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 Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Fe__MO_331285495617_001 bcc [2.88265025616] 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 22:48:02 -962.286072 1.7231 MDMin: 1 22:48:02 -962.607969 0.9369 MDMin: 2 22:48:02 -962.889846 0.3659 MDMin: 3 22:48:02 -962.976454 0.2846 MDMin: 4 22:48:02 -963.021589 0.1985 MDMin: 5 22:48:02 -963.053311 0.1691 MDMin: 6 22:48:03 -963.071874 0.1394 MDMin: 7 22:48:03 -963.084734 0.1148 MDMin: 8 22:48:03 -963.094314 0.0967 MDMin: 9 22:48:03 -963.101944 0.0831 MDMin: 10 22:48:03 -963.106079 0.0786 MDMin: 11 22:48:03 -963.109676 0.0747 MDMin: 12 22:48:03 -963.112604 0.0657 MDMin: 13 22:48:03 -963.115731 0.0552 MDMin: 14 22:48:03 -963.117439 0.0627 MDMin: 15 22:48:04 -963.117360 0.0601 MDMin: 16 22:48:04 -963.118443 0.0457 MDMin: 17 22:48:04 -963.118643 0.0447 MDMin: 18 22:48:04 -963.119045 0.0361 MDMin: 19 22:48:04 -963.119252 0.0350 MDMin: 20 22:48:04 -963.119490 0.0332 MDMin: 21 22:48:04 -963.119549 0.0337 MDMin: 22 22:48:05 -963.119714 0.0297 MDMin: 23 22:48:05 -963.119769 0.0276 MDMin: 24 22:48:05 -963.119842 0.0274 MDMin: 25 22:48:05 -963.119893 0.0309 MDMin: 26 22:48:05 -963.119919 0.0254 MDMin: 27 22:48:05 -963.119939 0.0240 MDMin: 28 22:48:05 -963.119968 0.0222 MDMin: 29 22:48:06 -963.119996 0.0246 MDMin: 30 22:48:06 -963.120007 0.0198 MDMin: 31 22:48:06 -963.120016 0.0193 MDMin: 32 22:48:06 -963.120032 0.0176 MDMin: 33 22:48:06 -963.120048 0.0183 MDMin: 34 22:48:06 -963.120056 0.0168 MDMin: 35 22:48:07 -963.120060 0.0150 MDMin: 36 22:48:07 -963.120070 0.0139 MDMin: 37 22:48:07 -963.120081 0.0127 MDMin: 38 22:48:07 -963.120095 0.0127 MDMin: 39 22:48:07 -963.120098 0.0109 MDMin: 40 22:48:07 -963.120099 0.0103 MDMin: 41 22:48:07 -963.120104 0.0093 MDMin: 42 22:48:07 -963.120109 0.0092 MDMin: 43 22:48:08 -963.120112 0.0086 MDMin: 44 22:48:08 -963.120113 0.0080 MDMin: 45 22:48:08 -963.120116 0.0075 MDMin: 46 22:48:08 -963.120121 0.0065 MDMin: 47 22:48:08 -963.120125 0.0066 MDMin: 48 22:48:08 -963.120127 0.0055 MDMin: 49 22:48:08 -963.120128 0.0055 MDMin: 50 22:48:08 -963.120129 0.0052 MDMin: 51 22:48:08 -963.120132 0.0045 MDMin: 52 22:48:08 -963.120135 0.0046 MDMin: 53 22:48:08 -963.120137 0.0038 MDMin: 54 22:48:09 -963.120137 0.0038 MDMin: 55 22:48:09 -963.120139 0.0037 MDMin: 56 22:48:09 -963.120141 0.0032 MDMin: 57 22:48:09 -963.120142 0.0034 MDMin: 58 22:48:09 -963.120143 0.0030 MDMin: 59 22:48:09 -963.120144 0.0028 MDMin: 60 22:48:09 -963.120146 0.0025 MDMin: 61 22:48:10 -963.120148 0.0023 MDMin: 62 22:48:10 -963.120149 0.0022 MDMin: 63 22:48:10 -963.120150 0.0021 MDMin: 64 22:48:10 -963.120151 0.0019 MDMin: 65 22:48:10 -963.120152 0.0019 MDMin: 66 22:48:10 -963.120153 0.0017 MDMin: 67 22:48:10 -963.120154 0.0017 MDMin: 68 22:48:10 -963.120155 