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_1959HighCutoff_Fe__MO_147603128437_004 bcc [2.863848514854908] 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 17:06:40 -1036.082363 1.8193 MDMin: 1 17:06:41 -1036.435535 0.9452 MDMin: 2 17:06:42 -1036.730055 0.3747 MDMin: 3 17:06:43 -1036.819288 0.2732 MDMin: 4 17:06:44 -1036.866497 0.2056 MDMin: 5 17:06:45 -1036.899211 0.1928 MDMin: 6 17:06:46 -1036.918458 0.1354 MDMin: 7 17:06:48 -1036.931211 0.1159 MDMin: 8 17:06:49 -1036.941850 0.0977 MDMin: 9 17:06:51 -1036.949111 0.0927 MDMin: 10 17:06:52 -1036.953877 0.0725 MDMin: 11 17:06:54 -1036.957016 0.0689 MDMin: 12 17:06:55 -1036.960048 0.0609 MDMin: 13 17:06:57 -1036.963307 0.0493 MDMin: 14 17:06:58 -1036.963580 0.0742 MDMin: 15 17:07:00 -1036.965669 0.0401 MDMin: 16 17:07:01 -1036.965914 0.0372 MDMin: 17 17:07:02 -1036.966267 0.0358 MDMin: 18 17:07:04 -1036.966677 0.0346 MDMin: 19 17:07:05 -1036.966939 0.0280 MDMin: 20 17:07:07 -1036.966184 0.0513 MDMin: 21 17:07:09 -1036.967119 0.0305 MDMin: 22 17:07:11 -1036.966926 0.0311 MDMin: 23 17:07:13 -1036.967275 0.0242 MDMin: 24 17:07:15 -1036.967261 0.0266 MDMin: 25 17:07:17 -1036.967373 0.0228 MDMin: 26 17:07:19 -1036.967399 0.0227 MDMin: 27 17:07:20 -1036.967423 0.0202 MDMin: 28 17:07:21 -1036.967418 0.0210 MDMin: 29 17:07:23 -1036.967473 0.0188 MDMin: 30 17:07:26 -1036.967491 0.0184 MDMin: 31 17:07:27 -1036.967504 0.0166 MDMin: 32 17:07:29 -1036.967502 0.0165 MDMin: 33 17:07:30 -1036.967534 0.0152 MDMin: 34 17:07:32 -1036.967543 0.0147 MDMin: 35 17:07:32 -1036.967552 0.0135 MDMin: 36 17:07:33 -1036.967554 0.0135 MDMin: 37 17:07:34 -1036.967569 0.0122 MDMin: 38 17:07:36 -1036.967575 0.0118 MDMin: 39 17:07:37 -1036.967581 0.0109 MDMin: 40 17:07:39 -1036.967586 0.0114 MDMin: 41 17:07:41 -1036.967590 0.0097 MDMin: 42 17:07:42 -1036.967593 0.0094 MDMin: 43 17:07:43 -1036.967599 0.0088 MDMin: 44 17:07:45 -1036.967602 0.0093 MDMin: 45 17:07:46 -1036.967604 0.0079 MDMin: 46 17:07:47 -1036.967607 0.0075 MDMin: 47 17:07:49 -1036.967611 0.0070 MDMin: 48 17:07:50 -1036.967615 0.0084 MDMin: 49 17:07:51 -1036.967616 0.0061 MDMin: 50 17:07:52 -1036.967618 0.0059 MDMin: 51 17:07:52 -1036.967620 0.0056 MDMin: 52 17:07:53 -1036.967622 0.0057 MDMin: 53 17:07:54 -1036.967624 0.0053 MDMin: 54 17:07:56 -1036.967625 0.0047 MDMin: 55 17:07:57 -1036.967626 0.0045 MDMin: 56 17:07:58 -1036.967629 0.0041 MDMin: 57 17:08:00 -1036.967632 0.0042 MDMin: 58 17:08:01 -1036.967633 0.0037 MDMin: 59 17:08:03 -1036.967634 0.0034 MDMin: 60 17:08:05 -1036.967635 0.0032 MDMin: 61 17:08:06 -1036.967636 0.0030 MDMin: 62 17:08:07 -1036.967637 0.0029 MDMin: 63 17:08:09 -1036.967638 0.0027 MDMin: 64 17:08:10 -1036.967639 0.0026 MDMin: 65 17:08:12 -1036.967640 0.0024 MDMin: 66 17:08:13 -1036.967641 