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: Pb Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Pb__MO_370271093517_001 fcc [4.935544773939999] 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 23:00:52 -515.346947 1.6947 MDMin: 1 23:00:52 -515.565594 1.3829 MDMin: 2 23:00:53 -515.948049 0.6585 MDMin: 3 23:00:53 -516.146805 0.1765 MDMin: 4 23:00:53 -516.211588 0.1688 MDMin: 5 23:00:53 -516.232995 0.1004 MDMin: 6 23:00:54 -516.243403 0.0489 MDMin: 7 23:00:54 -516.250972 0.0403 MDMin: 8 23:00:54 -516.258629 0.0316 MDMin: 9 23:00:54 -516.265728 0.0273 MDMin: 10 23:00:55 -516.271556 0.0575 MDMin: 11 23:00:55 -516.274105 0.0917 MDMin: 12 23:00:55 -516.274518 0.0704 MDMin: 13 23:00:56 -516.275484 0.0209 MDMin: 14 23:00:56 -516.276713 0.0182 MDMin: 15 23:00:56 -516.278140 0.0176 MDMin: 16 23:00:56 -516.279719 0.0164 MDMin: 17 23:00:56 -516.281243 0.0300 MDMin: 18 23:00:57 -516.282206 0.0295 MDMin: 19 23:00:57 -516.282586 0.0141 MDMin: 20 23:00:57 -516.283162 0.0137 MDMin: 21 23:00:57 -516.283897 0.0131 MDMin: 22 23:00:58 -516.284750 0.0120 MDMin: 23 23:00:58 -516.285643 0.0124 MDMin: 24 23:00:58 -516.286341 0.0277 MDMin: 25 23:00:58 -516.286556 0.0103 MDMin: 26 23:00:59 -516.286851 0.0099 MDMin: 27 23:00:59 -516.287225 0.0093 MDMin: 28 23:00:59 -516.287655 0.0089 MDMin: 29 23:00:59 -516.288084 0.0147 MDMin: 30 23:00:59 -516.288336 0.0171 MDMin: 31 23:01:00 -516.288428 0.0078 MDMin: 32 23:01:00 -516.288591 0.0073 MDMin: 33 23:01:00 -516.288800 0.0071 MDMin: 34 23:01:01 -516.289044 0.0066 MDMin: 35 23:01:01 -516.289296 0.0087 MDMin: 36 23:01:01 -516.289476 0.0123 MDMin: 37 23:01:01 -516.289531 0.0056 MDMin: 38 23:01:02 -516.289618 0.0054 MDMin: 39 23:01:02 -516.289739 0.0050 MDMin: 40 23:01:02 -516.289880 0.0048 MDMin: 41 23:01:02 -516.290027 0.0054 MDMin: 42 23:01:03 -516.290133 0.0098 MDMin: 43 23:01:03 -516.290165 0.0040 MDMin: 44 23:01:03 -516.290217 0.0038 MDMin: 45 23:01:03 -516.290283 0.0036 MDMin: 46 23:01:04 -516.290360 0.0035 MDMin: 47 23:01:04 -516.290442 0.0035 MDMin: 48 23:01:04 -516.290506 0.0070 MDMin: 49 23:01:05 -516.290530 0.0029 MDMin: 50 23:01:05 -516.290549 0.0028 MDMin: 51 23:01:05 -516.290576 0.0027 MDMin: 52 23:01:05 -516.290610 0.0026 MDMin: 53 23:01:06 -516.290650 0.0025 MDMin: 54 23:01:06 -516.290690 0.0026 MDMin: 55 23:01:06 -516.290719 0.0041 MDMin: 56 23:01:07 -516.290727 0.0021 MDMin: 57 23:01:07 -516.290741 0.0020 MDMin: 58 23:01:07 -516.290759 0.0019 MDMin: 59 23:01:08 -516.290779 0.0019 MDMin: 60 23:01:08 -516.290799 0.0020 MDMin: 61 23:01:08 -516.290810 0.0024 MDMin: 62 23:01:08 -516.290815 0.0016 MDMin: 63 23:01:09 -516.290823 0.0015 MDMin: 64 23:01:09 -516.290833 0.0014 MDMin: 65 23:01:09 -516.290845 0.0014 MDMin: 66 23:01:10 -516.290856 0.0016 MDMin: 67 23:01:10 -516.290865 0.0017 MDMin: 68 23:01:10 -516.290868 0.0012 MDMin: 69 23:01:10 -516.290873 0.0012 MDMin: 70 23:01:11 -516.290880 0.0011 MDMin: 71 23:01:11 -516.290888 0.0011 MDMin: 72 23:01:11 -516.290896 0.0014 MDMin: 73 23:01:12 -516.290902 0.0023 MDMin: 74 23:01:12 -516.290908 0.0013 MDMin: 75 23:01:12 -516.290909 0.0009 Optimization terminated successfully. Current function value: 516.286497 Iterations: 15 Function evaluations: 30 Formation Energy: 1.94311147128 Migration Energy: 0.723463366177 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:01:19 -1011.913443 1.6953 MDMin: 1 23:01:19 -1012.132270 1.3832 MDMin: 2 23:01:20 -1012.514917 0.6581 MDMin: 3 23:01:20 -1012.713631 0.1765 MDMin: 4 23:01:21 -1012.778305 0.1690 MDMin: 5 23:01:21 -1012.799708 0.0998 MDMin: 6 23:01:22 -1012.810067 0.0490 MDMin: 7 23:01:22 -1012.817511 0.0402 MDMin: 8 23:01:23 -1012.824894 0.0312 MDMin: 9 23:01:23 -1012.831513 0.0280 MDMin: 10 23:01:23 -1012.836641 0.0635 MDMin: 11 23:01:24 -1012.838649 0.0761 MDMin: 12 23:01:24 -1012.838928 0.0579 MDMin: 13 23:01:25 -1012.839661 0.0188 MDMin: 14 23:01:25 -1012.840711 0.0165 MDMin: 15 23:01:26 -1012.841989 0.0159 MDMin: 16 23:01:27 -1012.843450 0.0148 MDMin: 17 23:01:27 -1012.844954 0.0264 MDMin: 18 23:01:27 -1012.846079 0.0356 MDMin: 19 23:01:28 -1012.846476 0.0127 MDMin: 20 23:01:28 -1012.847024 0.0125 MDMin: 21 23:01:29 -1012.847725 0.0121 MDMin: 22 23:01:29 -1012.848548 0.0113 MDMin: 23 23:01:30 -1012.849418 0.0141 MDMin: 24 23:01:30 -1012.850096 0.0291 MDMin: 25 23:01:30 -1012.850358 0.0103 MDMin: 26 23:01:31 -1012.850690 0.0097 MDMin: 27 23:01:31 -1012.851118 0.0095 MDMin: 28 23:01:32 -1012.851623 0.0091 MDMin: 29 23:01:32 -1012.852145 0.0158 MDMin: 30 23:01:33 -1012.852512 0.0188 MDMin: 31 23:01:33 -1012.852661 0.0081 MDMin: 32 23:01:33 -1012.852889 0.0080 MDMin: 33 23:01:34 -1012.853190 0.0076 MDMin: 34 23:01:34 -1012.853553 0.0074 MDMin: 35 23:01:35 -1012.853962 0.0070 MDMin: 36 23:01:35 -1012.854371 0.0079 MDMin: 37 23:01:36 -1012.854666 0.0179 MDMin: 38 23:01:36 -1012.854722 0.0075 MDMin: 39 23:01:37 -1012.854846 0.0063 MDMin: 40 23:01:37 -1012.854993 0.0058 MDMin: 41 23:01:38 -1012.855169 0.0059 MDMin: 42 23:01:38 -1012.855365 0.0056 MDMin: 43 23:01:39 -1012.855549 0.0065 MDMin: 44 23:01:39 -1012.855666 0.0062 MDMin: 45 23:01:40 -1012.855738 0.0050 MDMin: 46 23:01:40 -1012.855833 0.0047 MDMin: 47 23:01:41 -1012.855951 0.0047 MDMin: 48 23:01:41 -1012.856088 0.0044 MDMin: 49 23:01:42 -1012.856220 0.0046 MDMin: 50 23:01:42 -1012.856321 0.0055 MDMin: 51 23:01:42 -1012.856363 0.0039 MDMin: 52 23:01:43 -1012.856423 0.0038 MDMin: 53 23:01:43 -1012.856501 0.0037 MDMin: 54 23:01:44 -1012.856595 0.0035 MDMin: 55 23:01:45 -1012.856699 0.0034 MDMin: 56 23:01:45 -1012.856795 0.0045 MDMin: 57 23:01:46 -1012.856849 0.0048 MDMin: 58 23:01:46 -1012.856863 0.0032 MDMin: 59 23:01:47 -1012.856893 0.0029 MDMin: 60 23:01:47 -1012.856933 0.0029 MDMin: 61 23:01:47 -1012.856982 0.0027 MDMin: 62 23:01:48 -1012.857039 0.0027 MDMin: 63 23:01:48 -1012.857094 0.0033 MDMin: 64 23:01:49 -1012.857127 0.0036 MDMin: 65 23:01:49 -1012.857142 0.0024 MDMin: 66 23:01:50 -1012.857166 0.0023 MDMin: 67 23:01:50 -1012.857197 0.0023 MDMin: 68 23:01:51 -1012.857234 0.0021 MDMin: 69 23:01:51 -1012.857276 0.0022 MDMin: 70 23:01:52 -1012.857316 0.0025 MDMin: 71 23:01:52 -1012.857350 0.0038 MDMin: 72 23:01:53 -1012.857357 0.0022 MDMin: 73 23:01:53 -1012.857371 0.0019 MDMin: 74 23:01:53 -1012.857387 0.0019 MDMin: 75 23:01:54 -1012.857405 0.0018 MDMin: 76 23:01:54 -1012.857424 0.0019 MDMin: 77 23:01:55 -1012.857441 0.0019 MDMin: 78 23:01:55 -1012.857452 0.0018 MDMin: 79 23:01:56 -1012.857461 0.0016 MDMin: 80 23:01:56 -1012.857472 0.0016 MDMin: 81 23:01:57 -1012.857485 0.0015 MDMin: 82 23:01:57 -1012.857499 0.0015 MDMin: 83 23:01:57 -1012.857510 0.0016 MDMin: 84 23:01:58 -1012.857518 0.0014 MDMin: 85 23:01:58 -1012.857524 0.0014 MDMin: 86 23:01:59 -1012.857532 0.0013 MDMin: 87 23:01:59 -1012.857541 0.0013 MDMin: 88 23:02:00 -1012.857551 0.0013 MDMin: 89 23:02:00 -1012.857560 0.0013 MDMin: 90 23:02:01 -1012.857565 0.0012 MDMin: 91 23:02:01 -1012.857569 0.0012 MDMin: 92 23:02:02 -1012.857575 0.0012 MDMin: 93 23:02:02 -1012.857581 0.0011 MDMin: 94 23:02:03 -1012.857588 0.0012 MDMin: 95 23:02:03 -1012.857595 0.0012 MDMin: 96 23:02:03 -1012.857598 0.0011 MDMin: 97 23:02:04 -1012.857601 0.0010 MDMin: 98 23:02:05 -1012.857605 0.0010 MDMin: 99 23:02:05 -1012.857610 0.0010 MDMin: 100 23:02:06 -1012.857615 0.0011 MDMin: 101 23:02:06 -1012.857620 0.0012 MDMin: 102 23:02:07 -1012.857623 0.0010 MDMin: 103 23:02:07 -1012.857625 0.0009 Optimization terminated successfully. Current function value: 1012.853174 Iterations: 15 Function evaluations: 30 Formation Energy: 1.94268877314 Migration Energy: 0.724068595517 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:02:16 -1752.693365 1.6957 MDMin: 1 23:02:16 -1752.912267 1.3834 MDMin: 2 23:02:17 -1753.295020 0.6581 MDMin: 3 23:02:18 -1753.493729 0.1765 MDMin: 4 23:02:18 -1753.558382 0.1691 MDMin: 5 23:02:19 -1753.579763 0.0997 MDMin: 6 23:02:20 -1753.590103 0.0490 MDMin: 7 23:02:20 -1753.597541 0.0403 MDMin: 8 23:02:21 -1753.604918 0.0310 MDMin: 9 23:02:22 -1753.611516 0.0276 MDMin: 10 23:02:23 -1753.616566 0.0625 MDMin: 11 23:02:23 -1753.618467 0.0745 MDMin: 12 23:02:24 -1753.618733 0.0567 MDMin: 13 23:02:25 -1753.619427 0.0189 MDMin: 14 23:02:25 -1753.620415 0.0162 MDMin: 15 23:02:26 -1753.621610 0.0158 MDMin: 16 23:02:27 -1753.622964 0.0143 MDMin: 17 23:02:27 -1753.624336 0.0261 MDMin: 18 23:02:28 -1753.625318 0.0336 MDMin: 19 23:02:29 -1753.625650 0.0120 MDMin: 20 23:02:29 -1753.626150 0.0117 MDMin: 21 23:02:30 -1753.626791 0.0113 MDMin: 22 23:02:30 -1753.627544 0.0103 MDMin: 23 23:02:31 -1753.628344 0.0141 MDMin: 24 23:02:32 -1753.628985 0.0310 MDMin: 25 23:02:32 -1753.629221 0.0092 MDMin: 26 23:02:33 -1753.629514 0.0088 MDMin: 27 23:02:34 -1753.629896 0.0085 MDMin: 28 23:02:35 -1753.630352 0.0083 MDMin: 29 23:02:35 -1753.630844 0.0125 MDMin: 30 23:02:36 -1753.631244 0.0172 MDMin: 31 23:02:37 -1753.631416 0.0073 MDMin: 32 23:02:37 -1753.631614 0.0073 MDMin: 33 23:02:38 -1753.631872 0.0068 MDMin: 34 23:02:39 -1753.632186 0.0068 MDMin: 35 23:02:40 -1753.632529 0.0077 MDMin: 36 23:02:40 -1753.632814 0.0089 MDMin: 37 23:02:41 -1753.632954 0.0061 MDMin: 38 23:02:42 -1753.633088 0.0059 MDMin: 39 23:02:43 -1753.633264 0.0056 MDMin: 40 23:02:43 -1753.633481 0.0056 MDMin: 41 23:02:44 -1753.633728 0.0054 MDMin: 42 23:02:45 -1753.633964 0.0061 MDMin: 43 23:02:46 -1753.634102 0.0065 MDMin: 44 23:02:47 -1753.634183 0.0049 MDMin: 45 23:02:47 -1753.634297 0.0047 MDMin: 46 23:02:48 -1753.634441 0.0046 MDMin: 47 23:02:49 -1753.634623 0.0044 MDMin: 48 23:02:50 -1753.634827 0.0044 MDMin: 49 23:02:50 -1753.635026 0.0061 MDMin: 50 23:02:51 -1753.635125 0.0048 MDMin: 51 23:02:52 -1753.635165 0.0040 MDMin: 52 23:02:53 -1753.635237 0.0038 MDMin: 53 23:02:53 -1753.635333 0.0038 MDMin: 54 23:02:54 -1753.635451 0.0036 MDMin: 55 23:02:55 -1753.635585 0.0036 MDMin: 56 23:02:56 -1753.635712 0.0044 MDMin: 57 23:02:56 -1753.635789 0.0038 MDMin: 58 23:02:57 -1753.635823 0.0033 MDMin: 59 23:02:58 -1753.635878 0.0032 MDMin: 60 23:02:59 -1753.635951 0.0031 MDMin: 61 23:03:00 -1753.636040 0.0030 MDMin: 62 23:03:00 -1753.636143 0.0029 MDMin: 63 23:03:01 -1753.636249 0.0032 MDMin: 64 23:03:02 -1753.636323 0.0038 MDMin: 65 23:03:02 -1753.636340 0.0028 MDMin: 66 23:03:03 -1753.636377 0.0026 MDMin: 67 23:03:04 -1753.636421 0.0026 MDMin: 68 23:03:04 -1753.636474 0.0025 MDMin: 69 23:03:05 -1753.636531 0.0025 MDMin: 70 23:03:06 -1753.636582 0.0028 MDMin: 71 23:03:06 -1753.636612 0.0024 MDMin: 72 23:03:07 -1753.636637 0.0022 MDMin: 73 23:03:08 -1753.636670 0.0022 MDMin: 74 23:03:08 -1753.636710 0.0021 MDMin: 75 23:03:09 -1753.636754 0.0021 MDMin: 76 23:03:10 -1753.636796 0.0029 MDMin: 77 23:03:11 -1753.636821 0.0024 MDMin: 78 23:03:11 -1753.636840 0.0020 MDMin: 79 23:03:12 -1753.636863 0.0019 MDMin: 80 23:03:13 -1753.636893 0.0019 MDMin: 81 23:03:14 -1753.636927 0.0019 MDMin: 82 23:03:15 -1753.636962 0.0028 MDMin: 83 23:03:15 -1753.636984 0.0033 MDMin: 84 23:03:16 -1753.636996 0.0018 MDMin: 85 23:03:17 -1753.637012 0.0017 MDMin: 86 23:03:18 -1753.637034 0.0017 MDMin: 87 23:03:19 -1753.637061 0.0016 MDMin: 88 23:03:19 -1753.637091 0.0018 MDMin: 89 23:03:20 -1753.637120 0.0021 MDMin: 90 23:03:21 -1753.637132 0.0018 MDMin: 91 23:03:22 -1753.637140 0.0015 MDMin: 92 23:03:23 -1753.637153 0.0015 MDMin: 93 23:03:24 -1753.637169 0.0015 MDMin: 94 23:03:25 -1753.637189 0.0015 MDMin: 95 23:03:26 -1753.637210 0.0020 MDMin: 96 23:03:27 -1753.637235 0.0023 MDMin: 97 23:03:27 -1753.637256 0.0034 MDMin: 98 23:03:28 -1753.637268 0.0015 MDMin: 99 23:03:29 -1753.637273 0.0013 MDMin: 100 23:03:30 -1753.637280 0.0013 MDMin: 101 23:03:31 -1753.637291 0.0013 MDMin: 102 23:03:31 -1753.637304 0.0012 MDMin: 103 23:03:32 -1753.637319 0.0012 MDMin: 104 23:03:33 -1753.637336 0.0012 MDMin: 105 23:03:34 -1753.637349 0.0014 MDMin: 106 23:03:34 -1753.637352 0.0011 MDMin: 107 23:03:35 -1753.637358 