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: Cu EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004 fcc [3.6147281453] 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 21:19:00 -896.168375 1.8436 MDMin: 1 21:19:00 -896.406654 1.3087 MDMin: 2 21:19:00 -896.693627 0.3220 MDMin: 3 21:19:00 -896.783389 0.1082 MDMin: 4 21:19:00 -896.803990 0.1494 MDMin: 5 21:19:00 -896.812426 0.0600 MDMin: 6 21:19:01 -896.817793 0.0517 MDMin: 7 21:19:01 -896.822959 0.0498 MDMin: 8 21:19:01 -896.826878 0.0762 MDMin: 9 21:19:01 -896.828947 0.0512 MDMin: 10 21:19:01 -896.830167 0.0287 MDMin: 11 21:19:01 -896.831822 0.0298 MDMin: 12 21:19:02 -896.833367 0.0397 MDMin: 13 21:19:02 -896.834583 0.0533 MDMin: 14 21:19:02 -896.835202 0.0245 MDMin: 15 21:19:02 -896.836038 0.0188 MDMin: 16 21:19:02 -896.836807 0.0232 MDMin: 17 21:19:02 -896.837603 0.0364 MDMin: 18 21:19:03 -896.838310 0.0368 MDMin: 19 21:19:03 -896.838621 0.0145 MDMin: 20 21:19:03 -896.839047 0.0143 MDMin: 21 21:19:03 -896.839573 0.0188 MDMin: 22 21:19:03 -896.840110 0.0292 MDMin: 23 21:19:03 -896.840398 0.0259 MDMin: 24 21:19:04 -896.840565 0.0117 MDMin: 25 21:19:04 -896.840834 0.0105 MDMin: 26 21:19:04 -896.841182 0.0106 MDMin: 27 21:19:04 -896.841588 0.0140 MDMin: 28 21:19:04 -896.841870 0.0251 MDMin: 29 21:19:04 -896.841936 0.0093 MDMin: 30 21:19:05 -896.842087 0.0081 MDMin: 31 21:19:05 -896.842262 0.0098 MDMin: 32 21:19:05 -896.842406 0.0115 MDMin: 33 21:19:05 -896.842498 0.0085 MDMin: 34 21:19:05 -896.842579 0.0063 MDMin: 35 21:19:05 -896.842677 0.0068 MDMin: 36 21:19:06 -896.842784 0.0069 MDMin: 37 21:19:06 -896.842881 0.0101 MDMin: 38 21:19:06 -896.842933 0.0055 MDMin: 39 21:19:06 -896.842979 0.0054 MDMin: 40 21:19:06 -896.843043 0.0046 MDMin: 41 21:19:07 -896.843112 0.0058 MDMin: 42 21:19:07 -896.843169 0.0075 MDMin: 43 21:19:07 -896.843199 0.0045 MDMin: 44 21:19:07 -896.843230 0.0038 MDMin: 45 21:19:07 -896.843268 0.0039 MDMin: 46 21:19:07 -896.843310 0.0041 MDMin: 47 21:19:07 -896.843348 0.0057 MDMin: 48 21:19:08 -896.843365 0.0031 MDMin: 49 21:19:08 -896.843382 0.0031 MDMin: 50 21:19:08 -896.843408 0.0028 MDMin: 51 21:19:08 -896.843435 0.0031 MDMin: 52 21:19:08 -896.843456 0.0041 MDMin: 53 21:19:08 -896.843466 0.0024 MDMin: 54 21:19:09 -896.843479 0.0022 MDMin: 55 21:19:09 -896.843495 0.0021 MDMin: 56 21:19:09 -896.843511 0.0027 MDMin: 57 21:19:09 -896.843526 0.0042 MDMin: 58 21:19:09 -896.843532 0.0018 MDMin: 59 21:19:09 -896.843540 0.0017 MDMin: 60 21:19:10 -896.843551 0.0018 MDMin: 61 21:19:10 -896.843563 0.0027 MDMin: 62 21:19:10 -896.843575 0.0031 MDMin: 63 21:19:10 -896.843581 0.0016 MDMin: 64 21:19:10 -896.843585 0.0013 MDMin: 65 21:19:10 -896.843590 0.0012 MDMin: 66 21:19:11 -896.843597 0.0012 MDMin: 67 21:19:11 -896.843604 0.0017 MDMin: 68 21:19:11 -896.843610 0.0029 MDMin: 