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: Au Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000 fcc [4.080000087618828] 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 11:45:16 -968.796099 3.1282 MDMin: 1 11:45:19 -969.395177 1.7145 MDMin: 2 11:45:21 -969.784787 0.3022 MDMin: 3 11:45:24 -969.853828 0.2223 MDMin: 4 11:45:27 -969.886854 0.1144 MDMin: 5 11:45:29 -969.898342 0.2016 MDMin: 6 11:45:34 -969.908727 0.0498 MDMin: 7 11:45:39 -969.913275 0.0353 MDMin: 8 11:45:42 -969.917931 0.0433 MDMin: 9 11:45:45 -969.922029 0.0602 MDMin: 10 11:45:46 -969.924363 0.0934 MDMin: 11 11:45:47 -969.924991 0.0276 MDMin: 12 11:45:49 -969.926119 0.0207 MDMin: 13 11:45:57 -969.927423 0.0191 MDMin: 14 11:46:04 -969.928790 0.0270 MDMin: 15 11:46:11 -969.929947 0.0381 MDMin: 16 11:46:19 -969.930538 0.0334 MDMin: 17 11:46:28 -969.930941 0.0133 MDMin: 18 11:46:30 -969.931447 0.0116 MDMin: 19 11:46:36 -969.932042 0.0178 MDMin: 20 11:46:38 -969.932648 0.0310 MDMin: 21 11:46:40 -969.933081 0.0465 MDMin: 22 11:46:45 -969.933261 0.0134 MDMin: 23 11:46:52 -969.933497 0.0089 MDMin: 24 11:47:02 -969.933792 0.0105 MDMin: 25 11:47:11 -969.934119 0.0181 MDMin: 26 11:47:22 -969.934400 0.0349 MDMin: 27 11:47:24 -969.934526 0.0165 MDMin: 28 11:47:26 -969.934629 0.0068 MDMin: 29 11:47:33 -969.934766 0.0067 MDMin: 30 11:47:43 -969.934935 0.0066 MDMin: 31 11:47:50 -969.935118 0.0118 MDMin: 32 11:47:57 -969.935274 0.0251 MDMin: 33 11:48:04 -969.935333 0.0095 MDMin: 34 11:48:18 -969.935382 0.0045 MDMin: 35 11:48:26 -969.935450 0.0046 MDMin: 36 11:48:28 -969.935533 0.0043 MDMin: 37 11:48:37 -969.935625 0.0062 MDMin: 38 11:48:51 -969.935709 0.0152 MDMin: 39 11:48:58 -969.935743 0.0108 MDMin: 40 11:49:05 -969.935758 0.0034 MDMin: 41 11:49:12 -969.935785 0.0029 MDMin: 42 11:49:18 -969.935820 0.0029 MDMin: 43 11:49:25 -969.935861 0.0029 MDMin: 44 11:49:30 -969.935904 0.0061 MDMin: 45 11:49:33 -969.935935 0.0122 MDMin: 46 11:49:40 -969.935942 0.0034 MDMin: 47 11:49:46 -969.935955 0.0022 MDMin: 48 11:49:52 -969.935972 0.0022 MDMin: 49 11:49:58 -969.935990 0.0030 MDMin: 50 11:50:03 -969.936008 0.0049 MDMin: 51 11:50:09 -969.936018 0.0058 MDMin: 52 11:50:15 -969.936024 0.0033 MDMin: 53 11:50:22 -969.936032 0.0037 MDMin: 54 11:50:26 -969.936041 0.0064 MDMin: 55 11:50:30 -969.936050 0.0111 MDMin: 56 11:50:34 -969.936055 0.0057 MDMin: 57 11:50:38 -969.936059 0.0024 MDMin: 58 11:50:41 -969.936064 0.0026 MDMin: 59 11:50:44 -969.936071 0.0046 MDMin: 60 11:50:47 -969.936078 0.0088 MDMin: 61 