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: Sr LennardJones612_UniversalShifted__MO_959249795837_002 fcc [5.36352866888] 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 00:18:22 -281.092512 2.6388 MDMin: 1 00:18:22 -281.566698 1.8563 MDMin: 2 00:18:22 -282.131472 0.5341 MDMin: 3 00:18:22 -282.277488 0.2032 MDMin: 4 00:18:23 -282.303711 0.0850 MDMin: 5 00:18:23 -282.323723 0.0593 MDMin: 6 00:18:23 -282.339032 0.0444 MDMin: 7 00:18:23 -282.349276 0.0740 MDMin: 8 00:18:23 -282.353611 0.1093 MDMin: 9 00:18:24 -282.354097 0.0697 MDMin: 10 00:18:24 -282.355186 0.0236 MDMin: 11 00:18:24 -282.356766 0.0176 MDMin: 12 00:18:24 -282.358550 0.0165 MDMin: 13 00:18:24 -282.360385 0.0162 MDMin: 14 00:18:24 -282.362179 0.0284 MDMin: 15 00:18:25 -282.363392 0.0560 MDMin: 16 00:18:25 -282.363727 0.0129 MDMin: 17 00:18:25 -282.364204 0.0100 MDMin: 18 00:18:25 -282.364748 0.0103 MDMin: 19 00:18:25 -282.365362 0.0124 MDMin: 20 00:18:25 -282.365930 0.0221 MDMin: 21 00:18:26 -282.366302 0.0277 MDMin: 22 00:18:26 -282.366437 0.0071 MDMin: 23 00:18:26 -282.366636 0.0070 MDMin: 24 00:18:26 -282.366866 0.0066 MDMin: 25 00:18:26 -282.367142 0.0058 MDMin: 26 00:18:27 -282.367413 0.0069 MDMin: 27 00:18:27 -282.367653 0.0163 MDMin: 28 00:18:27 -282.367756 0.0151 MDMin: 29 00:18:27 -282.367782 0.0075 MDMin: 30 00:18:27 -282.367836 0.0041 MDMin: 31 00:18:27 -282.367901 0.0041 MDMin: 32 00:18:28 -282.367982 0.0036 MDMin: 33 00:18:28 -282.368073 0.0038 MDMin: 34 00:18:28 -282.368157 0.0060 MDMin: 35 00:18:28 -282.368223 0.0098 MDMin: 36 00:18:29 -282.368263 0.0028 MDMin: 37 00:18:29 -282.368286 0.0025 MDMin: 38 00:18:29 -282.368312 0.0024 MDMin: 39 00:18:29 -282.368345 0.0027 MDMin: 40 00:18:29 -282.368374 0.0037 MDMin: 41 00:18:29 -282.368402 0.0038 MDMin: 42 00:18:30 -282.368413 0.0019 MDMin: 43 00:18:30 -282.368424 0.0016 MDMin: 44 00:18:30 -282.368437 0.0020 MDMin: 45 00:18:31 -282.368451 0.0024 MDMin: 46 00:18:31 -282.368466 0.0033 MDMin: 47 00:18:31 -282.368478 0.0037 MDMin: 48 00:18:31 -282.368488 0.0014 MDMin: 49 00:18:32 -282.368492 0.0015 MDMin: 50 00:18:32 -282.368499 0.0017 MDMin: 51 00:18:32 -282.368506 0.0020 MDMin: 52 00:18:32 -282.368513 0.0024 MDMin: 53 00:18:33 -282.368519 0.0023 MDMin: 54 00:18:33 -282.368524 0.0017 MDMin: 55 00:18:33 -282.368528 0.0016 MDMin: 56 00:18:33 -282.368532 0.0017 MDMin: 57 00:18:33 -282.368536 0.0019 MDMin: 58 00:18:34 -282.368540 0.0021 MDMin: 59 00:18:34 -282.368544 0.0020 MDMin: 60 00:18:34 -282.368547 0.0017 MDMin: 61 00:18:34 -282.368550 0.0016 MDMin: 62 00:18:34 -282.368552 0.0016 MDMin: 63 00:18:35 -282.368555 0.0016 MDMin: 64 00:18:35 -282.368557 0.0016 MDMin: 65 00:18:35 -282.368559 0.0015 MDMin: 66 00:18:35 -282.368561 0.0015 MDMin: 67 00:18:35 -282.368563 0.0014 MDMin: 68 00:18:35 -282.368565 0.0014 MDMin: 69 00:18:36 -282.368566 0.0014 MDMin: 70 00:18:36 -282.368568 0.0013 