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 Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_004 fcc [4.935544818639755] 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 11:36:29 -515.347546 1.6938 MDMin: 1 11:36:31 -515.565994 1.3822 MDMin: 2 11:36:31 -515.948137 0.6583 MDMin: 3 11:36:32 -516.146841 0.1763 MDMin: 4 11:36:32 -516.211591 0.1687 MDMin: 5 11:36:33 -516.233013 0.1004 MDMin: 6 11:36:33 -516.243420 0.0488 MDMin: 7 11:36:34 -516.250985 0.0403 MDMin: 8 11:36:34 -516.258639 0.0316 MDMin: 9 11:36:34 -516.265736 0.0273 MDMin: 10 11:36:35 -516.271546 0.0574 MDMin: 11 11:36:35 -516.274123 0.0919 MDMin: 12 11:36:36 -516.274535 0.0705 MDMin: 13 11:36:36 -516.275499 0.0209 MDMin: 14 11:36:37 -516.276728 0.0182 MDMin: 15 11:36:37 -516.278155 0.0176 MDMin: 16 11:36:38 -516.279734 0.0164 MDMin: 17 11:36:38 -516.281257 0.0301 MDMin: 18 11:36:39 -516.282221 0.0296 MDMin: 19 11:36:39 -516.282600 0.0141 MDMin: 20 11:36:40 -516.283176 0.0137 MDMin: 21 11:36:40 -516.283911 0.0131 MDMin: 22 11:36:41 -516.284763 0.0120 MDMin: 23 11:36:41 -516.285651 0.0124 MDMin: 24 11:36:41 -516.286326 0.0279 MDMin: 25 11:36:42 -516.286542 0.0103 MDMin: 26 11:36:42 -516.286839 0.0099 MDMin: 27 11:36:43 -516.287216 0.0093 MDMin: 28 11:36:43 -516.287649 0.0089 MDMin: 29 11:36:43 -516.288081 0.0147 MDMin: 30 11:36:44 -516.288346 0.0171 MDMin: 31 11:36:44 -516.288436 0.0078 MDMin: 32 11:36:45 -516.288598 0.0073 MDMin: 33 11:36:45 -516.288796 0.0071 MDMin: 34 11:36:45 -516.289041 0.0066 MDMin: 35 11:36:45 -516.289294 0.0087 MDMin: 36 11:36:46 -516.289469 0.0121 MDMin: 37 11:36:46 -516.289526 0.0056 MDMin: 38 11:36:47 -516.289619 0.0054 MDMin: 39 11:36:47 -516.289733 0.0051 MDMin: 40 11:36:48 -516.289876 0.0048 MDMin: 41 11:36:48 -516.290024 0.0052 MDMin: 42 11:36:49 -516.290138 0.0098 MDMin: 43 11:36:49 -516.290173 0.0039 MDMin: 44 11:36:50 -516.290222 0.0038 MDMin: 45 11:36:50 -516.290287 0.0036 MDMin: 46 11:36:51 -516.290360 0.0034 MDMin: 47 11:36:51 -516.290437 0.0033 MDMin: 48 11:36:52 -516.290521 0.0034 MDMin: 49 11:36:53 -516.290572 0.0050 MDMin: 50 11:36:54 -516.290580 0.0034 MDMin: 51 11:36:54 -516.290598 0.0027 MDMin: 52 11:36:55 -516.290621 0.0025 MDMin: 53 11:36:56 -516.290645 0.0025 MDMin: 54 11:36:57 -516.290678 0.0023 MDMin: 55 11:36:57 -516.290710 0.0025 MDMin: 56 11:36:58 -516.290732 0.0033 MDMin: 57 11:36:59 -516.290740 0.0020 MDMin: 58 11:37:00 -516.290752 0.0020 MDMin: 59 11:37:00 -516.290767 0.0018 MDMin: 60 11:37:01 -516.290784 0.0019 MDMin: 61 11:37:02 -516.290805 0.0018 MDMin: 62 11:37:02 -516.290818 0.0026 MDMin: 63 11:37:03 -516.290824 0.0015 MDMin: 64 11:37:04 -516.290830 0.0015 MDMin: 65 11:37:04 -516.290840 0.0014 MDMin: 66 11:37:05 -516.290850 0.0014 MDMin: 67 11:37:06 -516.290861 0.0019 MDMin: 68 11:37:07 -516.290874 0.0017 MDMin: 69 11:37:08 -516.290878 0.0014 MDMin: 70 11:37:09 -516.290881 0.0011 MDMin: 71 11:37:11 -516.290885 0.0014 MDMin: 