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_MedCutoff_Fe__MO_984358344196_001 bcc [2.86883023381] 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 22:48:19 -1024.448870 1.7957 MDMin: 1 22:48:19 -1024.793875 0.9446 MDMin: 2 22:48:20 -1025.085071 0.3732 MDMin: 3 22:48:20 -1025.173929 0.2767 MDMin: 4 22:48:20 -1025.221036 0.2060 MDMin: 5 22:48:20 -1025.254126 0.1877 MDMin: 6 22:48:20 -1025.273447 0.1364 MDMin: 7 22:48:21 -1025.286460 0.1162 MDMin: 8 22:48:21 -1025.296984 0.0989 MDMin: 9 22:48:21 -1025.304453 0.0894 MDMin: 10 22:48:21 -1025.309005 0.0723 MDMin: 11 22:48:21 -1025.312332 0.0686 MDMin: 12 22:48:21 -1025.315376 0.0608 MDMin: 13 22:48:22 -1025.318496 0.0509 MDMin: 14 22:48:22 -1025.317874 0.0806 MDMin: 15 22:48:22 -1025.320713 0.0406 MDMin: 16 22:48:22 -1025.321162 0.0395 MDMin: 17 22:48:22 -1025.321280 0.0361 MDMin: 18 22:48:22 -1025.321802 0.0374 MDMin: 19 22:48:22 -1025.322023 0.0344 MDMin: 20 22:48:23 -1025.322249 0.0342 MDMin: 21 22:48:23 -1025.322091 0.0257 MDMin: 22 22:48:23 -1025.322472 0.0293 MDMin: 23 22:48:23 -1025.322549 0.0279 MDMin: 24 22:48:23 -1025.322604 0.0261 MDMin: 25 22:48:23 -1025.322644 0.0250 MDMin: 26 22:48:24 -1025.322538 0.0216 MDMin: 27 22:48:24 -1025.322744 0.0222 MDMin: 28 22:48:24 -1025.322773 0.0211 MDMin: 29 22:48:24 -1025.322811 0.0188 MDMin: 30 22:48:24 -1025.322852 0.0176 MDMin: 31 22:48:24 -1025.322826 0.0186 MDMin: 32 22:48:24 -1025.322875 0.0152 MDMin: 33 22:48:25 -1025.322875 0.0157 MDMin: 34 22:48:25 -1025.322892 0.0137 MDMin: 35 22:48:25 -1025.322899 0.0128 MDMin: 36 22:48:25 -1025.322905 0.0121 MDMin: 37 22:48:25 -1025.322910 0.0112 MDMin: 38 22:48:25 -1025.322917 0.0109 MDMin: 39 22:48:26 -1025.322920 0.0101 MDMin: 40 22:48:26 -1025.322925 0.0098 MDMin: 41 22:48:26 -1025.322927 0.0091 MDMin: 42 22:48:26 -1025.322932 0.0086 MDMin: 43 22:48:26 -1025.322935 0.0083 MDMin: 44 22:48:27 -1025.322938 0.0082 MDMin: 45 22:48:27 -1025.322940 0.0073 MDMin: 46 22:48:27 -1025.322943 0.0068 MDMin: 47 22:48:27 -1025.322947 0.0064 MDMin: 48 22:48:27 -1025.322952 0.0067 MDMin: 49 22:48:28 -1025.322953 0.0056 MDMin: 50 22:48:28 -1025.322954 0.0053 MDMin: 51 22:48:28 -1025.322956 0.0050 MDMin: 52 22:48:28 -1025.322959 0.0045 MDMin: 53 22:48:28 -1025.322962 0.0041 MDMin: 54 22:48:28 -1025.322964 0.0038 MDMin: 55 22:48:28 -1025.322964 0.0037 MDMin: 56 22:48:29 -1025.322966 0.0057 MDMin: 57 22:48:29 -1025.322967 0.0039 MDMin: 58 22:48:29 -1025.322968 0.0036 MDMin: 59 22:48:29 -1025.322969 0.0034 MDMin: 60 22:48:29 -1025.322970 0.0031 MDMin: 61 22:48:29 -1025.322971 0.0028 MDMin: 62 22:48:29 -1025.322972 0.0027 MDMin: 63 22:48:30 -1025.322973 0.0026 MDMin: 64 22:48:30 -1025.322974 0.0025 MDMin: 65 22:48:30 -1025.322975 0.0023 MDMin: 66 22:48:30 -1025.322977 0.0025 MDMin: 