MDMin: 71 00:18:36 -282.368569 0.0013 MDMin: 72 00:18:36 -282.368570 0.0012 MDMin: 73 00:18:36 -282.368572 0.0012 MDMin: 74 00:18:37 -282.368573 0.0012 MDMin: 75 00:18:37 -282.368574 0.0012 MDMin: 76 00:18:37 -282.368575 0.0011 MDMin: 77 00:18:37 -282.368576 0.0011 MDMin: 78 00:18:37 -282.368576 0.0011 MDMin: 79 00:18:37 -282.368577 0.0011 MDMin: 80 00:18:38 -282.368578 0.0011 MDMin: 81 00:18:38 -282.368579 0.0006 Optimization terminated successfully. Current function value: 282.363864 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10006457162 Migration Energy: 0.834631189845 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 00:18:41 -553.127267 2.6387 MDMin: 1 00:18:42 -553.601425 1.8562 MDMin: 2 00:18:42 -554.166132 0.5340 MDMin: 3 00:18:42 -554.312076 0.2031 MDMin: 4 00:18:43 -554.338228 0.0850 MDMin: 5 00:18:43 -554.358202 0.0593 MDMin: 6 00:18:43 -554.373543 0.0442 MDMin: 7 00:18:44 -554.383779 0.0741 MDMin: 8 00:18:44 -554.388019 0.1090 MDMin: 9 00:18:44 -554.388448 0.0732 MDMin: 10 00:18:44 -554.389458 0.0255 MDMin: 11 00:18:44 -554.390992 0.0177 MDMin: 12 00:18:45 -554.392734 0.0161 MDMin: 13 00:18:45 -554.394546 0.0158 MDMin: 14 00:18:45 -554.396368 0.0256 MDMin: 15 00:18:45 -554.397732 0.0470 MDMin: 16 00:18:46 -554.398219 0.0200 MDMin: 17 00:18:46 -554.398701 0.0109 MDMin: 18 00:18:46 -554.399270 0.0111 MDMin: 19 00:18:46 -554.399914 0.0129 MDMin: 20 00:18:46 -554.400593 0.0232 MDMin: 21 00:18:47 -554.401120 0.0344 MDMin: 22 00:18:47 -554.401370 0.0123 MDMin: 23 00:18:47 -554.401607 0.0087 MDMin: 24 00:18:47 -554.401900 0.0073 MDMin: 25 00:18:48 -554.402255 0.0081 MDMin: 26 00:18:48 -554.402620 0.0085 MDMin: 27 00:18:48 -554.402989 0.0164 MDMin: 28 00:18:48 -554.403221 0.0173 MDMin: 29 00:18:49 -554.403320 0.0056 MDMin: 30 00:18:49 -554.403455 0.0054 MDMin: 31 00:18:49 -554.403618 0.0051 MDMin: 32 00:18:49 -554.403815 0.0051 MDMin: 33 00:18:49 -554.404008 0.0070 MDMin: 34 00:18:50 -554.404187 0.0147 MDMin: 35 00:18:50 -554.404275 0.0085 MDMin: 36 00:18:50 -554.404319 0.0039 MDMin: 37 00:18:50 -554.404379 0.0038 MDMin: 38 00:18:51 -554.404457 0.0036 MDMin: 39 00:18:51 -554.404551 0.0035 MDMin: 40 00:18:51 -554.404644 0.0047 MDMin: 41 00:18:51 -554.404740 0.0074 MDMin: 42 00:18:52 -554.404796 0.0087 MDMin: 43 00:18:52 -554.404831 0.0028 MDMin: 44 00:18:52 -554.404861 0.0027 MDMin: 45 00:18:52 -554.404899 0.0025 MDMin: 46 00:18:52 -554.404940 0.0025 MDMin: 47 00:18:53 -554.404982 0.0030 MDMin: 48 00:18:53 -554.405023 0.0056 MDMin: 49 00:18:53 -554.405041 0.0029 MDMin: 50 00:18:54 -554.405056 0.0019 MDMin: 51 00:18:54 -554.405074 0.0019 MDMin: 52 00:18:54 -554.405094 0.0020 MDMin: 53 00:18:54 -554.405119 0.0027 MDMin: 54 00:18:55 -554.405140 0.0037 MDMin: 55 00:18:55 -554.405159 0.0044 MDMin: 56 00:18:55 -554.405168 0.0015 MDMin: 57 00:18:56 -554.405176 0.0016 MDMin: 58 00:18:56 -554.405188 0.0017 