72 11:37:11 -516.290890 0.0014 MDMin: 73 11:37:12 -516.290896 0.0010 Optimization terminated successfully. Current function value: 516.286487 Iterations: 15 Function evaluations: 30 Formation Energy: 1.9431232439114865 Migration Energy: 0.7234611161557041 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:37:20 -1011.914493 1.6938 MDMin: 1 11:37:22 -1012.132980 1.3821 MDMin: 2 11:37:23 -1012.515107 0.6579 MDMin: 3 11:37:25 -1012.713730 0.1763 MDMin: 4 11:37:26 -1012.778346 0.1688 MDMin: 5 11:37:27 -1012.799763 0.0998 MDMin: 6 11:37:27 -1012.810116 0.0489 MDMin: 7 11:37:28 -1012.817550 0.0402 MDMin: 8 11:37:30 -1012.824923 0.0312 MDMin: 9 11:37:31 -1012.831536 0.0280 MDMin: 10 11:37:32 -1012.836639 0.0640 MDMin: 11 11:37:33 -1012.838633 0.0756 MDMin: 12 11:37:34 -1012.838909 0.0576 MDMin: 13 11:37:36 -1012.839638 0.0188 MDMin: 14 11:37:37 -1012.840690 0.0165 MDMin: 15 11:37:38 -1012.841972 0.0159 MDMin: 16 11:37:40 -1012.843435 0.0148 MDMin: 17 11:37:41 -1012.844940 0.0262 MDMin: 18 11:37:43 -1012.846067 0.0354 MDMin: 19 11:37:45 -1012.846467 0.0126 MDMin: 20 11:37:46 -1012.847015 0.0125 MDMin: 21 11:37:48 -1012.847717 0.0120 MDMin: 22 11:37:50 -1012.848541 0.0113 MDMin: 23 11:37:51 -1012.849409 0.0137 MDMin: 24 11:37:52 -1012.850064 0.0282 MDMin: 25 11:37:54 -1012.850329 0.0103 MDMin: 26 11:37:56 -1012.850664 0.0097 MDMin: 27 11:37:57 -1012.851096 0.0094 MDMin: 28 11:37:59 -1012.851605 0.0091 MDMin: 29 11:38:00 -1012.852130 0.0159 MDMin: 30 11:38:02 -1012.852496 0.0188 MDMin: 31 11:38:04 -1012.852645 0.0081 MDMin: 32 11:38:05 -1012.852874 0.0080 MDMin: 33 11:38:06 -1012.853176 0.0076 MDMin: 34 11:38:08 -1012.853528 0.0074 MDMin: 35 11:38:09 -1012.853944 0.0069 MDMin: 36 11:38:10 -1012.854378 0.0077 MDMin: 37 11:38:12 -1012.854697 0.0177 MDMin: 38 11:38:13 -1012.854769 0.0062 MDMin: 39 11:38:15 -1012.854902 0.0062 MDMin: 40 11:38:16 -1012.855064 0.0058 MDMin: 41 11:38:17 -1012.855250 0.0059 MDMin: 42 11:38:18 -1012.855431 0.0060 MDMin: 43 11:38:19 -1012.855585 0.0066 MDMin: 44 11:38:19 -1012.855678 0.0050 MDMin: 45 11:38:20 -1012.855769 0.0049 MDMin: 46 11:38:22 -1012.855878 0.0047 MDMin: 47 11:38:23 -1012.856001 0.0046 MDMin: 48 11:38:25 -1012.856133 0.0044 MDMin: 49 11:38:27 -1012.856238 0.0060 MDMin: 50 11:38:28 -1012.856293 0.0041 MDMin: 51 11:38:30 -1012.856354 0.0039 MDMin: 52 11:38:31 -1012.856428 0.0038 MDMin: 53 11:38:32 -1012.856511 0.0036 MDMin: 54 11:38:33 -1012.856602 0.0042 MDMin: 55 11:38:34 -1012.856668 0.0056 MDMin: 56 11:38:36 -1012.856703 0.0034 MDMin: 57 11:38:37 -1012.856745 0.0032 MDMin: 58 11:38:38 -1012.856797 0.0032 MDMin: 59 11:38:40 -1012.856858 0.0031 MDMin: 60 11:38:42 -1012.856924 0.0033 MDMin: 61 11:38:42 -1012.856971 0.0050 MDMin: 62 11:38:43 -1012.856994 0.0028 MDMin: 63 11:38:44 -1012.857023 0.0026 MDMin: 64 11:38:45 -1012.857059 0.0026 MDMin: 65 11:38:46 -1012.857105 0.0025 MDMin: 66 11:38:47 -1012.857153 0.0027 MDMin: 67 