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: Al EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 fcc [4.050000405311585] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 16:31:45 -854.097630 2.4580 MDMin: 1 16:31:46 -854.527411 1.7736 MDMin: 2 16:31:47 -855.082822 0.5052 MDMin: 3 16:31:47 -855.253009 0.2503 MDMin: 4 16:31:48 -855.289902 0.1943 MDMin: 5 16:31:49 -855.318810 0.1436 MDMin: 6 16:31:50 -855.341353 0.1039 MDMin: 7 16:31:51 -855.355978 0.2007 MDMin: 8 16:31:52 -855.360628 0.2221 MDMin: 9 16:31:53 -855.361672 0.0969 MDMin: 10 16:31:54 -855.363808 0.0468 MDMin: 11 16:31:56 -855.366083 0.0519 MDMin: 12 16:31:57 -855.368567 0.0862 MDMin: 13 16:31:59 -855.370282 0.1017 MDMin: 14 16:32:00 -855.371115 0.0310 MDMin: 15 16:32:01 -855.371990 0.0287 MDMin: 16 16:32:02 -855.373147 0.0252 MDMin: 17 16:32:03 -855.374268 0.0351 MDMin: 18 16:32:04 -855.375205 0.0446 MDMin: 19 16:32:05 -855.375558 0.0194 MDMin: 20 16:32:06 -855.375961 0.0159 MDMin: 21 16:32:06 -855.376495 0.0159 MDMin: 22 16:32:07 -855.377040 0.0176 MDMin: 23 16:32:08 -855.377543 0.0295 MDMin: 24 16:32:10 -855.377733 0.0136 MDMin: 25 16:32:12 -855.377894 0.0098 MDMin: 26 16:32:12 -855.378084 0.0092 MDMin: 27 16:32:13 -855.378337 0.0087 MDMin: 28 16:32:14 -855.378573 0.0102 MDMin: 29 16:32:16 -855.378756 0.0190 MDMin: 30 16:32:18 -855.378802 0.0071 MDMin: 31 16:32:19 -855.378882 0.0064 MDMin: 32 16:32:20 -855.378975 0.0064 MDMin: 33 16:32:21 -855.379072 0.0082 MDMin: 34 16:32:22 -855.379145 0.0102 MDMin: 35 16:32:24 -855.379184 0.0049 MDMin: 36 16:32:25 -855.379225 0.0049 MDMin: 37 16:32:26 -855.379280 0.0048 MDMin: 38 16:32:27 -855.379339 0.0051 MDMin: 39 16:32:28 -855.379390 0.0080 MDMin: 40 16:32:29 -855.379420 0.0036 MDMin: 41 16:32:30 -855.379440 0.0039 MDMin: 42 16:32:31 -855.379474 0.0038 MDMin: 43 16:32:33 -855.379504 0.0043 MDMin: 44 16:32:34 -855.379540 0.0050 MDMin: 45 16:32:36 -855.379559 0.0034 MDMin: 46 16:32:38 -855.379575 0.0031 MDMin: 47 16:32:39 -855.379589 0.0031 MDMin: 48 16:32:40 -855.379610 0.0032 MDMin: 49 16:32:41 -855.379628 0.0036 MDMin: 50 16:32:43 -855.379645 0.0030 MDMin: 51 16:32:44 -855.379655 0.0026 MDMin: 52 16:32:46 -855.379667 0.0026 MDMin: 53 16:32:46 -855.379679 0.0028 MDMin: 54 16:32:47 -855.379692 0.0030 MDMin: 55 16:32:48 -855.379705 0.0028 MDMin: 56 16:32:49 -855.379713 0.0025 MDMin: 57 16:32:50 -855.379724 0.0017 MDMin: 58 16:32:51 -855.379732 0.0027 MDMin: 59 16:32:52 -855.379744 0.0028 MDMin: 60 16:32:53 -855.379753 0.0023 MDMin: 61 16:32:55 -855.379758 0.0021 MDMin: 62 16:32:55 -855.379766 0.0015 MDMin: 63 16:32:57 -855.379774 0.0026 MDMin: 64 16:32:58 -855.379783 0.0027 MDMin: 65 16:32:59 -855.379790 0.0014 MDMin: 66 16:33:00 -855.379797 0.0025 MDMin: 67 16:33:01 -855.379804 0.0023 MDMin: 68 16:33:02 -855.379809 0.0013 MDMin: 69 16:33:03 -855.379816 0.0009 Optimization terminated successfully. Current function value: 855.372176 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5417466769129078 Migration Energy: 0.886082365130278 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:33:05 -1673.939038 2.4586 MDMin: 1 16:33:07 -1674.369085 1.7739 MDMin: 2 16:33:08 -1674.924763 0.5051 MDMin: 3 16:33:09 -1675.094979 0.2515 MDMin: 4 16:33:10 -1675.132028 0.1959 MDMin: 5 16:33:11 -1675.161378 0.1452 MDMin: 6 16:33:12 -1675.184683 0.1058 MDMin: 7 16:33:13 -1675.200496 0.1983 MDMin: 8 16:33:15 -1675.205758 0.2554 MDMin: 9 16:33:16 -1675.206781 0.1369 MDMin: 10 16:33:17 -1675.209044 0.0523 MDMin: 11 16:33:18 -1675.211538 0.0555 MDMin: 12 16:33:19 -1675.214291 0.0796 MDMin: 13 16:33:20 -1675.216411 0.0968 MDMin: 14 16:33:20 -1675.217614 0.0433 MDMin: 15 16:33:21 -1675.218680 0.0319 MDMin: 16 16:33:22 -1675.219876 0.0274 MDMin: 17 16:33:23 -1675.221311 0.0352 MDMin: 18 16:33:24 -1675.222498 0.0438 MDMin: 19 16:33:25 -1675.223234 0.0387 MDMin: 20 16:33:27 -1675.223714 0.0174 MDMin: 21 16:33:29 -1675.224298 0.0172 MDMin: 22 16:33:30 -1675.225016 0.0164 MDMin: 23 16:33:31 -1675.225793 0.0264 MDMin: 24 16:33:33 -1675.226348 0.0393 MDMin: 25 16:33:33 -1675.226560 0.0111 MDMin: 26 16:33:35 -1675.226851 0.0106 MDMin: 27 16:33:36 -1675.227206 0.0101 MDMin: 28 16:33:37 -1675.227635 0.0120 MDMin: 29 16:33:38 -1675.228014 0.0251 MDMin: 30 16:33:39 -1675.228228 0.0247 MDMin: 31 16:33:41 -1675.228283 0.0112 MDMin: 32 16:33:42 -1675.228403 0.0076 MDMin: 33 16:33:43 -1675.228544 0.0074 MDMin: 34 16:33:43 -1675.228720 0.0086 MDMin: 35 16:33:45 -1675.228878 0.0148 MDMin: 36 16:33:46 -1675.228995 0.0132 MDMin: 37 16:33:47 -1675.229052 0.0057 MDMin: 38 16:33:49 -1675.229131 0.0053 MDMin: 39 16:33:50 -1675.229229 0.0054 MDMin: 40 16:33:51 -1675.229336 0.0065 MDMin: 41 16:33:53 -1675.229437 0.0099 MDMin: 42 16:33:54 -1675.229513 0.0086 MDMin: 43 16:33:56 -1675.229549 0.0040 MDMin: 44 16:33:57 -1675.229589 0.0040 MDMin: 45 16:33:58 -1675.229640 0.0041 MDMin: 46 16:33:59 -1675.229692 0.0068 MDMin: 47 16:34:00 -1675.229735 0.0081 MDMin: 48 16:34:01 -1675.229754 0.0032 MDMin: 49 16:34:02 -1675.229778 0.0035 MDMin: 50 16:34:03 -1675.229809 0.0034 MDMin: 51 16:34:03 -1675.229848 0.0048 MDMin: 52 16:34:04 -1675.229880 0.0061 MDMin: 53 16:34:05 -1675.229909 0.0036 MDMin: 54 16:34:06 -1675.229924 0.0020 MDMin: 55 16:34:07 -1675.229939 0.0033 MDMin: 56 16:34:07 -1675.229960 0.0031 MDMin: 57 16:34:08 -1675.229981 0.0038 MDMin: 58 16:34:09 -1675.229994 0.0055 MDMin: 59 16:34:10 -1675.230008 0.0043 MDMin: 60 16:34:11 -1675.230019 0.0036 MDMin: 61 16:34:12 -1675.230030 0.0040 MDMin: 62 16:34:13 -1675.230044 0.0055 MDMin: 63 16:34:14 -1675.230058 0.0089 MDMin: 64 