67 22:48:30 -1025.322977 0.0021 MDMin: 68 22:48:30 -1025.322978 0.0020 MDMin: 69 22:48:31 -1025.322979 0.0019 MDMin: 70 22:48:31 -1025.322981 0.0020 MDMin: 71 22:48:31 -1025.322981 0.0017 MDMin: 72 22:48:31 -1025.322982 0.0016 MDMin: 73 22:48:31 -1025.322983 0.0016 MDMin: 74 22:48:31 -1025.322984 0.0015 MDMin: 75 22:48:32 -1025.322985 0.0015 MDMin: 76 22:48:32 -1025.322985 0.0014 MDMin: 77 22:48:32 -1025.322986 0.0014 MDMin: 78 22:48:32 -1025.322987 0.0013 MDMin: 79 22:48:32 -1025.322988 0.0020 MDMin: 80 22:48:32 -1025.322988 0.0040 MDMin: 81 22:48:33 -1025.322991 0.0011 MDMin: 82 22:48:33 -1025.322992 0.0011 MDMin: 83 22:48:33 -1025.322993 0.0010 MDMin: 84 22:48:33 -1025.322993 0.0019 MDMin: 85 22:48:33 -1025.322993 0.0027 MDMin: 86 22:48:33 -1025.322995 0.0009 Optimization terminated successfully. Current function value: 1025.321313 Iterations: 15 Function evaluations: 30 Formation Energy: 2.85286807287 Migration Energy: 0.300584384213 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:48:36 -1776.220477 1.8023 MDMin: 1 22:48:37 -1776.567758 0.9443 MDMin: 2 22:48:37 -1776.859802 0.3713 MDMin: 3 22:48:37 -1776.948482 0.2738 MDMin: 4 22:48:37 -1776.995460 0.2041 MDMin: 5 22:48:38 -1777.028162 0.1897 MDMin: 6 22:48:38 -1777.047422 0.1343 MDMin: 7 22:48:38 -1777.060470 0.1134 MDMin: 8 22:48:38 -1777.071373 0.0969 MDMin: 9 22:48:39 -1777.079261 0.0859 MDMin: 10 22:48:39 -1777.084361 0.0718 MDMin: 11 22:48:39 -1777.088029 0.0677 MDMin: 12 22:48:39 -1777.091656 0.0607 MDMin: 13 22:48:40 -1777.095742 0.0492 MDMin: 14 22:48:40 -1777.097602 0.0545 MDMin: 15 22:48:40 -1777.097908 0.0510 MDMin: 16 22:48:40 -1777.099311 0.0342 MDMin: 17 22:48:41 -1777.099539 0.0337 MDMin: 18 22:48:41 -1777.100022 0.0298 MDMin: 19 22:48:41 -1777.100224 0.0286 MDMin: 20 22:48:41 -1777.100398 0.0275 MDMin: 21 22:48:42 -1777.100442 0.0259 MDMin: 22 22:48:42 -1777.100659 0.0244 MDMin: 23 22:48:42 -1777.100734 0.0220 MDMin: 24 22:48:42 -1777.100799 0.0263 MDMin: 25 22:48:43 -1777.100835 0.0211 MDMin: 26 22:48:43 -1777.100890 0.0214 MDMin: 27 22:48:43 -1777.100921 0.0196 MDMin: 28 22:48:43 -1777.100952 0.0214 MDMin: 29 22:48:44 -1777.100972 0.0200 MDMin: 30 22:48:44 -1777.100982 0.0182 MDMin: 31 22:48:44 -1777.100997 0.0176 MDMin: 32 22:48:45 -1777.101015 0.0153 MDMin: 33 22:48:45 -1777.101027 0.0170 MDMin: 34 22:48:45 -1777.101034 0.0137 MDMin: 35 22:48:45 -1777.101037 0.0137 MDMin: 36 22:48:46 -1777.101042 0.0153 MDMin: 37 22:48:46 -1777.101049 0.0120 MDMin: 38 22:48:46 -1777.101056 0.0141 MDMin: 39 22:48:46 -1777.101059 0.0134 MDMin: 40 22:48:47 -1777.101061 0.0101 MDMin: 41 22:48:47 -1777.101063 0.0118 MDMin: 42 22:48:47 -1777.101065 0.0091 MDMin: 43 22:48:47 -1777.101066 0.0087 MDMin: 44 22:48:48 -1777.101068 0.0081 MDMin: 45 22:48:48 -1777.101071 0.0082 MDMin: 46 22:48:48 -1777.101071 0.0072 MDMin: 47 22:48:48 -1777.101072 0.0073 MDMin: 48 22:48:49 -1777.101074 0.0066 MDMin: 49 22:48:49 -1777.101076 0.0068 MDMin: 50 22:48:49 -1777.101077 0.0060 MDMin: 51 22:48:50 -1777.101077 0.0060 MDMin: 52 22:48:50 -1777.101078 0.0056 MDMin: 53 22:48:50 -1777.101080 0.0055 MDMin: 54 22:48:51 -1777.101082 0.0053 MDMin: 55 22:48:51 -1777.101083 0.0047 MDMin: 56 22:48:51 -1777.101084 0.0045 MDMin: 57 22:48:51 -1777.101086 0.0040 MDMin: 58 22:48:52 -1777.101087 0.0038 MDMin: 59 22:48:52 -1777.101088 0.0035 MDMin: 60 22:48:52 -1777.101090 0.0032 MDMin: 61 22:48:52 -1777.101091 0.0033 MDMin: 62 22:48:52 -1777.101092 0.0029 MDMin: 63 22:48:53 -1777.101093 0.0029 MDMin: 64 22:48:53 -1777.101094 0.0027 MDMin: 65 22:48:53 -1777.101095 0.0027 MDMin: 66 22:48:53 -1777.101096 0.0025 MDMin: 67 22:48:53 -1777.101096 0.0024 MDMin: 68 22:48:54 -1777.101097 0.0023 MDMin: 69 22:48:54 -1777.101098 0.0021 MDMin: 70 22:48:55 -1777.101100 0.0021 MDMin: 71 22:48:55 -1777.101100 0.0020 MDMin: 72 22:48:55 -1777.101101 0.0020 MDMin: 73 22:48:55 -1777.101102 0.0018 MDMin: 74 22:48:56 -1777.101103 0.0018 MDMin: 75 22:48:56 -1777.101104 0.0017 MDMin: 76 22:48:56 -1777.101104 0.0017 MDMin: 77 22:48:56 -1777.101105 0.0016 MDMin: 78 22:48:56 -1777.101106 0.0016 MDMin: 79 22:48:57 -1777.101107 0.0015 MDMin: 80 22:48:57 -1777.101107 0.0015 MDMin: 81 22:48:57 -1777.101108 0.0014 MDMin: 82 22:48:57 -1777.101109 0.0014 MDMin: 83 22:48:58 -1777.101110 0.0013 MDMin: 84 22:48:58 -1777.101110 0.0013 MDMin: 85 22:48:58 -1777.101111 0.0015 MDMin: 86 22:48:58 -1777.101112 0.0018 MDMin: 87 22:48:58 -1777.101113 0.0017 MDMin: 88 22:48:59 -1777.101113 0.0014 MDMin: 89 22:48:59 -1777.101114 0.0014 MDMin: 90 22:48:59 -1777.101114 0.0013 MDMin: 91 22:48:59 -1777.101116 0.0012 MDMin: 92 22:49:00 -1777.101116 0.0011 MDMin: 93 22:49:00 -1777.101117 0.0011 MDMin: 94 22:49:00 -1777.101117 0.0011 MDMin: 95 22:49:01 -1777.101118 0.0010 Optimization terminated successfully. Current function value: 1777.099439 Iterations: 15 Function evaluations: 30 Formation Energy: 2.81954527242 Migration Energy: 0.292357162917 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:49:05 -2825.364529 1.8055 MDMin: 1 22:49:05 -2825.713205 0.9432 MDMin: 2 22:49:06 -2826.005869 0.3713 MDMin: 3 22:49:06 -2826.094613 0.2734 MDMin: 4 22:49:06 -2826.141627 0.2030 MDMin: 5 22:49:07 -2826.174229 0.1907 MDMin: 6 22:49:07 -2826.193435 0.1331 MDMin: 7 22:49:07 -2826.206399 0.1126 MDMin: 8 22:49:08 -2826.217470 0.0961 MDMin: 9 22:49:08 -2826.225687 0.0879 MDMin: 10 22:49:09 -2826.230797 0.0710 MDMin: 11 22:49:09 -2826.234758 0.0663 MDMin: 12 22:49:09 -2826.238598 0.0595 MDMin: 13 22:49:10 -2826.243042 0.0484 MDMin: 14 22:49:10 -2826.244981 0.0639 