0.0011 MDMin: 108 23:03:36 -1753.637366 0.0011 MDMin: 109 23:03:36 -1753.637375 0.0011 MDMin: 110 23:03:37 -1753.637386 0.0011 MDMin: 111 23:03:38 -1753.637395 0.0014 MDMin: 112 23:03:39 -1753.637399 0.0010 MDMin: 113 23:03:40 -1753.637402 0.0010 MDMin: 114 23:03:40 -1753.637407 0.0010 Optimization terminated successfully. Current function value: 1753.632945 Iterations: 15 Function evaluations: 30 Formation Energy: 1.94257054227 Migration Energy: 0.724486631926 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7234633661769294, 1.9431114712832596] [5, 0.7240685955166555, 1.942688773144937] [6, 0.724486631926311, 1.9425705422693227] [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: [0.7234633661769294, 0.7240685955166555] Fitting Results: (array([ 0.72470359, -0.07937434]), 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: [0.7240685955166555, 0.724486631926311] Fitting Results: (array([ 0.72506086, -0.12403278]), 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: [0.7234633661769294, 0.7240685955166555, 0.724486631926311] Fitting Results: (array([ 0.72486072, -0.09073089]), array([6.91797926e-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: [1.9431114712832596, 1.942688773144937] Fitting Results: (array([1.94224529, 0.05543582]), 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: [1.942688773144937, 1.9425705422693227] Fitting Results: (array([1.94240814, 0.03507949]), 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: [1.9431114712832596, 1.942688773144937, 1.9425705422693227] Fitting Results: (array([1.94231691, 0.05025925]), array([1.43737847e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7250608577637502, 0.00022324442903125764] Vacancy Formation Energy: [1.9424081372204023, 0.00011495838212267105] FIRE Uncertainty: 6.9950259558e-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" 0.7250608577637502 "source-unit" "eV" "source-std-uncert-value" 0.00022324442903125764 } "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" 4.935544773939999 "source-unit" "angstrom" } "host-b" { "source-value" 4.935544773939999 "source-unit" "angstrom" } "host-c" { "source-value" 4.935544773939999 "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" [ "Pb" ] } } { "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" 1.9424081372204023 "source-unit" "eV" "source-std-uncert-value" 0.00011495838212267105 } "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" 4.935544773939999 "source-unit" "angstrom" } "host-b" { "source-value" 4.935544773939999 "source-unit" "angstrom" } "host-c" { "source-value" 4.935544773939999 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.140440335184646 "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" 4.935544773939999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.935544773939999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.935544773939999 "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" [ "Pb" ] } } ]