69 21:19:11 -896.843612 0.0016 MDMin: 70 21:19:11 -896.843616 0.0010 MDMin: 71 21:19:11 -896.843619 0.0011 MDMin: 72 21:19:12 -896.843622 0.0010 MDMin: 73 21:19:12 -896.843625 0.0009 Optimization terminated successfully. Current function value: 896.839947 Iterations: 15 Function evaluations: 30 Formation Energy: 1.27513011686 Migration Energy: 0.649677903644 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 21:19:16 -1756.161046 1.8476 MDMin: 1 21:19:16 -1756.400268 1.3108 MDMin: 2 21:19:17 -1756.687914 0.3219 MDMin: 3 21:19:17 -1756.777635 0.1080 MDMin: 4 21:19:17 -1756.798386 0.1488 MDMin: 5 21:19:18 -1756.806730 0.0603 MDMin: 6 21:19:18 -1756.811993 0.0518 MDMin: 7 21:19:19 -1756.816924 0.0505 MDMin: 8 21:19:19 -1756.820629 0.0761 MDMin: 9 21:19:20 -1756.822178 0.0422 MDMin: 10 21:19:20 -1756.823343 0.0282 MDMin: 11 21:19:21 -1756.824880 0.0304 MDMin: 12 21:19:21 -1756.826226 0.0414 MDMin: 13 21:19:21 -1756.827186 0.0479 MDMin: 14 21:19:21 -1756.827727 0.0209 MDMin: 15 21:19:22 -1756.828559 0.0179 MDMin: 16 21:19:22 -1756.829322 0.0239 MDMin: 17 21:19:22 -1756.830058 0.0382 MDMin: 18 21:19:22 -1756.830710 0.0329 MDMin: 19 21:19:23 -1756.831036 0.0151 MDMin: 20 21:19:23 -1756.831475 0.0132 MDMin: 21 21:19:23 -1756.832021 0.0215 MDMin: 22 21:19:24 -1756.832569 0.0324 MDMin: 23 21:19:24 -1756.832878 0.0275 MDMin: 24 21:19:24 -1756.833086 0.0114 MDMin: 25 21:19:25 -1756.833397 0.0099 MDMin: 26 21:19:25 -1756.833791 0.0110 MDMin: 27 21:19:25 -1756.834230 0.0218 MDMin: 28 21:19:26 -1756.834505 0.0250 MDMin: 29 21:19:26 -1756.834614 0.0089 MDMin: 30 21:19:26 -1756.834822 0.0082 MDMin: 31 21:19:27 -1756.835102 0.0082 MDMin: 32 21:19:27 -1756.835453 0.0081 MDMin: 33 21:19:28 -1756.835800 0.0211 MDMin: 34 21:19:28 -1756.835960 0.0267 MDMin: 35 21:19:28 -1756.835989 0.0159 MDMin: 36 21:19:29 -1756.836082 0.0074 MDMin: 37 21:19:29 -1756.836187 0.0060 MDMin: 38 21:19:29 -1756.836325 0.0070 MDMin: 39 21:19:30 -1756.836467 0.0112 MDMin: 40 21:19:30 -1756.836570 0.0119 MDMin: 41 21:19:30 -1756.836633 0.0052 MDMin: 42 21:19:31 -1756.836712 0.0057 MDMin: 43 21:19:31 -1756.836811 0.0049 MDMin: 44 21:19:31 -1756.836924 0.0075 MDMin: 45 21:19:32 -1756.837004 0.0081 MDMin: 46 21:19:32 -1756.837041 0.0048 MDMin: 47 21:19:32 -1756.837098 0.0044 MDMin: 48 21:19:32 -1756.837172 0.0044 MDMin: 49 21:19:33 -1756.837256 0.0082 MDMin: 50 21:19:33 -1756.837321 0.0128 MDMin: 51 21:19:33 -1756.837342 0.0039 MDMin: 52 21:19:33 -1756.837383 0.0037 MDMin: 53 21:19:34 -1756.837436 0.0036 MDMin: 54 21:19:34 -1756.837499 0.0044 MDMin: 55 21:19:34 -1756.837561 0.0107 MDMin: 56 21:19:35 -1756.837582 0.0047 MDMin: 57 21:19:35 -1756.837599 0.0030 MDMin: 58 21:19:35 -1756.837625 0.0030 MDMin: 59 21:19:35 -1756.837658 0.0028 MDMin: 60 21:19:35 -1756.837700 0.0041 MDMin: 61 21:19:36 -1756.837731 0.0071 MDMin: 62 21:19:36 -1756.837740 0.0025 MDMin: 63 21:19:36 -1756.837758 0.0024 MDMin: 64 21:19:36 -1756.837780 0.0023 MDMin: 65 21:19:37 -1756.837807 0.0034 MDMin: 66 21:19:37 -1756.837829 0.0058 MDMin: 67 21:19:37 -1756.837836 0.0021 MDMin: 68 21:19:37 -1756.837848 0.0020 MDMin: 69 21:19:38 -1756.837864 0.0019 MDMin: 70 21:19:38 -1756.837884 0.0020 MDMin: 71 21:19:38 -1756.837901 0.0033 MDMin: 72 21:19:38 -1756.837911 0.0033 MDMin: 73 21:19:39 -1756.837914 0.0016 MDMin: 74 21:19:39 -1756.837922 0.0016 MDMin: 75 21:19:39 -1756.837931 0.0016 MDMin: 76 21:19:39 -1756.837942 0.0021 MDMin: 77 21:19:40 -1756.837951 0.0031 MDMin: 78 21:19:40 -1756.837954 0.0013 MDMin: 79 21:19:40 -1756.837960 0.0013 MDMin: 80 21:19:40 -1756.837966 0.0014 MDMin: 81 21:19:41 -1756.837974 0.0024 MDMin: 82 21:19:41 -1756.837979 0.0027 MDMin: 83 21:19:41 -1756.837981 0.0011 MDMin: 84 21:19:41 -1756.837985 0.0012 MDMin: 85 21:19:42 -1756.837991 0.0011 MDMin: 86 21:19:42 -1756.837998 0.0013 MDMin: 87 21:19:42 -1756.838003 0.0020 MDMin: 88 21:19:42 -1756.838005 0.0011 MDMin: 89 21:19:43 -1756.838008 0.0010 Optimization terminated successfully. Current function value: 1756.834318 Iterations: 15 Function evaluations: 30 Formation Energy: 1.27469615229 Migration Energy: 0.650251111211 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 21:19:47 -3039.104185 1.8468 MDMin: 1 21:19:48 -3039.343241 1.3102 MDMin: 2 21:19:48 -3039.630634 0.3215 MDMin: 3 21:19:49 -3039.720234 0.1078 MDMin: 4 21:19:49 -3039.740949 0.1487 MDMin: 5 21:19:50 -3039.749286 0.0602 MDMin: 6 21:19:50 -3039.754566 0.0518 MDMin: 7 21:19:50 -3039.759502 0.0504 MDMin: 8 21:19:51 -3039.763203 0.0763 MDMin: 9 21:19:51 -3039.764723 0.0418 MDMin: 10 21:19:52 -3039.765861 0.0280 MDMin: 11 21:19:52 -3039.767357 0.0304 MDMin: 12 21:19:52 -3039.768635 0.0412 MDMin: 13 21:19:53 -3039.769524 0.0464 MDMin: 14 21:19:53 -3039.770023 0.0197 MDMin: 15 21:19:53 -3039.770790 0.0170 MDMin: 16 21:19:54 -3039.771518 0.0234 MDMin: 17 21:19:54 -3039.772203 0.0379 MDMin: 18 21:19:55 -3039.772785 0.0304 MDMin: 19 21:19:56 -3039.773075 0.0138 MDMin: 20 21:19:57 -3039.773477 0.0124 MDMin: 21 21:19:57 -3039.773972 0.0201 MDMin: 22 21:19:57 -3039.774473 0.0310 MDMin: 23 21:19:58 -3039.774752 0.0264 MDMin: 24 21:19:58 -3039.774932 0.0104 MDMin: 25 21:19:59 -3039.775212 0.0091 MDMin: 26 21:19:59 -3039.775579 0.0099 MDMin: 27 21:20:00 -3039.775986 0.0189 MDMin: 28 21:20:00 -3039.776274 0.0266 MDMin: 29 21:20:00 -3039.776374 0.0081 MDMin: 30 21:20:01 -3039.776569 0.0073 MDMin: 31 21:20:01 -3039.776833 0.0075 MDMin: 32 21:20:02 -3039.777161 0.0102 MDMin: 33 21:20:03 -3039.777465 0.0249 MDMin: 34 21:20:03 -3039.777575 0.0117 MDMin: 35 21:20:04 -3039.777646 0.0061 MDMin: 36 21:20:04 -3039.777778 0.0058 MDMin: 37 21:20:05 -3039.777957 