16:34:15 -1675.230065 0.0102 MDMin: 65 16:34:16 -1675.230074 0.0035 MDMin: 66 16:34:17 -1675.230082 0.0024 MDMin: 67 16:34:18 -1675.230090 0.0035 MDMin: 68 16:34:19 -1675.230103 0.0057 MDMin: 69 16:34:19 -1675.230113 0.0059 MDMin: 70 16:34:20 -1675.230120 0.0059 MDMin: 71 16:34:21 -1675.230126 0.0056 MDMin: 72 16:34:22 -1675.230132 0.0051 MDMin: 73 16:34:23 -1675.230138 0.0049 MDMin: 74 16:34:24 -1675.230143 0.0050 MDMin: 75 16:34:25 -1675.230151 0.0034 MDMin: 76 16:34:26 -1675.230156 0.0021 MDMin: 77 16:34:27 -1675.230162 0.0027 MDMin: 78 16:34:28 -1675.230169 0.0050 MDMin: 79 16:34:29 -1675.230174 0.0077 MDMin: 80 16:34:30 -1675.230177 0.0024 MDMin: 81 16:34:31 -1675.230180 0.0016 MDMin: 82 16:34:32 -1675.230185 0.0023 MDMin: 83 16:34:32 -1675.230191 0.0045 MDMin: 84 16:34:33 -1675.230195 0.0068 MDMin: 85 16:34:34 -1675.230197 0.0014 MDMin: 86 16:34:35 -1675.230200 0.0011 MDMin: 87 16:34:36 -1675.230205 0.0017 MDMin: 88 16:34:37 -1675.230210 0.0037 MDMin: 89 16:34:38 -1675.230214 0.0065 MDMin: 90 16:34:38 -1675.230216 0.0006 Optimization terminated successfully. Current function value: 1675.222459 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5398228835376813 Migration Energy: 0.8777272216891561 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:34:43 -2896.975209 2.4651 MDMin: 1 16:34:44 -2897.407299 1.7778 MDMin: 2 16:34:45 -2897.964922 0.5055 MDMin: 3 16:34:46 -2898.135351 0.2526 MDMin: 4 16:34:47 -2898.172231 0.1960 MDMin: 5 16:34:49 -2898.201615 0.1454 MDMin: 6 16:34:50 -2898.225058 0.1060 MDMin: 7 16:34:51 -2898.241221 0.1977 MDMin: 8 16:34:51 -2898.246637 0.2656 MDMin: 9 16:34:52 -2898.247645 0.1483 MDMin: 10 16:34:53 -2898.249938 0.0558 MDMin: 11 16:34:54 -2898.252501 0.0560 MDMin: 12 16:34:55 -2898.255353 0.0782 MDMin: 13 16:34:56 -2898.257615 0.0961 MDMin: 14 16:34:57 -2898.258944 0.0483 MDMin: 15 16:34:58 -2898.260055 0.0325 MDMin: 16 16:34:59 -2898.261305 0.0276 MDMin: 17 16:35:00 -2898.262828 0.0349 MDMin: 18 16:35:02 -2898.264142 0.0435 MDMin: 19 16:35:03 -2898.265014 0.0437 MDMin: 20 16:35:04 -2898.265528 0.0175 MDMin: 21 16:35:05 -2898.266162 0.0170 MDMin: 22 16:35:06 -2898.266957 0.0160 MDMin: 23 16:35:06 -2898.267842 0.0248 MDMin: 24 16:35:07 -2898.268531 0.0406 MDMin: 25 16:35:08 -2898.268813 0.0128 MDMin: 26 16:35:09 -2898.269125 0.0113 MDMin: 27 16:35:10 -2898.269495 0.0108 MDMin: 28 16:35:11 -2898.269961 0.0144 MDMin: 29 16:35:12 -2898.270364 0.0242 MDMin: 30 16:35:12 -2898.270596 0.0197 MDMin: 31 16:35:14 -2898.270724 0.0085 MDMin: 32 16:35:15 -2898.270903 0.0081 MDMin: 33 16:35:15 -2898.271151 0.0076 MDMin: 34 16:35:16 -2898.271437 0.0072 MDMin: 35 16:35:17 -2898.271724 0.0119 MDMin: 36 16:35:17 -2898.271938 0.0201 MDMin: 37 16:35:18 -2898.272029 0.0087 MDMin: 38 16:35:19 -2898.272131 0.0057 