MDMin: 15 22:49:10 -2826.246421 0.0362 MDMin: 16 22:49:11 -2826.247237 0.0341 MDMin: 17 22:49:11 -2826.247789 0.0332 MDMin: 18 22:49:11 -2826.248141 0.0289 MDMin: 19 22:49:11 -2826.248553 0.0289 MDMin: 20 22:49:12 -2826.248808 0.0262 MDMin: 21 22:49:12 -2826.249033 0.0252 MDMin: 22 22:49:12 -2826.249163 0.0228 MDMin: 23 22:49:13 -2826.249365 0.0219 MDMin: 24 22:49:13 -2826.249478 0.0202 MDMin: 25 22:49:13 -2826.249575 0.0196 MDMin: 26 22:49:14 -2826.249627 0.0190 MDMin: 27 22:49:14 -2826.249717 0.0176 MDMin: 28 22:49:14 -2826.249774 0.0161 MDMin: 29 22:49:15 -2826.249821 0.0156 MDMin: 30 22:49:15 -2826.249857 0.0160 MDMin: 31 22:49:15 -2826.249872 0.0148 MDMin: 32 22:49:16 -2826.249912 0.0146 MDMin: 33 22:49:16 -2826.249936 0.0132 MDMin: 34 22:49:16 -2826.249957 0.0118 MDMin: 35 22:49:16 -2826.249936 0.0152 MDMin: 36 22:49:17 -2826.249985 0.0135 MDMin: 37 22:49:17 -2826.249996 0.0109 MDMin: 38 22:49:18 -2826.249993 0.0112 MDMin: 39 22:49:18 -2826.250010 0.0098 MDMin: 40 22:49:19 -2826.250016 0.0097 MDMin: 41 22:49:19 -2826.250022 0.0089 MDMin: 42 22:49:20 -2826.250023 0.0085 MDMin: 43 22:49:20 -2826.250026 0.0077 MDMin: 44 22:49:20 -2826.250033 0.0078 MDMin: 45 22:49:21 -2826.250036 0.0075 MDMin: 46 22:49:21 -2826.250040 0.0068 MDMin: 47 22:49:22 -2826.250036 0.0068 MDMin: 48 22:49:22 -2826.250046 0.0063 MDMin: 49 22:49:23 -2826.250048 0.0060 MDMin: 50 22:49:23 -2826.250050 0.0086 MDMin: 51 22:49:24 -2826.250047 0.0053 MDMin: 52 22:49:24 -2826.250055 0.0054 MDMin: 53 22:49:24 -2826.250056 0.0055 MDMin: 54 22:49:25 -2826.250058 0.0046 MDMin: 55 22:49:25 -2826.250060 0.0047 MDMin: 56 22:49:25 -2826.250061 0.0042 MDMin: 57 22:49:26 -2826.250062 0.0040 MDMin: 58 22:49:26 -2826.250063 0.0037 MDMin: 59 22:49:27 -2826.250065 0.0035 MDMin: 60 22:49:27 -2826.250067 0.0029 MDMin: 61 22:49:27 -2826.250068 0.0030 MDMin: 62 22:49:28 -2826.250069 0.0028 MDMin: 63 22:49:28 -2826.250070 0.0027 MDMin: 64 22:49:29 -2826.250071 0.0031 MDMin: 65 22:49:29 -2826.250072 0.0027 MDMin: 66 22:49:30 -2826.250073 0.0026 MDMin: 67 22:49:30 -2826.250073 0.0029 MDMin: 68 22:49:31 -2826.250075 0.0025 MDMin: 69 22:49:31 -2826.250076 0.0028 MDMin: 70 22:49:31 -2826.250077 0.0024 MDMin: 71 22:49:32 -2826.250078 0.0023 MDMin: 72 22:49:32 -2826.250079 0.0022 MDMin: 73 22:49:33 -2826.250080 0.0020 MDMin: 74 22:49:33 -2826.250081 0.0019 MDMin: 75 22:49:34 -2826.250082 0.0018 MDMin: 76 22:49:34 -2826.250082 0.0018 MDMin: 77 22:49:34 -2826.250083 0.0017 MDMin: 78 22:49:35 -2826.250084 0.0016 MDMin: 79 22:49:35 -2826.250085 0.0015 MDMin: 80 22:49:36 -2826.250085 0.0015 MDMin: 81 22:49:36 -2826.250086 0.0015 MDMin: 82 22:49:37 -2826.250087 0.0014 MDMin: 83 22:49:37 -2826.250089 0.0018 MDMin: 84 22:49:38 -2826.250089 0.0012 MDMin: 85 22:49:38 -2826.250090 