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: Ba Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_004 bcc [5.034461110830307] 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 17:44:01 -432.790037 0.3536 MDMin: 1 17:44:02 -432.807100 0.3346 MDMin: 2 17:44:03 -432.851824 0.2812 MDMin: 3 17:44:04 -432.908434 0.2050 MDMin: 4 17:44:05 -432.961610 0.1257 MDMin: 5 17:44:06 -433.004869 0.0791 MDMin: 6 17:44:07 -433.038703 0.0602 MDMin: 7 17:44:08 -433.064351 0.0422 MDMin: 8 17:44:09 -433.082470 0.0291 MDMin: 9 17:44:10 -433.093868 0.0201 MDMin: 10 17:44:11 -433.097507 0.0179 MDMin: 11 17:44:13 -433.099788 0.0146 MDMin: 12 17:44:14 -433.100272 0.0137 MDMin: 13 17:44:15 -433.100670 0.0132 MDMin: 14 17:44:16 -433.101023 0.0125 MDMin: 15 17:44:18 -433.101336 0.0120 MDMin: 16 17:44:20 -433.101597 0.0125 MDMin: 17 17:44:22 -433.101807 0.0116 MDMin: 18 17:44:23 -433.101942 0.0121 MDMin: 19 17:44:24 -433.102033 0.0109 MDMin: 20 17:44:26 -433.102119 0.0113 MDMin: 21 17:44:26 -433.102169 0.0110 MDMin: 22 17:44:29 -433.102216 0.0108 MDMin: 23 17:44:30 -433.102262 0.0106 MDMin: 24 17:44:32 -433.102307 0.0104 MDMin: 25 17:44:33 -433.102349 0.0101 MDMin: 26 17:44:35 -433.102389 0.0098 MDMin: 27 17:44:37 -433.102425 0.0094 MDMin: 28 17:44:39 -433.102457 0.0091 MDMin: 29 17:44:40 -433.102475 0.0085 MDMin: 30 17:44:41 -433.102463 0.0084 MDMin: 31 17:44:42 -433.102515 0.0080 MDMin: 32 17:44:43 -433.102525 0.0079 MDMin: 33 17:44:45 -433.102533 0.0077 MDMin: 34 17:44:46 -433.102541 0.0075 MDMin: 35 17:44:48 -433.102550 0.0073 MDMin: 36 17:44:51 -433.102558 0.0071 MDMin: 37 17:44:52 -433.102567 0.0068 MDMin: 38 17:44:55 -433.102576 0.0065 MDMin: 39 17:44:57 -433.102584 0.0062 MDMin: 40 17:44:57 -433.102593 0.0058 MDMin: 41 17:44:58 -433.102600 0.0055 MDMin: 42 17:44:59 -433.102606 0.0052 MDMin: 43 17:45:01 -433.102607 0.0049 MDMin: 44 17:45:03 -433.102613 0.0048 MDMin: 45 17:45:06 -433.102615 0.0048 MDMin: 46 17:45:08 -433.102617 0.0047 MDMin: 47 17:45:09 -433.102619 0.0046 MDMin: 48 17:45:11 -433.102621 0.0045 MDMin: 49 17:45:13 -433.102623 0.0044 MDMin: 50 17:45:15 -433.102625 0.0042 MDMin: 51 17:45:17 -433.102627 0.0041 MDMin: 52 17:45:18 -433.102630 0.0039 MDMin: 53 17:45:19 -433.102632 0.0037 MDMin: 54 17:45:21 -433.102634 0.0036 MDMin: 55 17:45:22 -433.102637 0.0034 MDMin: 56 17:45:24 -433.102638 0.0031 MDMin: 57 17:45:26 -433.102631 0.0032 MDMin: 58 17:45:26 -433.102633 0.0028 MDMin: 59 17:45:27 -433.102642 0.0028 MDMin: 60 17:45:29 -433.102643 0.0028 MDMin: 61 17:45:31 -433.102644 0.0028 MDMin: 62 17:45:33 -433.102644 0.0027 MDMin: 63 17:45:34 -433.102645 0.0027 MDMin: 64 17:45:36 -433.102645 0.0026 MDMin: 65 17:45:37 -433.102646 0.0025 MDMin: 66 17:45:40 -433.102647 0.0024 MDMin: 67 17:45:42 -433.102647 0.0023 MDMin: 68 17:45:43 -433.102648 0.0022 MDMin: 69 17:45:45 -433.102649 0.0021 MDMin: 70 17:45:47 -433.102650 0.0020 MDMin: 71 17:45:49 -433.102650 0.0019 MDMin: 72 17:45:50 -433.102648 0.0018 MDMin: 73 17:45:50 -433.102650 