MDMin: 39 16:35:20 -2898.272250 0.0053 MDMin: 40 16:35:21 -2898.272363 0.0082 MDMin: 41 16:35:22 -2898.272477 0.0118 MDMin: 42 16:35:22 -2898.272539 0.0083 MDMin: 43 16:35:23 -2898.272598 0.0047 MDMin: 44 16:35:24 -2898.272658 0.0047 MDMin: 45 16:35:25 -2898.272736 0.0061 MDMin: 46 16:35:25 -2898.272809 0.0081 MDMin: 47 16:35:26 -2898.272864 0.0078 MDMin: 48 16:35:27 -2898.272904 0.0039 MDMin: 49 16:35:28 -2898.272946 0.0037 MDMin: 50 16:35:30 -2898.273002 0.0039 MDMin: 51 16:35:30 -2898.273055 0.0051 MDMin: 52 16:35:31 -2898.273110 0.0069 MDMin: 53 16:35:31 -2898.273141 0.0042 MDMin: 54 16:35:32 -2898.273170 0.0029 MDMin: 55 16:35:33 -2898.273206 0.0034 MDMin: 56 16:35:34 -2898.273241 0.0039 MDMin: 57 16:35:35 -2898.273282 0.0041 MDMin: 58 16:35:36 -2898.273313 0.0050 MDMin: 59 16:35:37 -2898.273334 0.0036 MDMin: 60 16:35:37 -2898.273357 0.0027 MDMin: 61 16:35:38 -2898.273381 0.0033 MDMin: 62 16:35:39 -2898.273404 0.0046 MDMin: 63 16:35:40 -2898.273429 0.0073 MDMin: 64 16:35:40 -2898.273447 0.0089 MDMin: 65 16:35:41 -2898.273461 0.0087 MDMin: 66 16:35:42 -2898.273475 0.0090 MDMin: 67 16:35:43 -2898.273488 0.0103 MDMin: 68 16:35:44 -2898.273503 0.0098 MDMin: 69 16:35:45 -2898.273515 0.0077 MDMin: 70 16:35:46 -2898.273527 0.0078 MDMin: 71 16:35:47 -2898.273539 0.0094 MDMin: 72 16:35:48 -2898.273550 0.0105 MDMin: 73 16:35:48 -2898.273558 0.0082 MDMin: 74 16:35:49 -2898.273567 0.0064 MDMin: 75 16:35:50 -2898.273576 0.0068 MDMin: 76 16:35:51 -2898.273586 0.0085 MDMin: 77 16:35:51 -2898.273594 0.0093 MDMin: 78 16:35:52 -2898.273601 0.0069 MDMin: 79 16:35:52 -2898.273608 0.0054 MDMin: 80 16:35:53 -2898.273615 0.0059 MDMin: 81 16:35:53 -2898.273623 0.0077 MDMin: 82 16:35:53 -2898.273630 0.0082 MDMin: 83 16:35:54 -2898.273636 0.0056 MDMin: 84 16:35:54 -2898.273641 0.0045 MDMin: 85 16:35:55 -2898.273648 0.0052 MDMin: 86 16:35:56 -2898.273655 0.0070 MDMin: 87 16:35:56 -2898.273660 0.0073 MDMin: 88 16:35:57 -2898.273665 0.0046 MDMin: 89 16:35:57 -2898.273670 0.0038 MDMin: 90 16:35:58 -2898.273675 0.0046 MDMin: 91 16:35:59 -2898.273681 0.0064 MDMin: 92 16:36:00 -2898.273686 0.0064 MDMin: 93 16:36:01 -2898.273690 0.0037 MDMin: 94 16:36:01 -2898.273694 0.0031 MDMin: 95 16:36:03 -2898.273699 0.0040 MDMin: 96 16:36:03 -2898.273705 0.0059 MDMin: 97 16:36:04 -2898.273709 0.0057 MDMin: 98 16:36:04 -2898.273712 0.0029 MDMin: 99 16:36:05 -2898.273715 0.0025 MDMin: 100 16:36:06 -2898.273720 0.0034 MDMin: 101 16:36:07 -2898.273725 0.0054 MDMin: 102 16:36:08 -2898.273728 0.0052 MDMin: 103 16:36:08 -2898.273731 0.0022 MDMin: 104 16:36:09 -2898.273734 0.0019 MDMin: 105 16:36:10 -2898.273738 0.0028 MDMin: 106 16:36:11 -2898.273743 0.0049 MDMin: 107 16:36:11 -2898.273746 0.0051 MDMin: 108 16:36:12 -2898.273748 0.0016 MDMin: 109 16:36:13 -2898.273751 0.0013 