MDMin: 59 00:18:56 -554.405201 0.0023 MDMin: 60 00:18:56 -554.405214 0.0031 MDMin: 61 00:18:57 -554.405228 0.0035 MDMin: 62 00:18:57 -554.405235 0.0018 MDMin: 63 00:18:57 -554.405242 0.0011 MDMin: 64 00:18:58 -554.405248 0.0014 MDMin: 65 00:18:58 -554.405256 0.0019 MDMin: 66 00:18:59 -554.405264 0.0025 MDMin: 67 00:18:59 -554.405272 0.0030 MDMin: 68 00:18:59 -554.405278 0.0022 MDMin: 69 00:18:59 -554.405282 0.0015 MDMin: 70 00:19:00 -554.405287 0.0016 MDMin: 71 00:19:00 -554.405290 0.0018 MDMin: 72 00:19:00 -554.405295 0.0020 MDMin: 73 00:19:00 -554.405299 0.0021 MDMin: 74 00:19:01 -554.405303 0.0010 MDMin: 75 00:19:01 -554.405305 0.0012 MDMin: 76 00:19:01 -554.405309 0.0015 MDMin: 77 00:19:01 -554.405311 0.0017 MDMin: 78 00:19:02 -554.405314 0.0017 MDMin: 79 00:19:02 -554.405316 0.0016 MDMin: 80 00:19:02 -554.405318 0.0015 MDMin: 81 00:19:02 -554.405320 0.0015 MDMin: 82 00:19:03 -554.405322 0.0014 MDMin: 83 00:19:03 -554.405324 0.0014 MDMin: 84 00:19:03 -554.405325 0.0014 MDMin: 85 00:19:04 -554.405328 0.0014 MDMin: 86 00:19:04 -554.405329 0.0014 MDMin: 87 00:19:04 -554.405331 0.0009 Optimization terminated successfully. Current function value: 554.400604 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10001479447 Migration Energy: 0.832641415805 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 00:19:08 -958.948992 2.6395 MDMin: 1 00:19:09 -959.423410 1.8566 MDMin: 2 00:19:09 -959.988297 0.5341 MDMin: 3 00:19:10 -960.134305 0.2031 MDMin: 4 00:19:10 -960.160465 0.0849 MDMin: 5 00:19:10 -960.180432 0.0593 MDMin: 6 00:19:11 -960.195752 0.0442 MDMin: 7 00:19:11 -960.206001 0.0741 MDMin: 8 00:19:12 -960.210257 0.1090 MDMin: 9 00:19:12 -960.210692 0.0729 MDMin: 10 00:19:12 -960.211711 0.0253 MDMin: 11 00:19:13 -960.213249 0.0177 MDMin: 12 00:19:13 -960.214984 0.0161 MDMin: 13 00:19:14 -960.216794 0.0158 MDMin: 14 00:19:14 -960.218598 0.0260 MDMin: 15 00:19:14 -960.219918 0.0478 MDMin: 16 00:19:15 -960.220383 0.0182 MDMin: 17 00:19:15 -960.220868 0.0108 MDMin: 18 00:19:16 -960.221438 0.0110 MDMin: 19 00:19:16 -960.222105 0.0134 MDMin: 20 00:19:16 -960.222764 0.0245 MDMin: 21 00:19:17 -960.223278 0.0343 MDMin: 22 00:19:17 -960.223518 0.0105 MDMin: 23 00:19:18 -960.223774 0.0087 MDMin: 24 00:19:18 -960.224085 0.0072 MDMin: 25 00:19:19 -960.224465 0.0081 MDMin: 26 00:19:19 -960.224863 0.0089 MDMin: 27 00:19:19 -960.225252 0.0180 MDMin: 28 00:19:20 -960.225504 0.0185 MDMin: 29 00:19:20 -960.225611 0.0056 MDMin: 30 00:19:21 -960.225763 0.0054 MDMin: 31 00:19:21 -960.225956 0.0051 MDMin: 32 00:19:22 -960.226177 0.0050 MDMin: 33 00:19:22 -960.226427 0.0055 MDMin: 34 00:19:22 -960.226660 0.0099 MDMin: 35 00:19:23 -960.226827 0.0155 MDMin: 36 00:19:24 -960.226926 0.0049 MDMin: 37 00:19:24 -960.227011 0.0039 MDMin: 38 00:19:24 -960.227110 0.0036 MDMin: 39 00:19:25 -960.227224 0.0038 MDMin: 40 00:19:25 -960.227338 