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: Pd Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000 fcc [3.8900000602006912] 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 12:40:59 -988.020280 4.1973 MDMin: 1 12:40:59 -988.982761 1.6787 MDMin: 2 12:41:00 -989.267365 0.7659 MDMin: 3 12:41:01 -989.350304 0.3772 MDMin: 4 12:41:01 -989.406346 0.3032 MDMin: 5 12:41:03 -989.428475 0.0954 MDMin: 6 12:41:05 -989.445194 0.0871 MDMin: 7 12:41:07 -989.457372 0.1033 MDMin: 8 12:41:09 -989.458872 0.2050 MDMin: 9 12:41:12 -989.463349 0.1269 MDMin: 10 12:41:13 -989.467130 0.0667 MDMin: 11 12:41:16 -989.468737 0.0325 MDMin: 12 12:41:18 -989.470583 0.0319 MDMin: 13 12:41:19 -989.472594 0.0536 MDMin: 14 12:41:21 -989.474018 0.0874 MDMin: 15 12:41:22 -989.474527 0.0272 MDMin: 16 12:41:24 -989.475279 0.0327 MDMin: 17 12:41:26 -989.476128 0.0579 MDMin: 18 12:41:28 -989.476781 0.0884 MDMin: 19 12:41:29 -989.477080 0.0345 MDMin: 20 12:41:31 -989.477426 0.0272 MDMin: 21 12:41:33 -989.477848 0.0367 MDMin: 22 12:41:34 -989.478236 0.0550 MDMin: 23 12:41:35 -989.478462 0.0345 MDMin: 24 12:41:36 -989.478645 0.0160 MDMin: 25 12:41:38 -989.478883 0.0177 MDMin: 26 12:41:39 -989.479150 0.0283 MDMin: 27 12:41:43 -989.479343 0.0353 MDMin: 28 12:41:46 -989.479433 0.0085 MDMin: 29 12:41:52 -989.479561 0.0079 MDMin: 30 12:42:01 -989.479728 0.0132 MDMin: 31 12:42:04 -989.479883 0.0281 MDMin: 32 12:42:09 -989.479947 0.0153 MDMin: 33 12:42:15 -989.479995 0.0056 MDMin: 34 12:42:20 -989.480073 0.0054 MDMin: 35 12:42:23 -989.480173 0.0089 MDMin: 36 12:42:26 -989.480268 0.0228 MDMin: 37 12:42:32 -989.480301 0.0114 MDMin: 38 12:42:36 -989.480322 0.0037 MDMin: 39 12:42:42 -989.480361 0.0034 MDMin: 40 12:42:43 -989.480415 0.0031 MDMin: 41 12:42:44 -989.480480 0.0027 MDMin: 42 12:42:46 -989.480547 0.0066 MDMin: 43 12:42:47 -989.480594 0.0270 MDMin: 44 12:42:48 -989.480597 0.0146 MDMin: 45 12:42:55 -989.480609 0.0112 MDMin: 46 12:43:02 -989.480612 0.0061 MDMin: 47 12:43:03 -989.480621 0.0032 MDMin: 48 12:43:07 -989.480631 0.0023 MDMin: 49 12:43:14 -989.480643 0.0023 MDMin: 50 12:43:21 -989.480656 0.0042 MDMin: 51 12:43:27 -989.480665 0.0064 MDMin: 52 12:43:33 -989.480670 0.0045 MDMin: 53 12:43:38 -989.480677 0.0053 MDMin: 54 12:43:42 -989.480684 0.0085 MDMin: 55 12:43:48 -989.480689 0.0082 MDMin: 56 12:43:54 -989.480693 0.0036 MDMin: 57 12:43:55 -989.480698 0.0039 MDMin: 58 12:43:56 -989.480704 0.0068 MDMin: 59 12:43:57 -989.480710 0.0086 MDMin: 60 12:43:58 -989.480712 0.0024 MDMin: 61 12:43:58 -989.480717 0.0025 MDMin: 62 12:43:59 -989.480723 0.0049 MDMin: 63 12:44:01 -989.480729 0.0088 MDMin: 64 12:44:04 -989.480731 0.0018 MDMin: 65 12:44:05 -989.480735 0.0017 MDMin: 66 12:44:07 -989.480741 0.0034 MDMin: 67 12:44:10 -989.480747 0.0073 MDMin: 68 12:44:11 -989.480749 0.0025 MDMin: 69 