MDMin: 110 16:36:14 -2898.273755 0.0021 MDMin: 111 16:36:14 -2898.273760 0.0042 MDMin: 112 16:36:16 -2898.273763 0.0055 MDMin: 113 16:36:16 -2898.273765 0.0007 Optimization terminated successfully. Current function value: 2898.265929 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5391918641139455 Migration Energy: 0.8748955728383407 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.886082365130278, 0.5417466769129078] [5, 0.8777272216891561, 0.5398228835376813] [6, 0.8748955728383407, 0.5391918641139455] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.886082365130278, 0.8777272216891561] Fitting Results: (array([0.86896117, 1.09575652]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8777272216891561, 0.8748955728383407] Fitting Results: (array([0.87100595, 0.84015955]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.886082365130278, 0.8777272216891561, 0.8748955728383407] Fitting Results: (array([0.86986048, 1.03075874]), array([2.26612326e-07]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.5417466769129078, 0.5398228835376813] Fitting Results: (array([0.53780448, 0.25230077]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.5398228835376813, 0.5391918641139455] Fitting Results: (array([0.53832508, 0.18722554]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.5417466769129078, 0.5398228835376813, 0.5391918641139455] Fitting Results: (array([0.53803344, 0.23575227]), array([1.46893819e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8710059452960119, 0.0011454608473643324] Vacancy Formation Energy: [0.5383250791912317, 0.0002916354038621227] 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" 0.8710059452960119 "source-unit" "eV" "source-std-uncert-value" 0.0011454608473643324 } "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" [ "fcc" ] } "host-a" { "source-value" 4.050000405311585 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000405311585 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000405311585 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } { "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" 0.5383250791912317 "source-unit" "eV" "source-std-uncert-value" 0.0002916354038621227 } "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" [ "fcc" ] } "host-a" { "source-value" 4.050000405311585 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000405311585 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000405311585 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.440000076415606 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.050000405311585 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050000405311585 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050000405311585 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } ]