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_HighCutoff_Fe__MO_147603128437_001 bcc [2.8638485148500004] 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 22:47:55 -1036.082235 1.8197 MDMin: 1 22:47:55 -1036.435421 0.9455 MDMin: 2 22:47:55 -1036.729985 0.3748 MDMin: 3 22:47:56 -1036.819241 0.2733 MDMin: 4 22:47:56 -1036.866459 0.2056 MDMin: 5 22:47:56 -1036.899185 0.1928 MDMin: 6 22:47:56 -1036.918437 0.1355 MDMin: 7 22:47:56 -1036.931199 0.1159 MDMin: 8 22:47:56 -1036.941838 0.0978 MDMin: 9 22:47:57 -1036.949103 0.0927 MDMin: 10 22:47:57 -1036.953871 0.0725 MDMin: 11 22:47:57 -1036.957012 0.0689 MDMin: 12 22:47:57 -1036.960046 0.0609 MDMin: 13 22:47:57 -1036.963308 0.0493 MDMin: 14 22:47:58 -1036.963602 0.0740 MDMin: 15 22:47:58 -1036.965668 0.0402 MDMin: 16 22:47:58 -1036.965910 0.0373 MDMin: 17 22:47:58 -1036.966258 0.0357 MDMin: 18 22:47:58 -1036.966658 0.0351 MDMin: 19 22:47:59 -1036.966737 0.0285 MDMin: 20 22:47:59 -1036.966711 0.0352 MDMin: 21 22:47:59 -1036.967095 0.0308 MDMin: 22 22:47:59 -1036.967125 0.0256 MDMin: 23 22:47:59 -1036.967218 0.0282 MDMin: 24 22:48:00 -1036.967281 0.0251 MDMin: 25 22:48:00 -1036.967322 0.0251 MDMin: 26 22:48:00 -1036.967336 0.0219 MDMin: 27 22:48:00 -1036.967368 0.0230 MDMin: 28 22:48:00 -1036.967421 0.0213 MDMin: 29 22:48:01 -1036.967448 0.0206 MDMin: 30 22:48:01 -1036.967460 0.0182 MDMin: 31 22:48:01 -1036.967426 0.0188 MDMin: 32 22:48:01 -1036.967511 0.0171 MDMin: 33 22:48:01 -1036.967524 0.0160 MDMin: 34 22:48:02 -1036.967543 0.0146 MDMin: 35 22:48:02 -1036.967520 0.0129 MDMin: 36 22:48:02 -1036.967564 0.0125 MDMin: 37 22:48:02 -1036.967569 0.0119 MDMin: 38 22:48:02 -1036.967577 0.0112 MDMin: 39 22:48:03 -1036.967587 0.0101 MDMin: 40 22:48:03 -1036.967596 0.0101 MDMin: 41 22:48:03 -1036.967599 0.0128 MDMin: 42 22:48:04 -1036.967602 0.0081 MDMin: 43 22:48:04 -1036.967606 0.0082 MDMin: 44 22:48:04 -1036.967608 0.0080 MDMin: 45 22:48:04 -1036.967610 0.0071 MDMin: 46 22:48:05 -1036.967612 0.0068 MDMin: 47 22:48:05 -1036.967616 0.0067 MDMin: 48 22:48:05 -1036.967618 0.0076 MDMin: 49 22:48:05 -1036.967619 0.0056 MDMin: 50 22:48:06 -1036.967621 0.0053 MDMin: 51 22:48:06 -1036.967624 0.0047 MDMin: 52 22:48:06 -1036.967627 0.0057 MDMin: 53 22:48:06 -1036.967629 0.0041 MDMin: 54 22:48:06 -1036.967629 0.0040 MDMin: 55 22:48:07 -1036.967630 0.0039 MDMin: 56 22:48:07 -1036.967632 0.0035 MDMin: 57 22:48:07 -1036.967634 0.0042 MDMin: 58 22:48:07 -1036.967635 0.0032 MDMin: 59 22:48:08 -1036.967636 0.0029 MDMin: 60 22:48:08 -1036.967637 0.0028 MDMin: 61 22:48:08 -1036.967640 0.0031 MDMin: 62 22:48:08 -1036.967641 0.0029 MDMin: 63 22:48:08 -1036.967642 0.0023 MDMin: 64 22:48:08 -1036.967642 0.0021 MDMin: 65 22:48:09 -1036.967644 