0.0048 MDMin: 41 00:19:25 -960.227450 0.0100 MDMin: 42 00:19:26 -960.227509 0.0059 MDMin: 43 00:19:26 -960.227545 0.0030 MDMin: 44 00:19:27 -960.227592 0.0028 MDMin: 45 00:19:27 -960.227654 0.0027 MDMin: 46 00:19:28 -960.227719 0.0031 MDMin: 47 00:19:28 -960.227792 0.0066 MDMin: 48 00:19:29 -960.227841 0.0087 MDMin: 49 00:19:29 -960.227862 0.0024 MDMin: 50 00:19:29 -960.227892 0.0023 MDMin: 51 00:19:30 -960.227929 0.0022 MDMin: 52 00:19:30 -960.227976 0.0026 MDMin: 53 00:19:30 -960.228025 0.0039 MDMin: 54 00:19:31 -960.228076 0.0066 MDMin: 55 00:19:31 -960.228109 0.0090 MDMin: 56 00:19:31 -960.228149 0.0022 MDMin: 57 00:19:32 -960.228168 0.0017 MDMin: 58 00:19:32 -960.228190 0.0017 MDMin: 59 00:19:33 -960.228214 0.0023 MDMin: 60 00:19:33 -960.228242 0.0045 MDMin: 61 00:19:33 -960.228261 0.0071 MDMin: 62 00:19:34 -960.228274 0.0030 MDMin: 63 00:19:34 -960.228286 0.0018 MDMin: 64 00:19:35 -960.228298 0.0022 MDMin: 65 00:19:35 -960.228315 0.0034 MDMin: 66 00:19:35 -960.228331 0.0061 MDMin: 67 00:19:36 -960.228344 0.0070 MDMin: 68 00:19:36 -960.228351 0.0026 MDMin: 69 00:19:37 -960.228359 0.0017 MDMin: 70 00:19:37 -960.228370 0.0020 MDMin: 71 00:19:38 -960.228381 0.0032 MDMin: 72 00:19:38 -960.228394 0.0057 MDMin: 73 00:19:38 -960.228402 0.0061 MDMin: 74 00:19:39 -960.228408 0.0020 MDMin: 75 00:19:39 -960.228414 0.0014 MDMin: 76 00:19:40 -960.228421 0.0017 MDMin: 77 00:19:40 -960.228430 0.0027 MDMin: 78 00:19:40 -960.228438 0.0046 MDMin: 79 00:19:41 -960.228446 0.0047 MDMin: 80 00:19:41 -960.228450 0.0018 MDMin: 81 00:19:42 -960.228455 0.0014 MDMin: 82 00:19:42 -960.228459 0.0016 MDMin: 83 00:19:43 -960.228466 0.0022 MDMin: 84 00:19:43 -960.228472 0.0036 MDMin: 85 00:19:44 -960.228478 0.0039 MDMin: 86 00:19:44 -960.228481 0.0023 MDMin: 87 00:19:45 -960.228485 0.0015 MDMin: 88 00:19:45 -960.228488 0.0015 MDMin: 89 00:19:46 -960.228493 0.0019 MDMin: 90 00:19:46 -960.228497 0.0027 MDMin: 91 00:19:46 -960.228501 0.0029 MDMin: 92 00:19:47 -960.228504 0.0021 MDMin: 93 00:19:47 -960.228506 0.0015 MDMin: 94 00:19:48 -960.228510 0.0015 MDMin: 95 00:19:48 -960.228512 0.0017 MDMin: 96 00:19:49 -960.228516 0.0020 MDMin: 97 00:19:49 -960.228518 0.0021 MDMin: 98 00:19:49 -960.228521 0.0018 MDMin: 99 00:19:50 -960.228523 0.0017 MDMin: 100 00:19:50 -960.228525 0.0017 MDMin: 101 00:19:51 -960.228527 0.0017 MDMin: 102 00:19:51 -960.228530 0.0015 MDMin: 103 00:19:52 -960.228532 0.0014 MDMin: 104 00:19:52 -960.228533 0.0015 MDMin: 105 00:19:52 -960.228536 0.0015 MDMin: 106 00:19:53 -960.228537 0.0015 MDMin: 107 00:19:53 -960.228539 0.0015 MDMin: 108 00:19:54 -960.228540 0.0015 MDMin: 109 00:19:54 -960.228543 0.0010 MDMin: 110 00:19:55 -960.228543 0.0013 MDMin: 111 00:19:55 -960.228545 0.0016 MDMin: 112 00:19:56 -960.228546 0.0014 MDMin: 113 00:19:56 -960.228548 0.0013 MDMin: 114 00:19:56 -960.228549 0.0013 MDMin: 115 00:19:57 -960.228550 