12:44:12 -989.480752 0.0014 MDMin: 70 12:44:14 -989.480756 0.0021 MDMin: 71 12:44:15 -989.480762 0.0045 MDMin: 72 12:44:19 -989.480765 0.0044 MDMin: 73 12:44:21 -989.480767 0.0005 Optimization terminated successfully. Current function value: 989.475741 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5346352565268262 Migration Energy: 0.9396248926531143 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:44:35 -1937.174092 4.2136 MDMin: 1 12:44:39 -1938.142626 1.6785 MDMin: 2 12:44:40 -1938.426218 0.7724 MDMin: 3 12:44:41 -1938.509920 0.3800 MDMin: 4 12:44:43 -1938.565896 0.3061 MDMin: 5 12:44:44 -1938.587949 0.0956 MDMin: 6 12:44:45 -1938.604795 0.0822 MDMin: 7 12:44:49 -1938.617372 0.1025 MDMin: 8 12:44:50 -1938.619113 0.2107 MDMin: 9 12:44:52 -1938.623074 0.1257 MDMin: 10 12:44:53 -1938.626431 0.0716 MDMin: 11 12:44:54 -1938.627669 0.0283 MDMin: 12 12:44:56 -1938.629284 0.0274 MDMin: 13 12:44:58 -1938.631207 0.0402 MDMin: 14 12:45:00 -1938.632879 0.0867 MDMin: 15 12:45:05 -1938.633505 0.0472 MDMin: 16 12:45:09 -1938.633988 0.0280 MDMin: 17 12:45:13 -1938.634687 0.0333 MDMin: 18 12:45:17 -1938.635492 0.0635 MDMin: 19 12:45:18 -1938.636076 0.0891 MDMin: 20 12:45:20 -1938.636323 0.0194 MDMin: 21 12:45:21 -1938.636712 0.0170 MDMin: 22 12:45:24 -1938.637232 0.0262 MDMin: 23 12:45:29 -1938.637749 0.0526 MDMin: 24 12:45:31 -1938.638012 0.0393 MDMin: 25 12:45:32 -1938.638167 0.0101 MDMin: 26 12:45:33 -1938.638435 0.0089 MDMin: 27 12:45:34 -1938.638799 0.0138 MDMin: 28 12:45:36 -1938.639184 0.0400 MDMin: 29 12:45:41 -1938.639364 0.0474 MDMin: 30 12:45:45 -1938.639413 0.0177 MDMin: 31 12:45:48 -1938.639557 0.0163 MDMin: 32 12:45:52 -1938.639713 0.0201 MDMin: 33 12:45:53 -1938.639851 0.0234 MDMin: 34 12:45:55 -1938.639953 0.0171 MDMin: 35 12:45:58 -1938.640048 0.0125 MDMin: 36 12:45:59 -1938.640156 0.0135 MDMin: 37 12:46:00 -1938.640265 0.0180 MDMin: 38 12:46:01 -1938.640350 0.0176 MDMin: 39 12:46:03 -1938.640413 0.0103 MDMin: 40 12:46:08 -1938.640483 0.0090 MDMin: 41 12:46:11 -1938.640564 0.0122 MDMin: 42 12:46:12 -1938.640638 0.0161 MDMin: 43 12:46:13 -1938.640686 0.0112 MDMin: 44 12:46:18 -1938.640730 0.0066 MDMin: 45 12:46:23 -1938.640783 0.0078 MDMin: 46 12:46:28 -1938.640841 0.0111 MDMin: 47 12:46:33 -1938.640887 0.0137 MDMin: 48 12:46:34 -1938.640915 0.0058 MDMin: 49 12:46:35 -1938.640949 0.0051 MDMin: 50 12:46:36 -1938.640991 0.0069 MDMin: 51 12:46:37 -1938.641032 0.0119 MDMin: 52 12:46:38 -1938.641057 0.0090 MDMin: 53 12:46:39 -1938.641075 0.0038 MDMin: 54 12:46:41 -1938.641101 0.0042 MDMin: 55 12:46:43 -1938.641133 0.0083 MDMin: 56 12:46:46 -1938.641161 0.0194 MDMin: 57 12:46:47 -1938.641172 0.0105 MDMin: 58 12:46:48 -1938.641185 0.0084 MDMin: 59 12:46:50 -1938.641202 0.0128 MDMin: 60 12:46:51 -1938.641218 0.0199 MDMin: 61 12:46:52 -1938.641227 0.0114 