0.0023 MDMin: 66 22:48:09 -1036.967645 0.0019 MDMin: 67 22:48:09 -1036.967645 0.0019 MDMin: 68 22:48:09 -1036.967646 0.0017 MDMin: 69 22:48:09 -1036.967647 0.0019 MDMin: 70 22:48:10 -1036.967648 0.0017 MDMin: 71 22:48:10 -1036.967648 0.0016 MDMin: 72 22:48:10 -1036.967649 0.0015 MDMin: 73 22:48:10 -1036.967650 0.0016 MDMin: 74 22:48:10 -1036.967651 0.0015 MDMin: 75 22:48:11 -1036.967652 0.0014 MDMin: 76 22:48:11 -1036.967652 0.0013 MDMin: 77 22:48:11 -1036.967654 0.0013 MDMin: 78 22:48:11 -1036.967655 0.0013 MDMin: 79 22:48:12 -1036.967655 0.0012 MDMin: 80 22:48:12 -1036.967656 0.0012 MDMin: 81 22:48:12 -1036.967657 0.0011 MDMin: 82 22:48:12 -1036.967658 0.0011 MDMin: 83 22:48:12 -1036.967658 0.0011 MDMin: 84 22:48:12 -1036.967659 0.0011 MDMin: 85 22:48:13 -1036.967659 0.0010 MDMin: 86 22:48:13 -1036.967660 0.0010 MDMin: 87 22:48:13 -1036.967661 0.0010 MDMin: 88 22:48:13 -1036.967661 0.0010 Optimization terminated successfully. Current function value: 1036.965958 Iterations: 15 Function evaluations: 30 Formation Energy: 2.86645786308 Migration Energy: 0.301334476053 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:48:17 -1796.377324 1.8265 MDMin: 1 22:48:17 -1796.732827 0.9450 MDMin: 2 22:48:18 -1797.028171 0.3727 MDMin: 3 22:48:18 -1797.117116 0.2696 MDMin: 4 22:48:19 -1797.164169 0.2034 MDMin: 5 22:48:19 -1797.196534 0.1953 MDMin: 6 22:48:20 -1797.215676 0.1332 MDMin: 7 22:48:20 -1797.228410 0.1136 MDMin: 8 22:48:20 -1797.239442 0.0961 MDMin: 9 22:48:21 -1797.247133 0.0891 MDMin: 10 22:48:21 -1797.252475 0.0719 MDMin: 11 22:48:22 -1797.255960 0.0679 MDMin: 12 22:48:22 -1797.259579 0.0596 MDMin: 13 22:48:22 -1797.263681 0.0490 MDMin: 14 22:48:23 -1797.265296 0.0388 MDMin: 15 22:48:23 -1797.264814 0.0361 MDMin: 16 22:48:23 -1797.267248 0.0335 MDMin: 17 22:48:24 -1797.267223 0.0318 MDMin: 18 22:48:24 -1797.267995 0.0296 MDMin: 19 22:48:24 -1797.268181 0.0279 MDMin: 20 22:48:25 -1797.268278 0.0249 MDMin: 21 22:48:25 -1797.267962 0.0235 MDMin: 22 22:48:25 -1797.268616 0.0229 MDMin: 23 22:48:26 -1797.268698 0.0222 MDMin: 24 22:48:26 -1797.268787 0.0204 MDMin: 25 22:48:26 -1797.268752 0.0206 MDMin: 26 22:48:27 -1797.268748 0.0186 MDMin: 27 22:48:27 -1797.268880 0.0177 MDMin: 28 22:48:27 -1797.268879 0.0172 MDMin: 29 22:48:28 -1797.268894 0.0165 MDMin: 30 22:48:28 -1797.268924 0.0156 MDMin: 31 22:48:28 -1797.268932 0.0154 MDMin: 32 22:48:29 -1797.268934 0.0139 MDMin: 33 22:48:29 -1797.268937 0.0145 MDMin: 34 22:48:29 -1797.268951 0.0133 MDMin: 35 22:48:30 -1797.268955 0.0127 MDMin: 36 22:48:30 -1797.268961 0.0115 MDMin: 37 22:48:31 -1797.268965 0.0132 MDMin: 38 22:48:31 -1797.268969 0.0104 MDMin: 39 22:48:31 -1797.268970 0.0100 MDMin: 40 22:48:32 -1797.268973 0.0096 