0.0025 MDMin: 67 17:08:14 -1036.967642 0.0022 MDMin: 68 17:08:16 -1036.967643 0.0021 MDMin: 69 17:08:17 -1036.967644 0.0019 MDMin: 70 17:08:19 -1036.967646 0.0019 MDMin: 71 17:08:20 -1036.967647 0.0020 MDMin: 72 17:08:22 -1036.967648 0.0016 MDMin: 73 17:08:23 -1036.967648 0.0016 MDMin: 74 17:08:25 -1036.967650 0.0016 MDMin: 75 17:08:27 -1036.967650 0.0015 MDMin: 76 17:08:29 -1036.967651 0.0014 MDMin: 77 17:08:31 -1036.967651 0.0014 MDMin: 78 17:08:33 -1036.967652 0.0013 MDMin: 79 17:08:35 -1036.967653 0.0013 MDMin: 80 17:08:37 -1036.967654 0.0013 MDMin: 81 17:08:38 -1036.967654 0.0012 MDMin: 82 17:08:41 -1036.967656 0.0012 MDMin: 83 17:08:43 -1036.967657 0.0013 MDMin: 84 17:08:45 -1036.967657 0.0011 MDMin: 85 17:08:47 -1036.967658 0.0011 MDMin: 86 17:08:49 -1036.967658 0.0011 MDMin: 87 17:08:51 -1036.967659 0.0010 MDMin: 88 17:08:53 -1036.967660 0.0010 MDMin: 89 17:08:54 -1036.967660 0.0010 Optimization terminated successfully. Current function value: 1036.965958 Iterations: 15 Function evaluations: 30 Formation Energy: 2.8664599912228823 Migration Energy: 0.30133294743063743 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:08:59 -1796.377794 1.8257 MDMin: 1 17:09:01 -1796.733314 0.9445 MDMin: 2 17:09:02 -1797.028536 0.3725 MDMin: 3 17:09:03 -1797.117395 0.2694 MDMin: 4 17:09:06 -1797.164440 0.2032 MDMin: 5 17:09:09 -1797.196709 0.1955 MDMin: 6 17:09:11 -1797.215846 0.1330 MDMin: 7 17:09:13 -1797.228506 0.1135 MDMin: 8 17:09:15 -1797.239548 0.0959 MDMin: 9 17:09:16 -1797.247192 0.0892 MDMin: 10 17:09:16 -1797.252529 0.0717 MDMin: 11 17:09:18 -1797.256014 0.0677 MDMin: 12 17:09:21 -1797.259613 0.0595 MDMin: 13 17:09:23 -1797.263690 0.0489 MDMin: 14 17:09:25 -1797.265350 0.0386 MDMin: 15 17:09:27 -1797.264861 0.0361 MDMin: 16 17:09:28 -1797.267273 0.0335 MDMin: 17 17:09:29 -1797.267237 0.0317 MDMin: 18 17:09:30 -1797.267994 0.0296 MDMin: 19 17:09:32 -1797.268187 0.0279 MDMin: 20 17:09:33 -1797.268273 0.0249 MDMin: 21 17:09:34 -1797.267981 0.0236 MDMin: 22 17:09:36 -1797.268622 0.0230 MDMin: 23 17:09:39 -1797.268696 0.0222 MDMin: 24 17:09:41 -1797.268784 0.0204 MDMin: 25 17:09:42 -1797.268720 0.0206 MDMin: 26 17:09:45 -1797.268710 0.0185 MDMin: 27 17:09:47 -1797.268878 0.0177 MDMin: 28 17:09:49 -1797.268873 0.0171 MDMin: 29 17:09:51 -1797.268883 0.0165 MDMin: 30 17:09:52 -1797.268923 0.0157 MDMin: 31 17:09:54 -1797.268930 0.0154 MDMin: 32 17:09:56 -1797.268930 0.0139 MDMin: 33 17:09:58 -1797.268930 0.0145 MDMin: 34 17:09:59 -1797.268950 0.0133 MDMin: 35 17:10:01 -1797.268955 0.0128 MDMin: 36 17:10:03 -1797.268961 0.0115 MDMin: 37 17:10:04 -1797.268967 0.0127 MDMin: 38 17:10:06 -1797.268968 0.0104 MDMin: 39 17:10:07 -1797.268971 0.0100 MDMin: 40 17:10:09 -1797.268973 0.0096 MDMin: 41 17:10:10 -1797.268976 0.0092 