11:50:51 -969.936082 0.0058 MDMin: 62 11:50:53 -969.936085 0.0014 MDMin: 63 11:50:56 -969.936089 0.0013 MDMin: 64 11:50:59 -969.936094 0.0023 MDMin: 65 11:51:02 -969.936100 0.0056 MDMin: 66 11:51:05 -969.936105 0.0085 MDMin: 67 11:51:08 -969.936106 0.0015 MDMin: 68 11:51:10 -969.936109 0.0013 MDMin: 69 11:51:14 -969.936113 0.0021 MDMin: 70 11:51:18 -969.936118 0.0046 MDMin: 71 11:51:21 -969.936121 0.0058 MDMin: 72 11:51:23 -969.936123 0.0005 Optimization terminated successfully. Current function value: 969.932995 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0495938691714173 Migration Energy: 0.5674112710034933 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:51:38 -1898.425348 3.1573 MDMin: 1 11:51:39 -1899.034177 1.7208 MDMin: 2 11:51:40 -1899.424892 0.3066 MDMin: 3 11:51:41 -1899.493901 0.2190 MDMin: 4 11:51:42 -1899.528014 0.1056 MDMin: 5 11:51:43 -1899.539637 0.2082 MDMin: 6 11:51:44 -1899.550484 0.0512 MDMin: 7 11:51:46 -1899.554754 0.0357 MDMin: 8 11:51:46 -1899.559034 0.0455 MDMin: 9 11:51:47 -1899.562669 0.0641 MDMin: 10 11:51:48 -1899.564601 0.0855 MDMin: 11 11:51:49 -1899.565214 0.0241 MDMin: 12 11:51:51 -1899.566254 0.0189 MDMin: 13 11:51:52 -1899.567487 0.0178 MDMin: 14 11:51:53 -1899.568806 0.0261 MDMin: 15 11:51:54 -1899.569964 0.0382 MDMin: 16 11:51:55 -1899.570564 0.0387 MDMin: 17 11:51:58 -1899.570930 0.0121 MDMin: 18 11:52:00 -1899.571425 0.0109 MDMin: 19 11:52:04 -1899.572035 0.0121 MDMin: 20 11:52:07 -1899.572701 0.0201 MDMin: 21 11:52:10 -1899.573275 0.0410 MDMin: 22 11:52:12 -1899.573545 0.0232 MDMin: 23 11:52:14 -1899.573761 0.0107 MDMin: 24 11:52:17 -1899.574045 0.0107 MDMin: 25 11:52:20 -1899.574389 0.0141 MDMin: 26 11:52:23 -1899.574750 0.0263 MDMin: 27 11:52:25 -1899.575014 0.0350 MDMin: 28 11:52:27 -1899.575134 0.0073 MDMin: 29 11:52:29 -1899.575296 0.0072 MDMin: 30 11:52:31 -1899.575509 0.0064 MDMin: 31 11:52:32 -1899.575760 0.0089 MDMin: 32 11:52:33 -1899.576021 0.0205 MDMin: 33 11:52:34 -1899.576202 0.0320 MDMin: 34 11:52:35 -1899.576256 0.0059 MDMin: 35 11:52:36 -1899.576356 0.0051 MDMin: 36 11:52:37 -1899.576485 0.0054 MDMin: 37 11:52:38 -1899.576635 0.0073 MDMin: 38 11:52:39 -1899.576788 0.0166 MDMin: 39 11:52:41 -1899.576884 0.0235 MDMin: 40 11:52:43 -1899.576915 0.0043 MDMin: 41 11:52:45 -1899.576973 0.0043 MDMin: 42 11:52:47 -1899.577048 0.0038 MDMin: 43 11:52:48 -1899.577136 0.0057 MDMin: 44 11:52:50 -1899.577226 0.0128 MDMin: 45 11:52:51 -1899.577285 0.0180 MDMin: 46 11:52:52 -1899.577305 0.0034 MDMin: 47 11:52:53 -1899.577341 0.0030 MDMin: 48 11:52:56 -1899.577387 0.0047 MDMin: 49 11:52:57 -1899.577441 0.0138 MDMin: 50 11:52:59 -1899.577488 0.0390 MDMin: 51 11:53:01 -1899.577500 0.0054 MDMin: 52 11:53:02 -1899.577518 0.0036 MDMin: 53 11:53:04 -1899.577544 0.0052 MDMin: 54 11:53:06 -1899.577576 0.0116 MDMin: 55 11:53:09 -1899.577605 0.0267 MDMin: 56 11:53:12 -1899.577617 0.0122 MDMin: 57 11:53:15 -1899.577627 0.0030 MDMin: 58 11:53:18 -1899.577643 0.0030 MDMin: 59 11:53:22 -1899.577664 0.0054 MDMin: 60 11:53:24 -1899.577687 0.0135 MDMin: 61 11:53:25 -1899.577705 0.0250 MDMin: 62 11:53:27 -1899.577711 0.0024 MDMin: 63 11:53:28 -1899.577722 0.0022 MDMin: 64 11:53:29 -1899.577737 0.0038 MDMin: 65 11:53:30 -1899.577754 0.0096 MDMin: 66 11:53:31 -1899.577769 0.0212 MDMin: 67 11:53:32 -1899.577774 0.0015 MDMin: 68 11:53:33 -1899.577782 0.0015 MDMin: 69 11:53:34 -1899.577793 0.0019 MDMin: 70 11:53:35 -1899.577806 0.0047 MDMin: 71 11:53:36 -1899.577820 0.0141 MDMin: 72 11:53:38 -1899.577827 0.0148 MDMin: 73 11:53:39 -1899.577829 0.0061 MDMin: 74 11:53:41 -1899.577834 0.0037 MDMin: 75 11:53:44 -1899.577840 0.0041 MDMin: 76 11:53:45 -1899.577847 0.0065 MDMin: 77 11:53:46 -1899.577854 0.0096 MDMin: 78 11:53:48 -1899.577858 0.0055 MDMin: 79 11:53:50 -1899.577862 0.0031 MDMin: 80 11:53:51 -1899.577867 0.0033 MDMin: 81 11:53:52 -1899.577873 0.0054 MDMin: 82 11:53:54 -1899.577878 0.0084 MDMin: 83 11:53:57 -1899.577882 0.0052 MDMin: 84 11:53:59 -1899.577885 0.0025 MDMin: 85 11:54:01 -1899.577889 0.0026 MDMin: 86 11:54:03 -1899.577893 0.0041 MDMin: 87 11:54:03 -1899.577898 0.0070 MDMin: 88 11:54:04 -1899.577901 0.0053 MDMin: 89 11:54:05 -1899.577904 0.0017 MDMin: 90 11:54:06 -1899.577907 0.0016 MDMin: 91 11:54:07 -1899.577911 0.0026 MDMin: 92 11:54:09 -1899.577915 0.0051 MDMin: 93 11:54:11 -1899.577918 0.0056 MDMin: 94 11:54:13 -1899.577920 0.0006 Optimization terminated successfully. Current function value: 1899.574748 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0462136662058583 Migration Energy: 0.5690392192027502 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:54:20 -3285.265663 3.1588 MDMin: 1 11:54:21 -3285.874924 1.7201 MDMin: 2 11:54:22 -3286.265191 0.3075 MDMin: 3 11:54:24 -3286.334240 0.2184 MDMin: 4 11:54:25 -3286.368566 0.1041 MDMin: 5 11:54:26 -3286.380304 0.2091 MDMin: 6 11:54:27 -3286.391255 0.0524 MDMin: 7 11:54:28 -3286.395501 0.0357 MDMin: 8 11:54:29 -3286.399740 0.0461 MDMin: 9 11:54:31 -3286.403314 0.0648 MDMin: 10 11:54:32 -3286.405199 0.0854 MDMin: 11 