MDMin: 41 22:48:32 -1797.268976 0.0091 MDMin: 42 22:48:33 -1797.268977 0.0088 MDMin: 43 22:48:33 -1797.268978 0.0085 MDMin: 44 22:48:33 -1797.268980 0.0081 MDMin: 45 22:48:34 -1797.268983 0.0075 MDMin: 46 22:48:34 -1797.268986 0.0067 MDMin: 47 22:48:34 -1797.268983 0.0085 MDMin: 48 22:48:35 -1797.268990 0.0061 MDMin: 49 22:48:35 -1797.268990 0.0056 MDMin: 50 22:48:35 -1797.268993 0.0055 MDMin: 51 22:48:36 -1797.268994 0.0053 MDMin: 52 22:48:36 -1797.268995 0.0050 MDMin: 53 22:48:36 -1797.268997 0.0048 MDMin: 54 22:48:37 -1797.268998 0.0045 MDMin: 55 22:48:37 -1797.268998 0.0044 MDMin: 56 22:48:37 -1797.268999 0.0041 MDMin: 57 22:48:37 -1797.269001 0.0040 MDMin: 58 22:48:38 -1797.269002 0.0037 MDMin: 59 22:48:38 -1797.269002 0.0037 MDMin: 60 22:48:38 -1797.269003 0.0034 MDMin: 61 22:48:39 -1797.269005 0.0033 MDMin: 62 22:48:39 -1797.269005 0.0029 MDMin: 63 22:48:39 -1797.269006 0.0030 MDMin: 64 22:48:40 -1797.269007 0.0028 MDMin: 65 22:48:40 -1797.269008 0.0026 MDMin: 66 22:48:40 -1797.269010 0.0028 MDMin: 67 22:48:41 -1797.269011 0.0023 MDMin: 68 22:48:41 -1797.269011 0.0022 MDMin: 69 22:48:41 -1797.269012 0.0021 MDMin: 70 22:48:42 -1797.269013 0.0020 MDMin: 71 22:48:42 -1797.269015 0.0018 MDMin: 72 22:48:43 -1797.269017 0.0030 MDMin: 73 22:48:43 -1797.269017 0.0017 MDMin: 74 22:48:43 -1797.269018 0.0016 MDMin: 75 22:48:44 -1797.269019 0.0016 MDMin: 76 22:48:44 -1797.269019 0.0015 MDMin: 77 22:48:44 -1797.269020 0.0015 MDMin: 78 22:48:45 -1797.269021 0.0014 MDMin: 79 22:48:45 -1797.269022 0.0016 MDMin: 80 22:48:45 -1797.269023 0.0013 MDMin: 81 22:48:46 -1797.269023 0.0013 MDMin: 82 22:48:46 -1797.269024 0.0012 MDMin: 83 22:48:46 -1797.269025 0.0012 MDMin: 84 22:48:47 -1797.269026 0.0011 MDMin: 85 22:48:47 -1797.269026 0.0011 MDMin: 86 22:48:48 -1797.269027 0.0011 MDMin: 87 22:48:48 -1797.269028 0.0010 MDMin: 88 22:48:48 -1797.269028 0.0010 MDMin: 89 22:48:49 -1797.269029 0.0010 Optimization terminated successfully. Current function value: 1797.267336 Iterations: 15 Function evaluations: 30 Formation Energy: 2.83160330035 Migration Energy: 0.293215599187 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:48:54 -2857.415446 1.8297 MDMin: 1 22:48:55 -2857.772423 0.9438 MDMin: 2 22:48:55 -2858.068350 0.3721 MDMin: 3 22:48:56 -2858.157243 0.2684 MDMin: 4 22:48:56 -2858.204316 0.2026 MDMin: 5 22:48:56 -2858.236566 0.1966 MDMin: 6 22:48:57 -2858.255684 0.1325 MDMin: 7 22:48:57 -2858.268307 0.1126 MDMin: 8 22:48:58 -2858.279524 0.0951 MDMin: 9 22:48:59 -2858.287547 0.0913 MDMin: 10 22:48:59 -2858.292904 0.0710 MDMin: 11 22:49:00 -2858.296676 0.0664 MDMin: 12 22:49:00 -2858.300517 0.0584 MDMin: 13 22:49:01 -2858.305049 0.0478 MDMin: 14 22:49:01 -2858.307862 0.0455 MDMin: 15 