MDMin: 42 17:10:12 -1797.268977 0.0088 MDMin: 43 17:10:14 -1797.268979 0.0085 MDMin: 44 17:10:16 -1797.268980 0.0082 MDMin: 45 17:10:18 -1797.268983 0.0077 MDMin: 46 17:10:20 -1797.268984 0.0075 MDMin: 47 17:10:21 -1797.268985 0.0072 MDMin: 48 17:10:24 -1797.268986 0.0069 MDMin: 49 17:10:26 -1797.268989 0.0064 MDMin: 50 17:10:27 -1797.268991 0.0060 MDMin: 51 17:10:29 -1797.268992 0.0057 MDMin: 52 17:10:32 -1797.268993 0.0055 MDMin: 53 17:10:33 -1797.268994 0.0052 MDMin: 54 17:10:34 -1797.268996 0.0048 MDMin: 55 17:10:35 -1797.268998 0.0042 MDMin: 56 17:10:36 -1797.268999 0.0059 MDMin: 57 17:10:38 -1797.269001 0.0039 MDMin: 58 17:10:39 -1797.269002 0.0035 MDMin: 59 17:10:41 -1797.269003 0.0035 MDMin: 60 17:10:44 -1797.269004 0.0033 MDMin: 61 17:10:47 -1797.269005 0.0032 MDMin: 62 17:10:48 -1797.269006 0.0028 MDMin: 63 17:10:49 -1797.269007 0.0029 MDMin: 64 17:10:51 -1797.269008 0.0027 MDMin: 65 17:10:53 -1797.269009 0.0025 MDMin: 66 17:10:54 -1797.269010 0.0023 MDMin: 67 17:10:56 -1797.269012 0.0022 MDMin: 68 17:10:59 -1797.269011 0.0049 MDMin: 69 17:11:01 -1797.269015 0.0019 MDMin: 70 17:11:03 -1797.269016 0.0024 MDMin: 71 17:11:05 -1797.269016 0.0026 MDMin: 72 17:11:07 -1797.269018 0.0017 MDMin: 73 17:11:08 -1797.269018 0.0017 MDMin: 74 17:11:11 -1797.269019 0.0016 MDMin: 75 17:11:13 -1797.269020 0.0015 MDMin: 76 17:11:15 -1797.269021 0.0015 MDMin: 77 17:11:16 -1797.269021 0.0015 MDMin: 78 17:11:17 -1797.269022 0.0014 MDMin: 79 17:11:20 -1797.269023 0.0014 MDMin: 80 17:11:21 -1797.269023 0.0013 MDMin: 81 17:11:23 -1797.269024 0.0013 MDMin: 82 17:11:26 -1797.269025 0.0013 MDMin: 83 17:11:29 -1797.269025 0.0012 MDMin: 84 17:11:31 -1797.269026 0.0012 MDMin: 85 17:11:34 -1797.269026 0.0012 MDMin: 86 17:11:35 -1797.269027 0.0011 MDMin: 87 17:11:36 -1797.269028 0.0011 MDMin: 88 17:11:38 -1797.269028 0.0011 MDMin: 89 17:11:40 -1797.269029 0.0010 MDMin: 90 17:11:41 -1797.269029 0.0010 MDMin: 91 17:11:43 -1797.269030 0.0010 Optimization terminated successfully. Current function value: 1797.267337 Iterations: 15 Function evaluations: 30 Formation Energy: 2.831614323589747 Migration Energy: 0.293203745811752 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:11:57 -2857.415496 1.8291 MDMin: 1 17:11:59 -2857.772442 0.9440 MDMin: 2 17:12:02 -2858.068367 0.3721 MDMin: 3 17:12:05 -2858.157251 0.2685 MDMin: 4 17:12:06 -2858.204318 0.2026 MDMin: 5 17:12:08 -2858.236558 0.1966 MDMin: 6 17:12:10 -2858.255673 0.1325 MDMin: 7 17:12:11 -2858.268292 0.1126 MDMin: 8 17:12:13 -2858.279508 0.0952 MDMin: 9 17:12:15 -2858.287530 0.0913 MDMin: 10 17:12:17 -2858.292887 0.0711 MDMin: 11 17:12:19 -2858.296663 0.0665 MDMin: 12 17:12:21 -2858.300502 0.0584 MDMin: 13 17:12:22 -2858.305039 0.0478 MDMin: 14 17:12:24 -2858.307860 0.0452 MDMin: 