 -1669.313708 0.0167 MDMin: 30 17:09:19 -1669.313721 0.0151 MDMin: 31 17:09:20 -1669.313663 0.0171 MDMin: 32 17:09:22 -1669.313744 0.0140 MDMin: 33 17:09:23 -1669.313752 0.0124 MDMin: 34 17:09:24 -1669.313744 0.0134 MDMin: 35 17:09:26 -1669.313758 0.0111 MDMin: 36 17:09:28 -1669.313766 0.0106 MDMin: 37 17:09:30 -1669.313770 0.0100 MDMin: 38 17:09:30 -1669.313774 0.0093 MDMin: 39 17:09:32 -1669.313768 0.0083 MDMin: 40 17:09:33 -1669.313781 0.0083 MDMin: 41 17:09:33 -1669.313784 0.0079 MDMin: 42 17:09:34 -1669.313786 0.0070 MDMin: 43 17:09:35 -1669.313783 0.0070 MDMin: 44 17:09:37 -1669.313791 0.0066 MDMin: 45 17:09:38 -1669.313792 0.0060 MDMin: 46 17:09:40 -1669.313792 0.0059 MDMin: 47 17:09:43 -1669.313795 0.0054 MDMin: 48 17:09:45 -1669.313797 0.0053 MDMin: 49 17:09:47 -1669.313798 0.0050 MDMin: 50 17:09:48 -1669.313800 0.0046 MDMin: 51 17:09:50 -1669.313800 0.0043 MDMin: 52 17:09:53 -1669.313802 0.0042 MDMin: 53 17:09:54 -1669.313803 0.0040 MDMin: 54 17:09:56 -1669.313805 0.0035 MDMin: 55 17:09:58 -1669.313806 0.0034 MDMin: 56 17:10:00 -1669.313808 0.0030 MDMin: 57 17:10:02 -1669.313809 0.0030 MDMin: 58 17:10:03 -1669.313810 0.0028 MDMin: 59 17:10:05 -1669.313811 0.0026 MDMin: 60 17:10:05 -1669.313812 0.0022 MDMin: 61 17:10:07 -1669.313814 0.0022 MDMin: 62 17:10:08 -1669.313815 0.0022 MDMin: 63 17:10:10 -1669.313815 0.0020 MDMin: 64 17:10:12 -1669.313817 0.0019 MDMin: 65 17:10:15 -1669.313818 0.0019 MDMin: 66 17:10:16 -1669.313818 0.0018 MDMin: 67 17:10:18 -1669.313819 0.0018 MDMin: 68 17:10:19 -1669.313820 0.0017 MDMin: 69 17:10:20 -1669.313821 0.0016 MDMin: 70 17:10:22 -1669.313822 0.0015 MDMin: 71 17:10:23 -1669.313823 0.0015 MDMin: 72 17:10:25 -1669.313823 0.0014 MDMin: 73 17:10:26 -1669.313825 0.0014 MDMin: 74 17:10:26 -1669.313826 0.0013 MDMin: 75 17:10:28 -1669.313826 0.0013 MDMin: 76 17:10:31 -1669.313827 0.0012 MDMin: 77 17:10:32 -1669.313827 0.0012 MDMin: 78 17:10:34 -1669.313828 0.0011 MDMin: 79 17:10:37 -1669.313829 0.0011 MDMin: 80 17:10:39 -1669.313829 0.0011 MDMin: 81 17:10:42 -1669.313830 0.0011 MDMin: 82 17:10:44 -1669.313831 0.0010 MDMin: 83 17:10:45 -1669.313831 0.0010 MDMin: 84 17:10:47 -1669.313832 0.0010 Optimization terminated successfully. Current function value: 1669.312037 Iterations: 15 Function evaluations: 30 Formation Energy: 2.66716683345453 Migration Energy: 0.2911356287270337 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:10:52 -2654.001875 1.7311 MDMin: 1 17:10:54 -2654.327025 0.9359 MDMin: 2 17:10:56 -2654.610131 0.3642 MDMin: 3 17:10:58 -2654.696534 0.2813 MDMin: 4 17:11:00 -2654.741534 0.1965 MDMin: 5 17:11:00 -2654.772992 0.1719 MDMin: 6 17:11:02 -2654.791528 0.1341 MDMin: 7 17:11:02 -2654.804760 0.1123 MDMin: 8 17:11:05 -2654.815146 0.1026 MDMin: 9 17:11:06 -2654.823507 0.0840 MDMin: 10 17:11:08 -2654.828180 0.0724 MDMin: 11 17:11:09 -2654.832683 0.0670 MDMin: 12 17:11:11 -2654.836497 0.0580 MDMin: 13 17:11:12 -2654.840761 0.0578 MDMin: 14 17:11:13 -2654.841435 0.0461 MDMin: 15 17:11:15 -2654.844047 0.0404 MDMin: 16 17:11:15 -2654.844848 