0.0017 MDMin: 74 17:45:52 -433.102652 0.0017 MDMin: 75 17:45:54 -433.102653 0.0017 MDMin: 76 17:45:55 -433.102653 0.0016 MDMin: 77 17:45:56 -433.102653 0.0016 MDMin: 78 17:45:58 -433.102653 0.0016 MDMin: 79 17:45:59 -433.102654 0.0015 MDMin: 80 17:46:00 -433.102654 0.0015 MDMin: 81 17:46:01 -433.102654 0.0014 MDMin: 82 17:46:03 -433.102655 0.0013 MDMin: 83 17:46:05 -433.102655 0.0013 MDMin: 84 17:46:06 -433.102656 0.0012 MDMin: 85 17:46:07 -433.102656 0.0012 MDMin: 86 17:46:07 -433.102656 0.0011 MDMin: 87 17:46:09 -433.102657 0.0011 MDMin: 88 17:46:11 -433.102657 0.0011 MDMin: 89 17:46:14 -433.102658 0.0010 MDMin: 90 17:46:15 -433.102658 0.0010 MDMin: 91 17:46:16 -433.102658 0.0010 Optimization terminated successfully. Current function value: 433.102146 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0847156082046467 Migration Energy: 0.060925684892197296 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:46:27 -750.204688 0.3542 MDMin: 1 17:46:28 -750.221811 0.3352 MDMin: 2 17:46:29 -750.266678 0.2815 MDMin: 3 17:46:31 -750.323429 0.2050 MDMin: 4 17:46:34 -750.376678 0.1253 MDMin: 5 17:46:36 -750.419956 0.0787 MDMin: 6 17:46:38 -750.453785 0.0595 MDMin: 7 17:46:39 -750.479344 0.0418 MDMin: 8 17:46:39 -750.497325 0.0285 MDMin: 9 17:46:40 -750.508707 0.0194 MDMin: 10 17:46:41 -750.512017 0.0189 MDMin: 11 17:46:43 -750.513817 0.0151 MDMin: 12 17:46:44 -750.514987 0.0143 MDMin: 13 17:46:46 -750.515509 0.0138 MDMin: 14 17:46:47 -750.515958 0.0133 MDMin: 15 17:46:51 -750.516399 0.0126 MDMin: 16 17:46:54 -750.516814 0.0121 MDMin: 17 17:46:55 -750.517194 0.0115 MDMin: 18 17:46:57 -750.517524 0.0110 MDMin: 19 17:46:58 -750.517801 0.0105 MDMin: 20 17:47:01 -750.518011 0.0098 MDMin: 21 17:47:02 -750.518106 0.0101 MDMin: 22 17:47:04 -750.518180 0.0092 MDMin: 23 17:47:06 -750.518248 0.0094 MDMin: 24 17:47:07 -750.518277 0.0094 MDMin: 25 17:47:09 -750.518302 0.0093 MDMin: 26 17:47:10 -750.518329 0.0092 MDMin: 27 17:47:12 -750.518355 0.0090 MDMin: 28 17:47:13 -750.518381 0.0089 MDMin: 29 17:47:15 -750.518406 0.0087 MDMin: 30 17:47:17 -750.518429 0.0084 MDMin: 31 17:47:20 -750.518449 0.0082 MDMin: 32 17:47:23 -750.518467 0.0079 MDMin: 33 17:47:25 -750.518482 0.0076 MDMin: 34 17:47:28 -750.518495 0.0072 MDMin: 35 17:47:30 -750.518503 0.0068 MDMin: 36 17:47:32 -750.518484 0.0064 MDMin: 37 17:47:34 -750.518368 0.0061 MDMin: 38 17:47:36 -750.518482 0.0060 MDMin: 39 17:47:39 -750.518521 0.0059 MDMin: 40 17:47:42 -750.518523 0.0058 MDMin: 41 17:47:43 -750.518525 0.0057 MDMin: 42 17:47:44 -750.518526 0.0056 MDMin: 43 17:47:45 -750.518527 0.0055 MDMin: 44 17:47:47 -750.518529 0.0054 MDMin: 45 17:47:48 -750.518530 0.0052 MDMin: 46 17:47:49 -750.518532 0.0051 MDMin: 47 17:47:51 -750.518533 0.0049 MDMin: 48 17:47:52 -750.518534 0.0047 MDMin: 49 17:47:52 -750.518536 0.0045 MDMin: 50 17:47:53 -750.518537 0.0043 MDMin: 51 17:47:55 -750.518538 0.0041 MDMin: 52 17:47:58 -750.518537 0.0038 MDMin: 53 17:48:00 -750.518537 0.0038 MDMin: 54 