15 17:12:27 -2858.307088 0.0645 MDMin: 16 17:12:29 -2858.309462 0.0320 MDMin: 17 17:12:31 -2858.309501 0.0399 MDMin: 18 17:12:32 -2858.310358 0.0295 MDMin: 19 17:12:34 -2858.310644 0.0259 MDMin: 20 17:12:36 -2858.310846 0.0263 MDMin: 21 17:12:38 -2858.311083 0.0232 MDMin: 22 17:12:40 -2858.311243 0.0224 MDMin: 23 17:12:43 -2858.311365 0.0203 MDMin: 24 17:12:45 -2858.311400 0.0203 MDMin: 25 17:12:46 -2858.311573 0.0180 MDMin: 26 17:12:47 -2858.311648 0.0168 MDMin: 27 17:12:49 -2858.311734 0.0153 MDMin: 28 17:12:51 -2858.311776 0.0137 MDMin: 29 17:12:53 -2858.311794 0.0150 MDMin: 30 17:12:54 -2858.311839 0.0132 MDMin: 31 17:12:56 -2858.311855 0.0120 MDMin: 32 17:12:57 -2858.311867 0.0123 MDMin: 33 17:12:59 -2858.311879 0.0114 MDMin: 34 17:13:01 -2858.311890 0.0112 MDMin: 35 17:13:03 -2858.311899 0.0099 MDMin: 36 17:13:04 -2858.311905 0.0106 MDMin: 37 17:13:05 -2858.311911 0.0096 MDMin: 38 17:13:07 -2858.311918 0.0092 MDMin: 39 17:13:08 -2858.311926 0.0086 MDMin: 40 17:13:11 -2858.311932 0.0113 MDMin: 41 17:13:12 -2858.311934 0.0078 MDMin: 42 17:13:15 -2858.311937 0.0075 MDMin: 43 17:13:16 -2858.311940 0.0072 MDMin: 44 17:13:19 -2858.311943 0.0067 MDMin: 45 17:13:22 -2858.311945 0.0066 MDMin: 46 17:13:24 -2858.311946 0.0064 MDMin: 47 17:13:26 -2858.311948 0.0061 MDMin: 48 17:13:28 -2858.311951 0.0058 MDMin: 49 17:13:30 -2858.311952 0.0056 MDMin: 50 17:13:31 -2858.311953 0.0054 MDMin: 51 17:13:34 -2858.311954 0.0052 MDMin: 52 17:13:36 -2858.311957 0.0048 MDMin: 53 17:13:38 -2858.311958 0.0047 MDMin: 54 17:13:40 -2858.311959 0.0045 MDMin: 55 17:13:41 -2858.311960 0.0042 MDMin: 56 17:13:43 -2858.311963 0.0039 MDMin: 57 17:13:44 -2858.311964 0.0038 MDMin: 58 17:13:46 -2858.311964 0.0036 MDMin: 59 17:13:49 -2858.311966 0.0034 MDMin: 60 17:13:50 -2858.311967 0.0031 MDMin: 61 17:13:52 -2858.311968 0.0030 MDMin: 62 17:13:53 -2858.311969 0.0029 MDMin: 63 17:13:56 -2858.311970 0.0027 MDMin: 64 17:13:58 -2858.311972 0.0026 MDMin: 65 17:13:59 -2858.311973 0.0024 MDMin: 66 17:14:00 -2858.311975 0.0023 MDMin: 67 17:14:02 -2858.311975 0.0023 MDMin: 68 17:14:03 -2858.311976 0.0022 MDMin: 69 17:14:04 -2858.311977 0.0021 MDMin: 70 17:14:06 -2858.311978 0.0020 MDMin: 71 17:14:07 -2858.311979 0.0020 MDMin: 72 17:14:09 -2858.311979 0.0019 MDMin: 73 17:14:11 -2858.311981 0.0018 MDMin: 74 17:14:12 -2858.311982 0.0027 MDMin: 75 17:14:13 -2858.311983 0.0016 MDMin: 76 17:14:16 -2858.311984 0.0016 MDMin: 77 17:14:17 -2858.311985 0.0015 MDMin: 78 17:14:18 -2858.311986 0.0015 MDMin: 79 17:14:20 -2858.311987 0.0014 MDMin: 80 17:14:21 -2858.311987 0.0014 MDMin: 81 17:14:23 -2858.311988 0.0013 MDMin: 82 17:14:24 -2858.311989 0.0013 MDMin: 83 17:14:27 -2858.311990 0.0012 MDMin: 84 17:14:29 -2858.311990 0.0012 MDMin: 85 17:14:30 -2858.311991 