MDMin: 62 12:46:53 -1938.641236 0.0068 MDMin: 63 12:46:55 -1938.641249 0.0091 MDMin: 64 12:46:57 -1938.641263 0.0156 MDMin: 65 12:46:58 -1938.641272 0.0135 MDMin: 66 12:46:59 -1938.641279 0.0048 MDMin: 67 12:47:00 -1938.641289 0.0056 MDMin: 68 12:47:04 -1938.641302 0.0110 MDMin: 69 12:47:05 -1938.641312 0.0161 MDMin: 70 12:47:06 -1938.641316 0.0031 MDMin: 71 12:47:09 -1938.641324 0.0033 MDMin: 72 12:47:10 -1938.641336 0.0069 MDMin: 73 12:47:12 -1938.641347 0.0152 MDMin: 74 12:47:13 -1938.641351 0.0049 MDMin: 75 12:47:14 -1938.641356 0.0028 MDMin: 76 12:47:15 -1938.641364 0.0043 MDMin: 77 12:47:16 -1938.641373 0.0093 MDMin: 78 12:47:17 -1938.641378 0.0092 MDMin: 79 12:47:20 -1938.641381 0.0009 Optimization terminated successfully. Current function value: 1938.636322 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5329773876610489 Migration Energy: 0.9407030475174452 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:47:42 -3353.130928 4.2214 MDMin: 1 12:47:46 -3354.102322 1.6782 MDMin: 2 12:47:50 -3354.385659 0.7752 MDMin: 3 12:47:55 -3354.469728 0.3810 MDMin: 4 12:47:57 -3354.525713 0.3076 MDMin: 5 12:48:00 -3354.547739 0.0959 MDMin: 6 12:48:02 -3354.564644 0.0802 MDMin: 7 12:48:03 -3354.577492 0.1019 MDMin: 8 12:48:04 -3354.579693 0.2164 MDMin: 9 12:48:05 -3354.583390 0.1293 MDMin: 10 12:48:06 -3354.586577 0.0735 MDMin: 11 12:48:08 -3354.587722 0.0272 MDMin: 12 12:48:11 -3354.589278 0.0265 MDMin: 13 12:48:15 -3354.591127 0.0383 MDMin: 14 12:48:18 -3354.592746 0.0822 MDMin: 15 12:48:19 -3354.593366 0.0452 MDMin: 16 12:48:20 -3354.593786 0.0246 MDMin: 17 12:48:21 -3354.594436 0.0260 MDMin: 18 12:48:23 -3354.595218 0.0506 MDMin: 19 12:48:24 -3354.595834 0.0825 MDMin: 20 12:48:25 -3354.596070 0.0199 MDMin: 21 12:48:26 -3354.596418 0.0160 MDMin: 22 12:48:30 -3354.596891 0.0232 MDMin: 23 12:48:33 -3354.597383 0.0478 MDMin: 24 12:48:38 -3354.597663 0.0425 MDMin: 25 12:48:40 -3354.597811 0.0094 MDMin: 26 12:48:43 -3354.598074 0.0084 MDMin: 27 12:48:46 -3354.598436 0.0130 MDMin: 28 12:48:47 -3354.598837 0.0377 MDMin: 29 12:48:48 -3354.599053 0.0548 MDMin: 30 12:48:51 -3354.599107 0.0197 MDMin: 31 12:48:52 -3354.599267 0.0190 MDMin: 32 12:48:54 -3354.599430 0.0213 MDMin: 33 12:48:54 -3354.599576 0.0219 MDMin: 34 12:48:56 -3354.599699 0.0179 MDMin: 35 12:48:57 -3354.599818 0.0153 MDMin: 36 12:48:58 -3354.599942 0.0161 MDMin: 37 12:48:59 -3354.600064 0.0183 MDMin: 38 12:49:00 -3354.600166 0.0170 MDMin: 39 12:49:01 -3354.600255 0.0132 MDMin: 40 12:49:02 -3354.600348 0.0123 MDMin: 41 12:49:03 -3354.600444 0.0146 MDMin: 42 12:49:05 -3354.600533 0.0156 MDMin: 43 12:49:06 -3354.600604 0.0131 MDMin: 44 12:49:07 -3354.600671 0.0100 MDMin: 45 12:49:10 -3354.600744 0.0112 MDMin: 46 12:49:13 -3354.600818 0.0130 MDMin: 47 12:49:15 -3354.600880 0.0135 MDMin: 48 12:49:16 -3354.600931 0.0093 MDMin: 49 12:49:17 -3354.600984 0.0088 MDMin: 50 12:49:19 -3354.601042 0.0100 MDMin: 51 12:49:21 -3354.601096 0.0128 MDMin: 52 12:49:24 -3354.601139 0.0105 MDMin: 53 12:49:25 -3354.601177 0.0081 MDMin: 54 12:49:26 -3354.601219 0.0089 MDMin: 55 12:49:28 -3354.601263 0.0127 MDMin: 56 12:49:30 -3354.601298 0.0192 MDMin: 57 12:49:31 -3354.601322 0.0149 MDMin: 58 12:49:32 -3354.601346 0.0137 MDMin: 59 12:49:33 -3354.601374 0.0176 MDMin: 60 12:49:34 -3354.601400 0.0209 MDMin: 61 12:49:35 -3354.601419 0.0150 MDMin: 62 12:49:36 -3354.601439 0.0121 MDMin: 63 12:49:37 -3354.601462 0.0148 MDMin: 64 12:49:38 -3354.601485 0.0190 MDMin: 65 12:49:39 -3354.601502 0.0151 MDMin: 66 12:49:40 -3354.601518 0.0106 MDMin: 67 12:49:41 -3354.601537 0.0121 MDMin: 68 12:49:42 -3354.601558 0.0167 MDMin: 69 12:49:43 -3354.601574 0.0156 MDMin: 70 12:49:44 -3354.601586 0.0096 MDMin: 71 12:49:44 -3354.601602 0.0101 MDMin: 72 12:49:45 -3354.601620 0.0145 MDMin: 73 12:49:46 -3354.601635 0.0162 MDMin: 74 12:49:47 -3354.601645 0.0092 MDMin: 75 12:49:48 -3354.601658 0.0085 MDMin: 76 12:49:49 -3354.601674 0.0123 MDMin: 77 12:49:50 -3354.601687 0.0161 MDMin: 78 12:49:51 -3354.601697 0.0095 MDMin: 79 12:49:52 -3354.601707 0.0074 MDMin: 80 12:49:53 -3354.601720 0.0102 MDMin: 81 12:49:54 -3354.601733 0.0148 MDMin: 82 12:49:55 -3354.601741 0.0107 MDMin: 83 12:49:56 -3354.601749 0.0066 MDMin: 84 12:49:57 -3354.601760 0.0080 MDMin: 85 12:49:58 -3354.601771 0.0127 MDMin: 86 12:49:59 -3354.601780 0.0125 MDMin: 87 12:50:00 -3354.601786 0.0058 MDMin: 88 12:50:01 -3354.601795 0.0061 MDMin: 89 12:50:02 -3354.601805 0.0104 MDMin: 90 12:50:02 -3354.601814 0.0139 MDMin: 91 12:50:03 -3354.601819 0.0055 MDMin: 92 12:50:04 -3354.601826 0.0050 MDMin: 93 12:50:05 -3354.601835 0.0083 MDMin: 94 12:50:06 -3354.601844 0.0134 MDMin: 95 12:50:07 -3354.601849 0.0068 MDMin: 96 12:50:08 -3354.601854 0.0044 MDMin: 97 12:50:09 -3354.601861 0.0063 MDMin: 98 12:50:10 -3354.601869 0.0110 MDMin: 99 12:50:11 -3354.601874 0.0094 MDMin: 100 12:50:12 -3354.601878 0.0035 MDMin: 101 12:50:13 -3354.601884 0.0041 MDMin: 102 12:50:14 -3354.601892 0.0080 MDMin: 103 12:50:14 -3354.601898 0.0122 MDMin: 104 12:50:15 -3354.601901 0.0030 MDMin: 105 12:50:16 -3354.601906 0.0029 MDMin: 106 12:50:17 -3354.601913 0.0058 MDMin: 107 12:50:17 -3354.601919 0.0118 MDMin: 108 12:50:18 -3354.601922 0.0051 MDMin: 109 12:50:19 -3354.601926 0.0026 MDMin: 110 12:50:20 -3354.601931 0.0038 MDMin: 111 12:50:20 -3354.601937 0.0079 MDMin: 112 12:50:21 -3354.601941 0.0093 MDMin: 113 12:50:22 -3354.601943 0.0012 MDMin: 114 12:50:23 -3354.601947 0.0015 MDMin: 115 12:50:24 -3354.601953 0.0034 MDMin: 116 12:50:24 -3354.601960 0.0102 MDMin: 117 12:50:25 -3354.601963 0.0071 MDMin: 118 12:50:26 -3354.601964 0.0011 MDMin: 119 12:50:27 -3354.601968 0.0014 