11:38:49 -1012.857195 0.0041 MDMin: 68 11:38:50 -1012.857213 0.0025 MDMin: 69 11:38:52 -1012.857231 0.0022 MDMin: 70 11:38:54 -1012.857253 0.0022 MDMin: 71 11:38:55 -1012.857279 0.0021 MDMin: 72 11:38:57 -1012.857312 0.0022 MDMin: 73 11:38:57 -1012.857341 0.0024 MDMin: 74 11:38:58 -1012.857360 0.0025 MDMin: 75 11:39:00 -1012.857369 0.0019 MDMin: 76 11:39:02 -1012.857383 0.0018 MDMin: 77 11:39:03 -1012.857398 0.0018 MDMin: 78 11:39:04 -1012.857420 0.0017 MDMin: 79 11:39:05 -1012.857443 0.0017 MDMin: 80 11:39:07 -1012.857466 0.0017 MDMin: 81 11:39:08 -1012.857487 0.0027 MDMin: 82 11:39:09 -1012.857492 0.0015 MDMin: 83 11:39:10 -1012.857501 0.0014 MDMin: 84 11:39:12 -1012.857511 0.0015 MDMin: 85 11:39:12 -1012.857522 0.0017 MDMin: 86 11:39:14 -1012.857536 0.0015 MDMin: 87 11:39:15 -1012.857546 0.0018 MDMin: 88 11:39:16 -1012.857550 0.0014 MDMin: 89 11:39:18 -1012.857555 0.0012 MDMin: 90 11:39:18 -1012.857562 0.0012 MDMin: 91 11:39:20 -1012.857571 0.0013 MDMin: 92 11:39:21 -1012.857578 0.0017 MDMin: 93 11:39:22 -1012.857588 0.0014 MDMin: 94 11:39:23 -1012.857592 0.0012 MDMin: 95 11:39:24 -1012.857595 0.0011 MDMin: 96 11:39:25 -1012.857599 0.0010 MDMin: 97 11:39:27 -1012.857604 0.0014 MDMin: 98 11:39:27 -1012.857609 0.0016 MDMin: 99 11:39:28 -1012.857616 0.0011 MDMin: 100 11:39:29 -1012.857620 0.0012 MDMin: 101 11:39:30 -1012.857623 0.0010 Optimization terminated successfully. Current function value: 1012.853175 Iterations: 15 Function evaluations: 30 Formation Energy: 1.942714476060587 Migration Energy: 0.724042632428791 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:39:34 -1752.694608 1.6939 MDMin: 1 11:39:35 -1752.913108 1.3822 MDMin: 2 11:39:36 -1753.295255 0.6579 MDMin: 3 11:39:38 -1753.493873 0.1762 MDMin: 4 11:39:40 -1753.558470 0.1688 MDMin: 5 11:39:42 -1753.579860 0.0997 MDMin: 6 11:39:43 -1753.590191 0.0489 MDMin: 7 11:39:44 -1753.597611 0.0403 MDMin: 8 11:39:45 -1753.604971 0.0311 MDMin: 9 11:39:47 -1753.611557 0.0278 MDMin: 10 11:39:48 -1753.616583 0.0628 MDMin: 11 11:39:50 -1753.618466 0.0744 MDMin: 12 11:39:51 -1753.618728 0.0565 MDMin: 13 11:39:52 -1753.619416 0.0188 MDMin: 14 11:39:54 -1753.620406 0.0161 MDMin: 15 11:39:56 -1753.621603 0.0159 MDMin: 16 11:39:57 -1753.622957 0.0142 MDMin: 17 11:39:59 -1753.624329 0.0259 MDMin: 18 11:40:00 -1753.625311 0.0334 MDMin: 19 11:40:01 -1753.625644 0.0119 MDMin: 20 11:40:03 -1753.626145 0.0117 MDMin: 21 11:40:04 -1753.626787 0.0112 MDMin: 22 11:40:05 -1753.627540 0.0103 MDMin: 23 11:40:06 -1753.628342 0.0139 MDMin: 24 11:40:06 -1753.628981 0.0306 MDMin: 25 11:40:08 -1753.629212 0.0092 MDMin: 26 11:40:08 -1753.629506 0.0088 MDMin: 27 11:40:09 -1753.629888 0.0085 MDMin: 28 11:40:11 -1753.630345 0.0083 MDMin: 29 11:40:12 -1753.630821 0.0127 MDMin: 30 11:40:13 -1753.631222 0.0174 MDMin: 31 11:40:15 -1753.631393 0.0073 MDMin: 32 11:40:16 -1753.631593 0.0072 MDMin: 33 11:40:17 -1753.631855 0.0068 MDMin: 34 11:40:18 -1753.632171 0.0068 MDMin: 35 11:40:20 -1753.632514 0.0077 MDMin: 36 11:40:21 -1753.632802 0.0092 MDMin: 37 11:40:22 -1753.632941 0.0060 MDMin: 38 11:40:24 -1753.633076 0.0059 MDMin: 39 11:40:25 -1753.633255 0.0056 MDMin: 40 11:40:26 -1753.633473 0.0056 MDMin: 41 11:40:27 -1753.633713 0.0055 MDMin: 42 11:40:28 -1753.633948 0.0061 MDMin: 43 11:40:29 -1753.634080 0.0062 MDMin: 44 11:40:31 -1753.634164 0.0049 MDMin: 45 11:40:32 -1753.634280 0.0047 MDMin: 46 11:40:34 -1753.634428 0.0046 MDMin: 47 11:40:35 -1753.634611 0.0044 MDMin: 48 11:40:36 -1753.634809 0.0045 MDMin: 49 11:40:37 -1753.634985 0.0070 MDMin: 50 11:40:39 -1753.635060 0.0043 MDMin: 51 11:40:40 -1753.635123 0.0039 MDMin: 52 11:40:41 -1753.635211 0.0039 MDMin: 53 11:40:42 -1753.635321 0.0037 MDMin: 54 11:40:42 -1753.635450 0.0037 MDMin: 55 11:40:43 -1753.635594 0.0038 MDMin: 56 11:40:44 -1753.635705 0.0041 MDMin: 57 11:40:45 -1753.635748 0.0033 MDMin: 58 11:40:46 -1753.635802 0.0033 MDMin: 59 11:40:47 -1753.635878 0.0031 MDMin: 60 11:40:47 -1753.635967 0.0031 MDMin: 61 11:40:48 -1753.636069 0.0029 MDMin: 62 11:40:48 -1753.636174 0.0032 MDMin: 63 11:40:50 -1753.636234 0.0037 MDMin: 64 11:40:51 -1753.636255 0.0027 MDMin: 65 11:40:51 -1753.636292 0.0027 MDMin: 66 11:40:53 -1753.636343 0.0026 MDMin: 67 11:40:54 -1753.636404 0.0026 MDMin: 68 11:40:55 -1753.636472 0.0024 MDMin: 69 11:40:56 -1753.636538 0.0034 MDMin: 70 11:40:57 -1753.636572 0.0032 MDMin: 71 11:40:59 -1753.636593 0.0023 MDMin: 72 11:41:00 -1753.636624 0.0023 MDMin: 73 11:41:01 -1753.636662 0.0022 MDMin: 74 11:41:02 -1753.636711 0.0022 MDMin: 75 11:41:03 -1753.636763 0.0025 MDMin: 76 11:41:04 -1753.636808 0.0045 MDMin: 77 11:41:04 -1753.636826 0.0020 MDMin: 78 11:41:05 -1753.636845 0.0020 MDMin: 79 11:41:06 -1753.636871 0.0019 MDMin: 80 11:41:06 -1753.636902 0.0019 MDMin: 81 11:41:07 -1753.636939 0.0019 MDMin: 82 11:41:08 -1753.636974 0.0025 MDMin: 83 11:41:09 -1753.636992 0.0020 MDMin: 84 11:41:10 -1753.637004 0.0017 MDMin: 85 11:41:11 -1753.637021 0.0016 MDMin: 86 11:41:13 -1753.637041 0.0017 MDMin: 87 11:41:14 -1753.637069 0.0016 MDMin: 88 11:41:15 -1753.637099 0.0017 MDMin: 89 11:41:16 -1753.637127 0.0019 MDMin: 90 11:41:17 -1753.637145 0.0020 MDMin: 91 11:41:18 -1753.637151 0.0016 MDMin: 92 11:41:19 -1753.637162 0.0014 MDMin: 93 11:41:21 -1753.637176 0.0015 MDMin: 94 11:41:22 -1753.637194 0.0015 MDMin: 95 11:41:23 -1753.637212 0.0018 MDMin: 96 11:41:24 -1753.637231 0.0016 MDMin: 97 11:41:25 -1753.637241 0.0015 MDMin: 98 11:41:26 -1753.637249 0.0013 MDMin: 99 11:41:27 -1753.637258 0.0013 MDMin: 100 11:41:28 -1753.637270 0.0014 MDMin: 101 11:41:29 -1753.637284 0.0017 MDMin: 102 11:41:30 -1753.637300 0.0013 MDMin: 103 11:41:31 -1753.637312 0.0017 MDMin: 104 11:41:32 -1753.637318 0.0012 MDMin: 105 11:41:32 -1753.637325 0.0014 MDMin: 106 11:41:33 -1753.637332 0.0013 MDMin: 107 11:41:34 -1753.637343 0.0011 MDMin: 108 11:41:35 -1753.637354 