0.0012 MDMin: 86 17:14:32 -2858.311992 0.0011 MDMin: 87 17:14:33 -2858.311993 0.0011 MDMin: 88 17:14:34 -2858.311993 0.0010 MDMin: 89 17:14:36 -2858.311994 0.0010 MDMin: 90 17:14:39 -2858.311995 0.0010 Optimization terminated successfully. Current function value: 2858.310301 Iterations: 15 Function evaluations: 30 Formation Energy: 2.8135069909990307 Migration Energy: 0.2883176562850167 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.30133294743063743, 2.8664599912228823] [6, 0.293203745811752, 2.831614323589747] [7, 0.2883176562850167, 2.8135069909990307] [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: [0.30133294743063743, 0.293203745811752] Fitting Results: (array([0.28203726, 2.41196092]), 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: [0.293203745811752, 0.2883176562850167] Fitting Results: (array([0.28000746, 2.85039843]), 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: [0.30133294743063743, 0.293203745811752, 0.2883176562850167] Fitting Results: (array([0.2811273 , 2.53922354]), array([1.59805658e-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: [2.8664599912228823, 2.831614323589747] Fitting Results: (array([ 2.7837494 , 10.33882446]), 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: [2.831614323589747, 2.8135069909990307] Fitting Results: (array([ 2.78271027, 10.56327604]), 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: [2.8664599912228823, 2.831614323589747, 2.8135069909990307] Fitting Results: (array([ 2.78328356, 10.40397467]), array([4.18814841e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.2800074567749788, 0.001119847407487773] Vacancy Formation Energy: [2.782710267852615, 0.0005732892585581517] 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" 0.2800074567749788 "source-unit" "eV" "source-std-uncert-value" 0.001119847407487773 } "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" 2.863848514854908 "source-unit" "angstrom" } "host-b" { "source-value" 2.863848514854908 "source-unit" "angstrom" } "host-c" { "source-value" 2.863848514854908 "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" 2.782710267852615 "source-unit" "eV" "source-std-uncert-value" 0.0005732892585581517 } "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" 2.863848514854908 "source-unit" "angstrom" } "host-b" { "source-value" 2.863848514854908 "source-unit" "angstrom" } "host-c" { "source-value" 2.863848514854908 "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" -8.35448795752063 "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" 2.863848514854908 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863848514854908 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863848514854908 "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" ] } } ]