MDMin: 120 12:50:28 -3354.601973 0.0034 MDMin: 121 12:50:28 -3354.601979 0.0095 MDMin: 122 12:50:29 -3354.601981 0.0044 MDMin: 123 12:50:30 -3354.601983 0.0007 Optimization terminated successfully. Current function value: 3354.596807 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5322544840014416 Migration Energy: 0.9409425855415066 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9396248926531143, 1.5346352565268262] [5, 0.9407030475174452, 1.5329773876610489] [6, 0.9409425855415066, 1.5322544840014416] [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: [0.9396248926531143, 0.9407030475174452] Fitting Results: (array([ 0.94183423, -0.14139736]), 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: [0.9407030475174452, 0.9409425855415066] Fitting Results: (array([ 0.94127162, -0.07107172]), 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: [0.9396248926531143, 0.9407030475174452, 0.9409425855415066] Fitting Results: (array([ 0.94158679, -0.12351369]), array([1.71553465e-08]), 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: [1.5346352565268262, 1.5329773876610489] Fitting Results: (array([1.53123798, 0.21742543]), 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: [1.5329773876610489, 1.5322544840014416] Fitting Results: (array([1.53126148, 0.2144879 ]), 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: [1.5346352565268262, 1.5329773876610489, 1.5322544840014416] Fitting Results: (array([1.53124832, 0.21667842]), array([2.9931989e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9412716212888439, 0.0003151651814137235] Vacancy Formation Energy: [1.5312614844690144, 1.3164557737699312e-05] 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" 0.9412716212888439 "source-unit" "eV" "source-std-uncert-value" 0.0003151651814137235 } "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" 3.8900000602006912 "source-unit" "angstrom" } "host-b" { "source-value" 3.8900000602006912 "source-unit" "angstrom" } "host-c" { "source-value" 3.8900000602006912 "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" [ "Pd" ] } } { "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" 1.5312614844690144 "source-unit" "eV" "source-std-uncert-value" 1.3164557737699312e-05 } "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" 3.8900000602006912 "source-unit" "angstrom" } "host-b" { "source-value" 3.8900000602006912 "source-unit" "angstrom" } "host-c" { "source-value" 3.8900000602006912 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.560000019141098 "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" 3.8900000602006912 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8900000602006912 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8900000602006912 "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" [ "Pd" ] } } ]