0.0013 MDMin: 109 11:41:35 -1753.637364 0.0021 MDMin: 110 11:41:36 -1753.637368 0.0012 MDMin: 111 11:41:37 -1753.637373 0.0011 MDMin: 112 11:41:39 -1753.637379 0.0011 MDMin: 113 11:41:39 -1753.637387 0.0011 MDMin: 114 11:41:40 -1753.637395 0.0014 MDMin: 115 11:41:41 -1753.637402 0.0016 MDMin: 116 11:41:41 -1753.637407 0.0011 MDMin: 117 11:41:41 -1753.637411 0.0010 Optimization terminated successfully. Current function value: 1753.632949 Iterations: 15 Function evaluations: 30 Formation Energy: 1.9426405216388503 Migration Energy: 0.7244125524925948 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7234611161557041, 1.9431232439114865] [5, 0.724042632428791, 1.942714476060587] [6, 0.7244125524925948, 1.9426405216388503] [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: [0.7234611161557041, 0.724042632428791] Fitting Results: (array([ 0.72465275, -0.07626443]), 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: [0.724042632428791, 0.7244125524925948] Fitting Results: (array([ 0.72492068, -0.1097565 ]), 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: [0.7234611161557041, 0.724042632428791, 0.7244125524925948] Fitting Results: (array([ 0.72477059, -0.08478139]), array([3.89095491e-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: [1.9431232439114865, 1.942714476060587] Fitting Results: (array([1.9422856, 0.0536089]), 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: [1.942714476060587, 1.9426405216388503] Fitting Results: (array([1.94253894, 0.02194252]), 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: [1.9431232439114865, 1.942714476060587, 1.9426405216388503] Fitting Results: (array([1.94239702, 0.0455562 ]), array([3.47831501e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7249206844483698, 0.00015009512388874935] Vacancy Formation Energy: [1.9425389358947063, 0.0001419132480555696] 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" 0.7249206844483698 "source-unit" "eV" "source-std-uncert-value" 0.00015009512388874935 } "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" 4.935544818639755 "source-unit" "angstrom" } "host-b" { "source-value" 4.935544818639755 "source-unit" "angstrom" } "host-c" { "source-value" 4.935544818639755 "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" 1.9425389358947063 "source-unit" "eV" "source-std-uncert-value" 0.0001419132480555696 } "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" 4.935544818639755 "source-unit" "angstrom" } "host-b" { "source-value" 4.935544818639755 "source-unit" "angstrom" } "host-c" { "source-value" 4.935544818639755 "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" -8.140440335184644 "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" 4.935544818639755 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.935544818639755 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.935544818639755 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