0.0016 MDMin: 69 22:48:10 -963.120156 0.0015 MDMin: 70 22:48:10 -963.120158 0.0015 MDMin: 71 22:48:11 -963.120158 0.0015 MDMin: 72 22:48:11 -963.120159 0.0014 MDMin: 73 22:48:11 -963.120160 0.0013 MDMin: 74 22:48:11 -963.120161 0.0013 MDMin: 75 22:48:11 -963.120162 0.0013 MDMin: 76 22:48:11 -963.120163 0.0012 MDMin: 77 22:48:11 -963.120163 0.0012 MDMin: 78 22:48:11 -963.120165 0.0012 MDMin: 79 22:48:11 -963.120165 0.0011 MDMin: 80 22:48:11 -963.120166 0.0011 MDMin: 81 22:48:12 -963.120167 0.0011 MDMin: 82 22:48:12 -963.120168 0.0010 MDMin: 83 22:48:12 -963.120169 0.0010 Optimization terminated successfully. Current function value: 963.118405 Iterations: 15 Function evaluations: 30 Formation Energy: 2.69622175863 Migration Energy: 0.299792220652 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:48:14 -1668.472846 1.7281 MDMin: 1 22:48:15 -1668.796754 0.9363 MDMin: 2 22:48:15 -1669.079368 0.3646 MDMin: 3 22:48:15 -1669.165797 0.2823 MDMin: 4 22:48:15 -1669.210788 0.1970 MDMin: 5 22:48:15 -1669.242279 0.1709 MDMin: 6 22:48:16 -1669.260748 0.1379 MDMin: 7 22:48:16 -1669.273893 0.1132 MDMin: 8 22:48:16 -1669.283958 0.0956 MDMin: 9 22:48:16 -1669.291951 0.0906 MDMin: 10 22:48:16 -1669.296507 0.0748 MDMin: 11 22:48:17 -1669.300634 0.0699 MDMin: 12 22:48:17 -1669.304054 0.0603 MDMin: 13 22:48:17 -1669.307998 0.0494 MDMin: 14 22:48:17 -1669.307319 0.0470 MDMin: 15 22:48:18 -1669.311247 0.0445 MDMin: 16 22:48:18 -1669.311711 0.0403 MDMin: 17 22:48:18 -1669.312233 0.0354 MDMin: 18 22:48:18 -1669.312064 0.0304 MDMin: 19 22:48:18 -1669.312585 0.0288 MDMin: 20 22:48:18 -1669.313003 0.0280 MDMin: 21 22:48:19 -1669.313133 0.0258 MDMin: 22 22:48:19 -1669.313093 0.0291 MDMin: 23 22:48:19 -1669.313117 0.0246 MDMin: 24 22:48:19 -1669.313429 0.0229 MDMin: 25 22:48:19 -1669.313515 0.0213 MDMin: 26 22:48:20 -1669.313599 0.0204 MDMin: 27 22:48:20 -1669.313572 0.0206 MDMin: 28 22:48:20 -1669.313590 0.0197 MDMin: 29 22:48:20 -1669.313698 0.0172 MDMin: 30 22:48:21 -1669.313698 0.0172 MDMin: 31 22:48:21 -1669.313729 0.0158 MDMin: 32 22:48:21 -1669.313742 0.0145 MDMin: 33 22:48:21 -1669.313750 0.0141 MDMin: 34 22:48:21 -1669.313757 0.0135 MDMin: 35 22:48:22 -1669.313763 0.0131 MDMin: 36 22:48:22 -1669.313766 0.0120 MDMin: 37 22:48:22 -1669.313771 0.0114 MDMin: 38 22:48:22 -1669.313776 0.0105 MDMin: 39 22:48:23 -1669.313782 0.0102 MDMin: 40 22:48:23 -1669.313785 0.0093 MDMin: 41 22:48:23 -1669.313786 0.0089 MDMin: 42 22:48:23 -1669.313788 0.0084 MDMin: 43 22:48:24 -1669.313791 0.0080 MDMin: 44 22:48:24 -1669.313792 0.0075 MDMin: 45 22:48:24 -1669.313793 0.0074 MDMin: 46 22:48:24 -1669.313795 0.0070 MDMin: 47 22:48:24 -1669.313797 0.0064 MDMin: 48 22:48:25 -1669.313799 0.0055 MDMin: 49 22:48:25 -1669.313800 0.0059 MDMin: 50 22:48:25 -1669.313802 0.0052 MDMin: 51 22:48:25 -1669.313803 0.0047 MDMin: 52 22:48:26 -1669.313805 0.0047 MDMin: 53 22:48:26 -1669.313806 0.0044 MDMin: 54 22:48:26 -1669.313807 0.0043 MDMin: 55 22:48:26 -1669.313808 0.0038 MDMin: 56 22:48:26 -1669.313809 0.0039 MDMin: 57 22:48:27 -1669.313810 0.0036 MDMin: 58 22:48:27 -1669.313810 0.0035 MDMin: 59 22:48:27 -1669.313812 0.0030 MDMin: 60 22:48:27 -1669.313813 0.0033 MDMin: 61 22:48:27 -1669.313814 0.0028 MDMin: 62 22:48:28 -1669.313814 0.0027 MDMin: 63 22:48:28 -1669.313816 0.0024 MDMin: 64 22:48:28 -1669.313817 0.0025 MDMin: 65 22:48:28 -1669.313819 0.0023 MDMin: 66 22:48:29 -1669.313819 0.0020 MDMin: 67 22:48:29 -1669.313820 0.0021 MDMin: 68 22:48:29 -1669.313821 0.0019 MDMin: 69 22:48:29 -1669.313821 0.0018 MDMin: 70 22:48:29 -1669.313822 0.0018 MDMin: 71 22:48:30 -1669.313823 0.0017 MDMin: 72 22:48:30 -1669.313824 0.0017 MDMin: 73 22:48:30 -1669.313824 0.0016 MDMin: 74 22:48:30 -1669.313825 0.0015 MDMin: 75 22:48:30 -1669.313826 0.0015 MDMin: 76 22:48:31 -1669.313826 0.0015 MDMin: 77 22:48:31 -1669.313827 0.0014 MDMin: 78 22:48:31 -1669.313827 0.0014 MDMin: 79 22:48:31 -1669.313828 0.0013 MDMin: 80 22:48:31 -1669.313829 0.0013 MDMin: 81 22:48:31 -1669.313829 0.0012 MDMin: 82 22:48:32 -1669.313830 0.0012 MDMin: 83 22:48:32 -1669.313830 0.0012 MDMin: 84 22:48:32 -1669.313831 0.0012 MDMin: 85 22:48:32 -1669.313832 0.0011 MDMin: 86 22:48:33 -1669.313832 0.0011 MDMin: 87 22:48:33 -1669.313833 0.0010 MDMin: 88 22:48:33 -1669.313833 0.0010 MDMin: 89 22:48:33 -1669.313834 0.0010 Optimization terminated successfully. Current function value: 1669.312039 Iterations: 15 Function evaluations: 30 Formation Energy: 2.66715849676 Migration Energy: 0.29114182143 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:48:37 -2654.001856 1.7317 MDMin: 1 22:48:37 -2654.327019 0.9357 MDMin: 2 22:48:37 -2654.610136 0.3643 MDMin: 3 22:48:38 -2654.696552 0.2815 MDMin: 4 22:48:38 -2654.741551 0.1965 MDMin: 5 22:48:38 -2654.773012 0.1719 MDMin: 6 22:48:39 -2654.791549 0.1341 MDMin: 7 22:48:39 -2654.804785 0.1123 MDMin: 8 22:48:39 -2654.815167 0.1026 MDMin: 9 22:48:40 -2654.823525 0.0840 MDMin: 10 22:48:40 -2654.828197 0.0723 MDMin: 11 22:48:40 -2654.832699 0.0670 MDMin: 12 22:48:40 -2654.836511 0.0579 MDMin: 13 22:48:40 -2654.840770 0.0577 MDMin: 14 22:48:41 -2654.841435 0.0461 MDMin: 15 22:48:41 -2654.844058 0.0404 MDMin: 16 22:48:41 -2654.844854 0.0385 MDMin: 17 22:48:42 -2654.845481 0.0340 MDMin: 18 22:48:42 -2654.845843 0.0313 MDMin: 19 22:48:42 -2654.846094 0.0284 MDMin: 20 22:48:43 -2654.846704 0.0274 MDMin: 21 22:48:43 -2654.846985 0.0278 MDMin: 22 22:48:43 -2654.847317 0.0249 MDMin: 23 22:48:44 -2654.847588 0.0290 MDMin: 24 22:48:44 -2654.847652 0.0212 MDMin: 25 22:48:44 -2654.847675 0.0179 MDMin: 26 22:48:44 -2654.847741 0.0177 MDMin: 27 22:48:45 -2654.847792 0.0180 