0.0385 MDMin: 17 17:11:16 -2654.845476 0.0339 MDMin: 18 17:11:17 -2654.845838 0.0313 MDMin: 19 17:11:19 -2654.846098 0.0284 MDMin: 20 17:11:21 -2654.846698 0.0274 MDMin: 21 17:11:23 -2654.846980 0.0278 MDMin: 22 17:11:24 -2654.847315 0.0249 MDMin: 23 17:11:26 -2654.847584 0.0288 MDMin: 24 17:11:30 -2654.847647 0.0212 MDMin: 25 17:11:32 -2654.847670 0.0179 MDMin: 26 17:11:34 -2654.847737 0.0176 MDMin: 27 17:11:35 -2654.847792 0.0180 MDMin: 28 17:11:37 -2654.847816 0.0158 MDMin: 29 17:11:39 -2654.847837 0.0151 MDMin: 30 17:11:41 -2654.847868 0.0140 MDMin: 31 17:11:42 -2654.847895 0.0151 MDMin: 32 17:11:44 -2654.847909 0.0131 MDMin: 33 17:11:45 -2654.847918 0.0123 MDMin: 34 17:11:47 -2654.847934 0.0117 MDMin: 35 17:11:48 -2654.847951 0.0119 MDMin: 36 17:11:50 -2654.847962 0.0116 MDMin: 37 17:11:52 -2654.847965 0.0101 MDMin: 38 17:11:54 -2654.847974 0.0096 MDMin: 39 17:11:56 -2654.847983 0.0094 MDMin: 40 17:11:58 -2654.847987 0.0091 MDMin: 41 17:12:00 -2654.847989 0.0083 MDMin: 42 17:12:01 -2654.847994 0.0079 MDMin: 43 17:12:04 -2654.848000 0.0071 MDMin: 44 17:12:06 -2654.848007 0.0112 MDMin: 45 17:12:08 -2654.848009 0.0064 MDMin: 46 17:12:09 -2654.848010 0.0061 MDMin: 47 17:12:10 -2654.848012 0.0059 MDMin: 48 17:12:11 -2654.848015 0.0054 MDMin: 49 17:12:13 -2654.848016 0.0055 MDMin: 50 17:12:16 -2654.848017 0.0051 MDMin: 51 17:12:18 -2654.848019 0.0049 MDMin: 52 17:12:21 -2654.848021 0.0043 MDMin: 53 17:12:23 -2654.848024 0.0044 MDMin: 54 17:12:25 -2654.848025 0.0038 MDMin: 55 17:12:26 -2654.848026 0.0038 MDMin: 56 17:12:28 -2654.848027 0.0034 MDMin: 57 17:12:29 -2654.848029 0.0034 MDMin: 58 17:12:30 -2654.848030 0.0028 MDMin: 59 17:12:32 -2654.848030 0.0030 MDMin: 60 17:12:33 -2654.848032 0.0028 MDMin: 61 17:12:33 -2654.848033 0.0025 MDMin: 62 17:12:34 -2654.848035 0.0112 MDMin: 63 17:12:35 -2654.848036 0.0064 MDMin: 64 17:12:36 -2654.848037 0.0053 MDMin: 65 17:12:38 -2654.848038 0.0049 MDMin: 66 17:12:40 -2654.848039 0.0045 MDMin: 67 17:12:43 -2654.848039 0.0044 MDMin: 68 17:12:45 -2654.848040 0.0042 MDMin: 69 17:12:46 -2654.848041 0.0039 MDMin: 70 17:12:47 -2654.848042 0.0036 MDMin: 71 17:12:49 -2654.848042 0.0035 MDMin: 72 17:12:51 -2654.848043 0.0033 MDMin: 73 17:12:53 -2654.848044 0.0096 MDMin: 74 17:12:54 -2654.848044 0.0145 MDMin: 75 17:12:56 -2654.848045 0.0084 MDMin: 76 17:12:56 -2654.848046 0.0069 MDMin: 77 17:12:58 -2654.848047 0.0058 MDMin: 78 17:12:59 -2654.848047 0.0053 MDMin: 79 17:13:00 -2654.848048 0.0047 MDMin: 80 17:13:00 -2654.848049 0.0041 MDMin: 81 17:13:02 -2654.848050 0.0038 MDMin: 82 17:13:04 -2654.848050 0.0037 MDMin: 83 17:13:06 -2654.848051 0.0035 MDMin: 84 17:13:07 -2654.848052 0.0032 MDMin: 85 17:13:08 -2654.848053 0.0029 MDMin: 86 17:13:09 -2654.848053 0.0029 MDMin: 87 17:13:11 -2654.848054 0.0027 MDMin: 88 17:13:12 -2654.848055 0.0025 MDMin: 89 17:13:14 -2654.848056 0.0024 MDMin: 90 17:13:15 -2654.848056 0.0023 MDMin: 91 17:13:16 -2654.848056 0.0022 MDMin: 92 17:13:19 -2654.848057 0.0020 MDMin: 93 17:13:19 -2654.848058 0.0019 MDMin: 94 17:13:21 -2654.848059 0.0018 MDMin: 95 17:13:23 -2654.848059 0.0017 MDMin: 96 17:13:25 -2654.848060 0.0016 MDMin: 97 17:13:26 -2654.848061 0.0015 MDMin: 98 17:13:27 -2654.848061 0.0014 MDMin: 99 17:13:28 -2654.848062 0.0014 MDMin: 100 17:13:30 -2654.848062 0.0013 MDMin: 101 17:13:31 -2654.848063 0.0013 MDMin: 102 17:13:34 -2654.848063 0.0012 MDMin: 103 17:13:35 -2654.848064 0.0011 MDMin: 104 17:13:37 -2654.848064 0.0011 MDMin: 105 17:13:39 -2654.848065 0.0010 MDMin: 106 17:13:40 -2654.848065 0.0010 Optimization terminated successfully. Current function value: 2654.846324 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6526007641177785 Migration Energy: 0.2857208146915582 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.2997864921329665, 2.696226847808248] [6, 0.2911356287270337, 2.66716683345453] [7, 0.2857208146915582, 2.6526007641177785] [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: [0.2997864921329665, 0.2911356287270337] Fitting Results: (array([0.27925257, 2.56673969]), 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: [0.2911356287270337, 0.2857208146915582] Fitting Results: (array([0.27651137, 3.15884049]), 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: [0.2997864921329665, 0.2911356287270337, 0.2857208146915582] Fitting Results: (array([0.2780237 , 2.73860523]), array([2.91452668e-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: [2.696226847808248, 2.66716683345453] Fitting Results: (array([2.62724923, 8.62220206]), 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: [2.66716683345453, 2.6526007641177785] Fitting Results: (array([2.62782698, 8.49740902]), 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: [2.696226847808248, 2.66716683345453, 2.6526007641177785] Fitting Results: (array([2.62750823, 8.58597913]), array([1.2946653e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.27651136719815106, 0.001512330778719484] Vacancy Formation Energy: [2.627826976899365, 0.00031874363885409096] 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" 0.27651136719815106 "source-unit" "eV" "source-std-uncert-value" 0.001512330778719484 } "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" 2.882650256156921 "source-unit" "angstrom" } "host-b" { "source-value" 2.882650256156921 "source-unit" "angstrom" } "host-c" { "source-value" 2.882650256156921 "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" 2.627826976899365 "source-unit" "eV" "source-std-uncert-value" 0.00031874363885409096 } "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" 2.882650256156921 "source-unit" "angstrom" } "host-b" { "source-value" 2.882650256156921 "source-unit" "angstrom" } "host-c" { "source-value" 2.882650256156921 "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" -7.759955170560294 "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" 2.882650256156921 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.882650256156921 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.882650256156921 "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" ] } } ]