0.0014 MDMin: 116 00:19:57 -960.228551 0.0015 MDMin: 117 00:19:58 -960.228552 0.0015 MDMin: 118 00:19:58 -960.228554 0.0015 MDMin: 119 00:19:59 -960.228554 0.0014 MDMin: 120 00:19:59 -960.228556 0.0004 Optimization terminated successfully. Current function value: 960.223811 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10000255623 Migration Energy: 0.83170388587 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8346311898447425, 1.1000645716179633] [5, 0.8326414158046873, 1.100014794465551] [6, 0.8317038858698425, 1.1000025562290148] [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: [0.8346311898447425, 0.8326414158046873] Fitting Results: (array([0.83055378, 0.26095397]), 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: [0.8326414158046873, 0.8317038858698425] Fitting Results: (array([0.83041607, 0.27816822]), 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: [0.8346311898447425, 0.8326414158046873, 0.8317038858698425] Fitting Results: (array([0.83049322, 0.26533152]), array([1.02789403e-09]), 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: [1.1000645716179633, 1.100014794465551] Fitting Results: (array([1.09996257, 0.00652815]), 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: [1.100014794465551, 1.1000025562290148] Fitting Results: (array([1.09998575, 0.00363113]), 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: [1.1000645716179633, 1.100014794465551, 1.1000025562290148] Fitting Results: (array([1.09997276, 0.00579144]), array([2.91123272e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8304160700252754, 8.473904247528543e-05] Vacancy Formation Energy: [1.099985745464542, 2.7988493819391178e-05] FIRE Uncertainty: 2.47950807761e-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" 0.8304160700252754 "source-unit" "eV" "source-std-uncert-value" 8.473904247528543e-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" 5.36352866888 "source-unit" "angstrom" } "host-b" { "source-value" 5.36352866888 "source-unit" "angstrom" } "host-c" { "source-value" 5.36352866888 "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" [ "Sr" ] } } { "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" 1.099985745464542 "source-unit" "eV" "source-std-uncert-value" 2.7988493819391178e-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" 5.36352866888 "source-unit" "angstrom" } "host-b" { "source-value" 5.36352866888 "source-unit" "angstrom" } "host-c" { "source-value" 5.36352866888 "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" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" -4.4595852494547685 "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" 5.36352866888 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.36352866888 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.36352866888 "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" [ "Sr" ] } } ]