MDMin: 28 22:48:45 -2654.847817 0.0156 MDMin: 29 22:48:45 -2654.847839 0.0151 MDMin: 30 22:48:46 -2654.847869 0.0142 MDMin: 31 22:48:46 -2654.847897 0.0152 MDMin: 32 22:48:46 -2654.847908 0.0128 MDMin: 33 22:48:47 -2654.847919 0.0125 MDMin: 34 22:48:47 -2654.847934 0.0118 MDMin: 35 22:48:47 -2654.847949 0.0125 MDMin: 36 22:48:48 -2654.847957 0.0110 MDMin: 37 22:48:48 -2654.847962 0.0101 MDMin: 38 22:48:48 -2654.847970 0.0099 MDMin: 39 22:48:49 -2654.847981 0.0095 MDMin: 40 22:48:49 -2654.847989 0.0094 MDMin: 41 22:48:49 -2654.847991 0.0083 MDMin: 42 22:48:50 -2654.847995 0.0077 MDMin: 43 22:48:50 -2654.848001 0.0075 MDMin: 44 22:48:50 -2654.848005 0.0092 MDMin: 45 22:48:51 -2654.848006 0.0074 MDMin: 46 22:48:51 -2654.848008 0.0065 MDMin: 47 22:48:51 -2654.848011 0.0062 MDMin: 48 22:48:52 -2654.848013 0.0059 MDMin: 49 22:48:52 -2654.848014 0.0055 MDMin: 50 22:48:52 -2654.848016 0.0054 MDMin: 51 22:48:53 -2654.848018 0.0048 MDMin: 52 22:48:53 -2654.848019 0.0049 MDMin: 53 22:48:53 -2654.848020 0.0045 MDMin: 54 22:48:53 -2654.848022 0.0044 MDMin: 55 22:48:54 -2654.848024 0.0038 MDMin: 56 22:48:54 -2654.848025 0.0041 MDMin: 57 22:48:54 -2654.848026 0.0037 MDMin: 58 22:48:55 -2654.848027 0.0035 MDMin: 59 22:48:55 -2654.848029 0.0031 MDMin: 60 22:48:55 -2654.848031 0.0030 MDMin: 61 22:48:56 -2654.848031 0.0037 MDMin: 62 22:48:56 -2654.848034 0.0113 MDMin: 63 22:48:56 -2654.848035 0.0058 MDMin: 64 22:48:57 -2654.848036 0.0052 MDMin: 65 22:48:57 -2654.848037 0.0052 MDMin: 66 22:48:57 -2654.848037 0.0046 MDMin: 67 22:48:58 -2654.848038 0.0044 MDMin: 68 22:48:58 -2654.848039 0.0040 MDMin: 69 22:48:58 -2654.848040 0.0039 MDMin: 70 22:48:59 -2654.848041 0.0037 MDMin: 71 22:48:59 -2654.848041 0.0035 MDMin: 72 22:48:59 -2654.848042 0.0032 MDMin: 73 22:49:00 -2654.848043 0.0096 MDMin: 74 22:49:00 -2654.848044 0.0154 MDMin: 75 22:49:00 -2654.848045 0.0090 MDMin: 76 22:49:01 -2654.848045 0.0068 MDMin: 77 22:49:01 -2654.848046 0.0056 MDMin: 78 22:49:01 -2654.848047 0.0052 MDMin: 79 22:49:01 -2654.848047 0.0046 MDMin: 80 22:49:02 -2654.848049 0.0039 MDMin: 81 22:49:02 -2654.848050 0.0040 MDMin: 82 22:49:02 -2654.848051 0.0032 MDMin: 83 22:49:03 -2654.848052 0.0032 MDMin: 84 22:49:03 -2654.848052 0.0031 MDMin: 85 22:49:03 -2654.848053 0.0027 MDMin: 86 22:49:03 -2654.848054 0.0027 MDMin: 87 22:49:04 -2654.848054 0.0026 MDMin: 88 22:49:04 -2654.848055 0.0024 MDMin: 89 22:49:04 -2654.848056 0.0023 MDMin: 90 22:49:05 -2654.848057 0.0021 MDMin: 91 22:49:05 -2654.848057 0.0020 MDMin: 92 22:49:05 -2654.848058 0.0019 MDMin: 93 22:49:06 -2654.848058 0.0018 MDMin: 94 22:49:06 -2654.848059 0.0017 MDMin: 95 22:49:06 -2654.848060 0.0016 MDMin: 96 22:49:07 -2654.848060 0.0015 MDMin: 97 22:49:07 -2654.848061 0.0015 MDMin: 98 22:49:07 -2654.848062 0.0014 MDMin: 99 22:49:08 -2654.848062 