0.0058 MDMin: 38 21:20:05 -3039.778178 0.0051 MDMin: 39 21:20:06 -3039.778432 0.0063 MDMin: 40 21:20:07 -3039.778625 0.0190 MDMin: 41 21:20:08 -3039.778661 0.0054 MDMin: 42 21:20:08 -3039.778748 0.0055 MDMin: 43 21:20:09 -3039.778829 0.0043 MDMin: 44 21:20:10 -3039.778906 0.0049 MDMin: 45 21:20:11 -3039.778984 0.0044 MDMin: 46 21:20:11 -3039.779060 0.0049 MDMin: 47 21:20:12 -3039.779126 0.0058 MDMin: 48 21:20:13 -3039.779185 0.0046 MDMin: 49 21:20:14 -3039.779245 0.0058 MDMin: 50 21:20:14 -3039.779306 0.0054 MDMin: 51 21:20:15 -3039.779361 0.0069 MDMin: 52 21:20:16 -3039.779412 0.0054 MDMin: 53 21:20:16 -3039.779459 0.0054 MDMin: 54 21:20:17 -3039.779507 0.0044 MDMin: 55 21:20:18 -3039.779555 0.0054 MDMin: 56 21:20:18 -3039.779601 0.0049 MDMin: 57 21:20:19 -3039.779642 0.0048 MDMin: 58 21:20:19 -3039.779678 0.0038 MDMin: 59 21:20:20 -3039.779718 0.0038 MDMin: 60 21:20:20 -3039.779758 0.0039 MDMin: 61 21:20:21 -3039.779795 0.0040 MDMin: 62 21:20:21 -3039.779827 0.0036 MDMin: 63 21:20:21 -3039.779858 0.0029 MDMin: 64 21:20:22 -3039.779890 0.0029 MDMin: 65 21:20:22 -3039.779921 0.0029 MDMin: 66 21:20:22 -3039.779952 0.0032 MDMin: 67 21:20:23 -3039.779978 0.0027 MDMin: 68 21:20:23 -3039.780003 0.0026 MDMin: 69 21:20:24 -3039.780030 0.0025 MDMin: 70 21:20:24 -3039.780058 0.0025 MDMin: 71 21:20:24 -3039.780267 0.0025 MDMin: 72 21:20:25 -3039.780289 0.0024 MDMin: 73 21:20:25 -3039.780309 0.0023 MDMin: 74 21:20:26 -3039.780330 0.0022 MDMin: 75 21:20:26 -3039.780351 0.0022 MDMin: 76 21:20:27 -3039.780371 0.0022 MDMin: 77 21:20:27 -3039.780388 0.0021 MDMin: 78 21:20:28 -3039.780403 0.0020 MDMin: 79 21:20:29 -3039.780420 0.0019 MDMin: 80 21:20:29 -3039.780437 0.0019 MDMin: 81 21:20:30 -3039.780452 0.0019 MDMin: 82 21:20:30 -3039.780465 0.0018 MDMin: 83 21:20:31 -3039.780478 0.0017 MDMin: 84 21:20:31 -3039.780491 0.0017 MDMin: 85 21:20:31 -3039.780505 0.0019 MDMin: 86 21:20:32 -3039.780517 0.0021 MDMin: 87 21:20:32 -3039.780527 0.0019 MDMin: 88 21:20:33 -3039.780536 0.0018 MDMin: 89 21:20:33 -3039.780547 0.0019 MDMin: 90 21:20:33 -3039.780558 0.0027 MDMin: 91 21:20:34 -3039.780567 0.0026 MDMin: 92 21:20:34 -3039.780574 0.0021 MDMin: 93 21:20:35 -3039.780582 0.0016 MDMin: 94 21:20:35 -3039.780590 0.0019 MDMin: 95 21:20:35 -3039.780599 0.0022 MDMin: 96 21:20:36 -3039.780607 0.0025 MDMin: 97 21:20:36 -3039.780613 0.0017 MDMin: 98 21:20:37 -3039.780619 0.0015 MDMin: 99 21:20:38 -3039.780626 0.0015 MDMin: 100 21:20:38 -3039.780633 0.0019 MDMin: 101 21:20:38 -3039.780639 0.0019 MDMin: 102 21:20:39 -3039.780644 0.0016 MDMin: 103 21:20:39 -3039.780649 0.0013 MDMin: 104 21:20:40 -3039.780655 0.0013 MDMin: 105 21:20:40 -3039.780662 0.0014 MDMin: 106 21:20:41 -3039.780667 0.0016 MDMin: 107 21:20:42 -3039.780671 0.0011 MDMin: 108 21:20:42 -3039.780675 0.0011 MDMin: 109 21:20:43 -3039.780680 0.0011 MDMin: 110 21:20:44 -3039.780685 0.0012 MDMin: 111 21:20:44 -3039.780690 0.0012 MDMin: 112 21:20:45 -3039.780693 0.0011 MDMin: 113 21:20:46 -3039.780697 0.0010 Optimization terminated successfully. Current function value: 3039.776930 Iterations: 15 Function evaluations: 30 Formation Energy: 1.27451806174 Migration Energy: 0.650447379951 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6496779036435782, 1.2751301168569853] [5, 0.6502511112105367, 1.2746961522859692] [6, 0.6504473799509469, 1.2745180617353071] [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: [0.6496779036435782, 0.6502511112105367] Fitting Results: (array([ 0.65085251, -0.07517476]), 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: [0.6502511112105367, 0.6504473799509469] Fitting Results: (array([ 0.65071698, -0.05823358]), 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: [0.6496779036435782, 0.6502511112105367, 0.6504473799509469] Fitting Results: (array([ 0.6507929 , -0.07086666]), array([9.95541748e-10]), 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: [1.2751301168569853, 1.2746961522859692] Fitting Results: (array([1.27424085, 0.05691339]), 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: [1.2746961522859692, 1.2745180617353071] Fitting Results: (array([1.27427343, 0.05284005]), 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: [1.2751301168569853, 1.2746961522859692, 1.2745180617353071] Fitting Results: (array([1.27425518, 0.05587755]), array([5.75535263e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.650716979869093, 7.941457063374105e-05] Vacancy Formation Energy: [1.274273431858024, 2.458800257058934e-05] FIRE Uncertainty: 1.64722850968e-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" 0.650716979869093 "source-unit" "eV" "source-std-uncert-value" 7.941457063374105e-05 } "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" 3.6147281453 "source-unit" "angstrom" } "host-b" { "source-value" 3.6147281453 "source-unit" "angstrom" } "host-c" { "source-value" 3.6147281453 "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" [ "Cu" ] } } { "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" 1.274273431858024 "source-unit" "eV" "source-std-uncert-value" 2.458800257058934e-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" 3.6147281453 "source-unit" "angstrom" } "host-b" { "source-value" 3.6147281453 "source-unit" "angstrom" } "host-c" { "source-value" 3.6147281453 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.098270662085174 "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" 3.6147281453 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6147281453 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6147281453 "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" [ "Cu" ] } } ]