22:49:01 -2858.307125 0.0644 MDMin: 16 22:49:02 -2858.309467 0.0320 MDMin: 17 22:49:03 -2858.309518 0.0397 MDMin: 18 22:49:03 -2858.310367 0.0294 MDMin: 19 22:49:04 -2858.310662 0.0259 MDMin: 20 22:49:04 -2858.310844 0.0263 MDMin: 21 22:49:05 -2858.311093 0.0231 MDMin: 22 22:49:05 -2858.311248 0.0223 MDMin: 23 22:49:06 -2858.311376 0.0202 MDMin: 24 22:49:06 -2858.311407 0.0203 MDMin: 25 22:49:07 -2858.311576 0.0179 MDMin: 26 22:49:07 -2858.311650 0.0168 MDMin: 27 22:49:08 -2858.311733 0.0155 MDMin: 28 22:49:08 -2858.311734 0.0177 MDMin: 29 22:49:08 -2858.311812 0.0142 MDMin: 30 22:49:09 -2858.311832 0.0135 MDMin: 31 22:49:09 -2858.311850 0.0125 MDMin: 32 22:49:10 -2858.311863 0.0124 MDMin: 33 22:49:10 -2858.311868 0.0107 MDMin: 34 22:49:11 -2858.311890 0.0111 MDMin: 35 22:49:11 -2858.311899 0.0106 MDMin: 36 22:49:12 -2858.311909 0.0095 MDMin: 37 22:49:12 -2858.311899 0.0094 MDMin: 38 22:49:13 -2858.311924 0.0088 MDMin: 39 22:49:13 -2858.311929 0.0083 MDMin: 40 22:49:13 -2858.311932 0.0079 MDMin: 41 22:49:14 -2858.311927 0.0070 MDMin: 42 22:49:14 -2858.311940 0.0072 MDMin: 43 22:49:14 -2858.311942 0.0070 MDMin: 44 22:49:15 -2858.311942 0.0063 MDMin: 45 22:49:15 -2858.311947 0.0064 MDMin: 46 22:49:16 -2858.311949 0.0061 MDMin: 47 22:49:16 -2858.311951 0.0059 MDMin: 48 22:49:17 -2858.311952 0.0054 MDMin: 49 22:49:17 -2858.311954 0.0054 MDMin: 50 22:49:18 -2858.311955 0.0051 MDMin: 51 22:49:18 -2858.311957 0.0050 MDMin: 52 22:49:19 -2858.311959 0.0046 MDMin: 53 22:49:19 -2858.311960 0.0045 MDMin: 54 22:49:20 -2858.311960 0.0043 MDMin: 55 22:49:21 -2858.311962 0.0041 MDMin: 56 22:49:22 -2858.311964 0.0038 MDMin: 57 22:49:22 -2858.311966 0.0035 MDMin: 58 22:49:23 -2858.311967 0.0034 MDMin: 59 22:49:23 -2858.311967 0.0032 MDMin: 60 22:49:24 -2858.311969 0.0031 MDMin: 61 22:49:24 -2858.311970 0.0028 MDMin: 62 22:49:25 -2858.311972 0.0029 MDMin: 63 22:49:25 -2858.311972 0.0026 MDMin: 64 22:49:26 -2858.311973 0.0025 MDMin: 65 22:49:26 -2858.311975 0.0023 MDMin: 66 22:49:27 -2858.311977 0.0022 MDMin: 67 22:49:28 -2858.311977 0.0021 MDMin: 68 22:49:28 -2858.311978 0.0021 MDMin: 69 22:49:29 -2858.311979 0.0020 MDMin: 70 22:49:29 -2858.311980 0.0019 MDMin: 71 22:49:30 -2858.311981 0.0018 MDMin: 72 22:49:31 -2858.311982 0.0017 MDMin: 73 22:49:31 -2858.311983 0.0017 MDMin: 74 22:49:32 -2858.311984 0.0016 MDMin: 75 22:49:33 -2858.311985 0.0015 MDMin: 76 22:49:34 -2858.311986 0.0015 MDMin: 77 22:49:34 -2858.311986 0.0015 MDMin: 78 22:49:35 -2858.311987 0.0014 MDMin: 79 22:49:35 -2858.311988 0.0013 MDMin: 80 22:49:36 -2858.311989 0.0013 MDMin: 81 22:49:36 -2858.311989 0.0013 MDMin: 82 22:49:37 -2858.311990 0.0012 MDMin: 83 22:49:37 -2858.311991 0.0012 MDMin: 84 22:49:38 -2858.311992 