0.0012 MDMin: 86 22:49:38 -2826.250090 0.0012 MDMin: 87 22:49:39 -2826.250092 0.0011 MDMin: 88 22:49:39 -2826.250092 0.0010 MDMin: 89 22:49:40 -2826.250093 0.0010 MDMin: 90 22:49:40 -2826.250093 0.0010 Optimization terminated successfully. Current function value: 2826.248419 Iterations: 15 Function evaluations: 30 Formation Energy: 2.80239329025 Migration Energy: 0.287399294555 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.30058438421269784, 2.8528680728727522] [6, 0.29235716291668723, 2.8195452724150982] [7, 0.2873992945546888, 2.802393290251075] [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: [0.30058438421269784, 0.29235716291668723] Fitting Results: (array([0.28105603, 2.44104368]), 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: [0.29235716291668723, 0.2873992945546888] Fitting Results: (array([0.27896701, 2.89227206]), 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: [0.30058438421269784, 0.29235716291668723, 0.2873992945546888] Fitting Results: (array([0.28011953, 2.57201903]), array([1.69265928e-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: [2.8528680728727522, 2.8195452724150982] Fitting Results: (array([2.77377219, 9.88698475]), 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: [2.8195452724150982, 2.802393290251075] Fitting Results: (array([ 2.77322142, 10.00595319]), 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: [2.8528680728727522, 2.8195452724150982, 2.802393290251075] Fitting Results: (array([2.77352528, 9.921517 ]), array([1.17663086e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.27896701450593564, 0.0011526265503116716] Vacancy Formation Energy: [2.773221415074469, 0.0003040732625168377] FIRE Uncertainty: 1.12102909497e-05 [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" 0.27896701450593564 "source-unit" "eV" "source-std-uncert-value" 0.0011526265503116716 } "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" 2.86883023381 "source-unit" "angstrom" } "host-b" { "source-value" 2.86883023381 "source-unit" "angstrom" } "host-c" { "source-value" 2.86883023381 "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" 2.773221415074469 "source-unit" "eV" "source-std-uncert-value" 0.0003040732625168377 } "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" 2.86883023381 "source-unit" "angstrom" } "host-b" { "source-value" 2.86883023381 "source-unit" "angstrom" } "host-c" { "source-value" 2.86883023381 "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" -8.260841493125268 "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" 2.86883023381 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86883023381 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86883023381 "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" ] } } ]