17:48:02 -750.518539 0.0037 MDMin: 55 17:48:04 -750.518540 0.0037 MDMin: 56 17:48:06 -750.518541 0.0037 MDMin: 57 17:48:08 -750.518541 0.0036 MDMin: 58 17:48:10 -750.518542 0.0036 MDMin: 59 17:48:13 -750.518542 0.0035 MDMin: 60 17:48:16 -750.518542 0.0034 MDMin: 61 17:48:17 -750.518543 0.0033 MDMin: 62 17:48:19 -750.518543 0.0032 MDMin: 63 17:48:20 -750.518544 0.0031 MDMin: 64 17:48:21 -750.518544 0.0030 MDMin: 65 17:48:23 -750.518545 0.0029 MDMin: 66 17:48:25 -750.518545 0.0028 MDMin: 67 17:48:27 -750.518546 0.0027 MDMin: 68 17:48:29 -750.518546 0.0025 MDMin: 69 17:48:30 -750.518542 0.0024 MDMin: 70 17:48:31 -750.518543 0.0023 MDMin: 71 17:48:34 -750.518548 0.0023 MDMin: 72 17:48:35 -750.518548 0.0023 MDMin: 73 17:48:37 -750.518549 0.0022 MDMin: 74 17:48:38 -750.518549 0.0022 MDMin: 75 17:48:39 -750.518549 0.0021 MDMin: 76 17:48:41 -750.518549 0.0021 MDMin: 77 17:48:43 -750.518550 0.0020 MDMin: 78 17:48:45 -750.518550 0.0019 MDMin: 79 17:48:46 -750.518550 0.0019 MDMin: 80 17:48:48 -750.518551 0.0018 MDMin: 81 17:48:50 -750.518551 0.0020 MDMin: 82 17:48:52 -750.518551 0.0017 MDMin: 83 17:48:54 -750.518551 0.0017 MDMin: 84 17:48:56 -750.518550 0.0015 MDMin: 85 17:49:00 -750.518553 0.0015 MDMin: 86 17:49:02 -750.518553 0.0015 MDMin: 87 17:49:03 -750.518553 0.0015 MDMin: 88 17:49:04 -750.518553 0.0014 MDMin: 89 17:49:05 -750.518553 0.0014 MDMin: 90 17:49:07 -750.518554 0.0013 MDMin: 91 17:49:09 -750.518554 0.0013 MDMin: 92 17:49:10 -750.518554 0.0012 MDMin: 93 17:49:12 -750.518555 0.0012 MDMin: 94 17:49:13 -750.518555 0.0011 MDMin: 95 17:49:14 -750.518555 0.0011 MDMin: 96 17:49:15 -750.518555 0.0011 MDMin: 97 17:49:16 -750.518556 0.0011 MDMin: 98 17:49:18 -750.518556 0.0010 MDMin: 99 17:49:19 -750.518556 0.0010 MDMin: 100 17:49:20 -750.518556 0.0010 MDMin: 101 17:49:22 -750.518557 0.0010 MDMin: 102 17:49:24 -750.518557 0.0010 Optimization terminated successfully. Current function value: 750.518049 Iterations: 15 Function evaluations: 30 Formation Energy: 1.072944264922171 Migration Energy: 0.05879141423758938 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:49:36 -1193.178317 0.3544 MDMin: 1 17:49:37 -1193.195472 0.3353 MDMin: 2 17:49:38 -1193.240416 0.2815 MDMin: 3 17:49:40 -1193.297255 0.2048 MDMin: 4 17:49:44 -1193.350579 0.1251 MDMin: 5 17:49:48 -1193.393905 0.0787 MDMin: 6 17:49:50 -1193.427752 0.0594 MDMin: 7 17:49:53 -1193.453278 0.0415 MDMin: 8 17:49:56 -1193.471207 0.0282 MDMin: 9 17:49:59 -1193.482503 0.0191 MDMin: 10 17:50:01 -1193.485667 0.0195 MDMin: 11 17:50:03 -1193.487429 0.0152 MDMin: 12 17:50:04 -1193.488699 0.0144 MDMin: 13 17:50:06 -1193.489297 0.0137 MDMin: 14 17:50:07 -1193.489777 0.0132 MDMin: 15 17:50:08 -1193.490261 0.0126 MDMin: 16 17:50:11 -1193.490731 0.0121 MDMin: 17 17:50:14 -1193.491176 0.0115 MDMin: 18 17:50:16 -1193.491580 0.0110 MDMin: 19 17:50:17 -1193.491938 0.0104 MDMin: 20 17:50:19 -1193.492239 0.0098 MDMin: 21 17:50:21 -1193.492479 0.0095 MDMin: 22 17:50:22 -1193.492597 0.0087 MDMin: 