0.0012 MDMin: 85 22:49:38 -2858.311992 0.0011 MDMin: 86 22:49:39 -2858.311993 0.0011 MDMin: 87 22:49:39 -2858.311994 0.0010 MDMin: 88 22:49:40 -2858.311995 0.0010 MDMin: 89 22:49:40 -2858.311995 0.0009 Optimization terminated successfully. Current function value: 2858.310301 Iterations: 15 Function evaluations: 30 Formation Energy: 2.81349614367 Migration Energy: 0.288327959649 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.30133447605339825, 2.866457863081223] [6, 0.29321559918685125, 2.8316033003543453] [7, 0.2883279596489956, 2.8134961436699086] [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: [0.30133447605339825, 0.29321559918685125] Fitting Results: (array([0.2820633 , 2.40889753]), 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: [0.29321559918685125, 0.2883279596489956] Fitting Results: (array([0.28001512, 2.85130266]), 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: [0.30133447605339825, 0.29321559918685125, 0.2883279596489956] Fitting Results: (array([0.28114511, 2.53731181]), array([1.62711051e-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: [2.866457863081223, 2.8316033003543453] Fitting Results: (array([ 2.78372615, 10.34146367]), 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: [2.8316033003543453, 2.8134961436699086] Fitting Results: (array([ 2.78269972, 10.56317342]), 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: [2.866457863081223, 2.8316033003543453, 2.8134961436699086] Fitting Results: (array([ 2.78326601, 10.40581802]), array([4.08645146e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.28001512389957195, 0.0011300889201075013] Vacancy Formation Energy: [2.7826997197026784, 0.0005663934484777918] FIRE Uncertainty: 1.10239161586e-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" 0.28001512389957195 "source-unit" "eV" "source-std-uncert-value" 0.0011300889201075013 } "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" 2.8638485148500004 "source-unit" "angstrom" } "host-b" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "host-c" { "source-value" 2.8638485148500004 "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" 2.7826997197026784 "source-unit" "eV" "source-std-uncert-value" 0.0005663934484777918 } "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" 2.8638485148500004 "source-unit" "angstrom" } "host-b" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "host-c" { "source-value" 2.8638485148500004 "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" -8.354487957520567 "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" 2.8638485148500004 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8638485148500004 "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" ] } } ]