0.0013 MDMin: 100 22:49:08 -2654.848062 0.0013 MDMin: 101 22:49:08 -2654.848063 0.0012 MDMin: 102 22:49:08 -2654.848064 0.0011 MDMin: 103 22:49:09 -2654.848064 0.0011 MDMin: 104 22:49:09 -2654.848065 0.0010 MDMin: 105 22:49:09 -2654.848065 0.0010 Optimization terminated successfully. Current function value: 2654.846324 Iterations: 15 Function evaluations: 30 Formation Energy: 2.65259386901 Migration Energy: 0.285727735621 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.29979222065230715, 2.6962217586321913] [6, 0.2911418214303012, 2.6671584967641593] [7, 0.2857277356206396, 2.652593869008797] [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: [0.29979222065230715, 0.2911418214303012] Fitting Results: (array([0.2792594 , 2.56660197]), 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: [0.2911418214303012, 0.2857277356206396] Fitting Results: (array([0.27651953, 3.15841567]), 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: [0.29979222065230715, 0.2911418214303012, 0.2857277356206396] Fitting Results: (array([0.27803112, 2.73838417]), array([2.91170095e-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: [2.6962217586321913, 2.6671584967641593] Fitting Results: (array([2.62723643, 8.62316561]), 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: [2.6671584967641593, 2.652593869008797] Fitting Results: (array([2.62782253, 8.49656804]), 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: [2.6962217586321913, 2.6671584967641593, 2.652593869008797] Fitting Results: (array([2.62749918, 8.58641889]), array([1.33237806e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.2765195266845221, 0.0015116434351336047] Vacancy Formation Energy: [2.627822533613851, 0.0003234601591745895] FIRE Uncertainty: 8.33650847198e-06 [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" 0.2765195266845221 "source-unit" "eV" "source-std-uncert-value" 0.0015116434351336047 } "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" 2.88265025616 "source-unit" "angstrom" } "host-b" { "source-value" 2.88265025616 "source-unit" "angstrom" } "host-c" { "source-value" 2.88265025616 "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" 2.627822533613851 "source-unit" "eV" "source-std-uncert-value" 0.0003234601591745895 } "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" 2.88265025616 "source-unit" "angstrom" } "host-b" { "source-value" 2.88265025616 "source-unit" "angstrom" } "host-c" { "source-value" 2.88265025616 "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" -7.759955170560277 "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" 2.88265025616 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.88265025616 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.88265025616 "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" ] } } ]