23 17:50:26 -1193.492622 0.0094 MDMin: 24 17:50:27 -1193.492701 0.0090 MDMin: 25 17:50:29 -1193.492758 0.0087 MDMin: 26 17:50:33 -1193.492785 0.0085 MDMin: 27 17:50:35 -1193.492809 0.0084 MDMin: 28 17:50:37 -1193.492835 0.0083 MDMin: 29 17:50:40 -1193.492860 0.0082 MDMin: 30 17:50:42 -1193.492887 0.0080 MDMin: 31 17:50:44 -1193.492912 0.0078 MDMin: 32 17:50:46 -1193.492937 0.0076 MDMin: 33 17:50:47 -1193.492960 0.0074 MDMin: 34 17:50:49 -1193.492980 0.0072 MDMin: 35 17:50:50 -1193.492999 0.0069 MDMin: 36 17:50:53 -1193.493014 0.0066 MDMin: 37 17:50:54 -1193.493027 0.0062 MDMin: 38 17:50:56 -1193.493031 0.0059 MDMin: 39 17:50:58 -1193.492981 0.0055 MDMin: 40 17:51:00 -1193.493020 0.0054 MDMin: 41 17:51:01 -1193.493045 0.0054 MDMin: 42 17:51:02 -1193.493053 0.0053 MDMin: 43 17:51:04 -1193.493055 0.0053 MDMin: 44 17:51:07 -1193.493056 0.0052 MDMin: 45 17:51:09 -1193.493057 0.0051 MDMin: 46 17:51:12 -1193.493059 0.0050 MDMin: 47 17:51:15 -1193.493061 0.0049 MDMin: 48 17:51:17 -1193.493062 0.0048 MDMin: 49 17:51:18 -1193.493064 0.0047 MDMin: 50 17:51:21 -1193.493065 0.0045 MDMin: 51 17:51:23 -1193.493066 0.0044 MDMin: 52 17:51:24 -1193.493068 0.0042 MDMin: 53 17:51:27 -1193.493069 0.0041 MDMin: 54 17:51:29 -1193.493070 0.0039 MDMin: 55 17:51:33 -1193.493069 0.0037 MDMin: 56 17:51:36 -1193.493056 0.0035 MDMin: 57 17:51:39 -1193.493073 0.0034 MDMin: 58 17:51:42 -1193.493074 0.0034 MDMin: 59 17:51:45 -1193.493074 0.0033 MDMin: 60 17:51:48 -1193.493075 0.0033 MDMin: 61 17:51:50 -1193.493075 0.0032 MDMin: 62 17:51:53 -1193.493075 0.0031 MDMin: 63 17:51:55 -1193.493076 0.0030 MDMin: 64 17:51:56 -1193.493076 0.0029 MDMin: 65 17:51:58 -1193.493077 0.0028 MDMin: 66 17:52:00 -1193.493077 0.0027 MDMin: 67 17:52:04 -1193.493078 0.0026 MDMin: 68 17:52:06 -1193.493078 0.0025 MDMin: 69 17:52:08 -1193.493075 0.0023 MDMin: 70 17:52:11 -1193.493076 0.0024 MDMin: 71 17:52:14 -1193.493080 0.0023 MDMin: 72 17:52:17 -1193.493080 0.0022 MDMin: 73 17:52:19 -1193.493080 0.0022 MDMin: 74 17:52:21 -1193.493080 0.0022 MDMin: 75 17:52:23 -1193.493081 0.0021 MDMin: 76 17:52:25 -1193.493081 0.0021 MDMin: 77 17:52:27 -1193.493081 0.0020 MDMin: 78 17:52:28 -1193.493082 0.0019 MDMin: 79 17:52:29 -1193.493082 0.0019 MDMin: 80 17:52:30 -1193.493082 0.0018 MDMin: 81 17:52:32 -1193.493083 0.0017 MDMin: 82 17:52:35 -1193.493083 0.0016 MDMin: 83 17:52:38 -1193.493082 0.0015 MDMin: 84 17:52:42 -1193.493081 0.0015 MDMin: 85 17:52:44 -1193.493084 0.0015 MDMin: 86 17:52:46 -1193.493085 0.0014 MDMin: 87 17:52:49 -1193.493085 0.0014 MDMin: 88 17:52:51 -1193.493085 0.0014 MDMin: 89 17:52:54 -1193.493085 0.0014 MDMin: 90 17:52:56 -1193.493085 0.0013 MDMin: 91 17:52:59 -1193.493086 0.0013 MDMin: 92 17:53:02 -1193.493086 0.0013 MDMin: 93 17:53:06 -1193.493086 0.0012 MDMin: 94 17:53:08 -1193.493087 0.0012 MDMin: 95 17:53:11 -1193.493087 0.0012 MDMin: 96 17:53:13 -1193.493087 0.0011 MDMin: 97 17:53:14 -1193.493087 0.0011 MDMin: 98 17:53:17 -1193.493088 0.0011 MDMin: 99 17:53:19 -1193.493088 0.0011 MDMin: 100 17:53:21 -1193.493088 0.0011 MDMin: 101 17:53:23 -1193.493088 0.0011 MDMin: 102 17:53:26 -1193.493089 0.0010 MDMin: 103 17:53:28 -1193.493089 0.0010 MDMin: 104 17:53:30 -1193.493089 0.0010 MDMin: 105 17:53:32 -1193.493089 0.0010 Optimization terminated successfully. Current function value: 1193.492580 Iterations: 15 Function evaluations: 30 Formation Energy: 1.067329425464095 Migration Energy: 0.05749700958813264 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.060925684892197296, 1.0847156082046467] [6, 0.05879141423758938, 1.072944264922171] [7, 0.05749700958813264, 1.067329425464095] [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: [0.060925684892197296, 0.05879141423758938] Fitting Results: (array([0.05585972, 0.63324514]), 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: [0.05879141423758938, 0.05749700958813264] Fitting Results: (array([0.0552955 , 0.75511694]), 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: [0.060925684892197296, 0.05879141423758938, 0.05749700958813264] Fitting Results: (array([0.05560678, 0.66862014]), array([1.23476188e-08]), 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: [1.0847156082046467, 1.072944264922171] Fitting Results: (array([1.05677484, 3.49259636]), 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: [1.072944264922171, 1.067329425464095] Fitting Results: (array([1.05777978, 3.27552934]), 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: [1.0847156082046467, 1.072944264922171, 1.067329425464095] Fitting Results: (array([1.05722535, 3.42958962]), array([3.917098e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.05529550246779676, 0.00031128226686511634] Vacancy Formation Energy: [1.0577797772519348, 0.0005544277916291751] 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" 0.05529550246779676 "source-unit" "eV" "source-std-uncert-value" 0.00031128226686511634 } "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" 5.034461110830307 "source-unit" "angstrom" } "host-b" { "source-value" 5.034461110830307 "source-unit" "angstrom" } "host-c" { "source-value" 5.034461110830307 "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" [ "Ba" ] } } { "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" 1.0577797772519348 "source-unit" "eV" "source-std-uncert-value" 0.0005544277916291751 } "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" 5.034461110830307 "source-unit" "angstrom" } "host-b" { "source-value" 5.034461110830307 "source-unit" "angstrom" } "host-c" { "source-value" 5.034461110830307 "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" [ "Ba" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.4879340336218805 "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" 5.034461110830307 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.034461110830307 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.034461110830307 "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" [ "Ba" ] } } ]