11:54:34 -3286.405808 0.0240 MDMin: 12 11:54:36 -3286.406821 0.0187 MDMin: 13 11:54:36 -3286.408012 0.0178 MDMin: 14 11:54:38 -3286.409274 0.0266 MDMin: 15 11:54:40 -3286.410356 0.0374 MDMin: 16 11:54:42 -3286.410890 0.0350 MDMin: 17 11:54:44 -3286.411240 0.0117 MDMin: 18 11:54:46 -3286.411707 0.0104 MDMin: 19 11:54:48 -3286.412276 0.0121 MDMin: 20 11:54:50 -3286.412892 0.0201 MDMin: 21 11:54:52 -3286.413409 0.0395 MDMin: 22 11:54:53 -3286.413649 0.0192 MDMin: 23 11:54:55 -3286.413869 0.0109 MDMin: 24 11:54:56 -3286.414151 0.0120 MDMin: 25 11:54:58 -3286.414485 0.0169 MDMin: 26 11:54:59 -3286.414821 0.0299 MDMin: 27 11:55:00 -3286.415047 0.0305 MDMin: 28 11:55:03 -3286.415170 0.0069 MDMin: 29 11:55:05 -3286.415338 0.0068 MDMin: 30 11:55:06 -3286.415557 0.0063 MDMin: 31 11:55:07 -3286.415816 0.0103 MDMin: 32 11:55:09 -3286.416083 0.0232 MDMin: 33 11:55:10 -3286.416261 0.0308 MDMin: 34 11:55:10 -3286.416326 0.0054 MDMin: 35 11:55:11 -3286.416437 0.0049 MDMin: 36 11:55:12 -3286.416585 0.0050 MDMin: 37 11:55:13 -3286.416763 0.0047 MDMin: 38 11:55:13 -3286.416959 0.0120 MDMin: 39 11:55:14 -3286.417129 0.0306 MDMin: 40 11:55:15 -3286.417184 0.0064 MDMin: 41 11:55:16 -3286.417243 0.0038 MDMin: 42 11:55:17 -3286.417325 0.0040 MDMin: 43 11:55:17 -3286.417427 0.0045 MDMin: 44 11:55:18 -3286.417542 0.0152 MDMin: 45 11:55:19 -3286.417637 0.0462 MDMin: 46 11:55:20 -3286.417662 0.0077 MDMin: 47 11:55:21 -3286.417701 0.0063 MDMin: 48 11:55:21 -3286.417754 0.0099 MDMin: 49 11:55:22 -3286.417817 0.0218 MDMin: 50 11:55:23 -3286.417869 0.0390 MDMin: 51 11:55:24 -3286.417889 0.0065 MDMin: 52 11:55:25 -3286.417919 0.0048 MDMin: 53 11:55:26 -3286.417961 0.0073 MDMin: 54 11:55:27 -3286.418012 0.0164 MDMin: 55 11:55:27 -3286.418059 0.0347 MDMin: 56 11:55:28 -3286.418077 0.0112 MDMin: 57 11:55:29 -3286.418097 0.0054 MDMin: 58 11:55:30 -3286.418127 0.0064 MDMin: 59 11:55:31 -3286.418164 0.0122 MDMin: 60 11:55:32 -3286.418200 0.0250 MDMin: 61 11:55:33 -3286.418220 0.0187 MDMin: 62 11:55:33 -3286.418233 0.0032 MDMin: 63 11:55:34 -3286.418254 0.0029 MDMin: 64 11:55:35 -3286.418282 0.0050 MDMin: 65 11:55:36 -3286.418317 0.0124 MDMin: 66 11:55:37 -3286.418347 0.0284 MDMin: 67 11:55:37 -3286.418357 0.0056 MDMin: 68 11:55:38 -3286.418371 0.0033 MDMin: 69 11:55:39 -3286.418391 0.0045 MDMin: 70 11:55:40 -3286.418415 0.0094 MDMin: 71 11:55:40 -3286.418439 0.0203 MDMin: 72 11:55:41 -3286.418450 0.0120 MDMin: 73 11:55:42 -3286.418458 0.0025 MDMin: 74 11:55:43 -3286.418471 0.0023 MDMin: 75 11:55:44 -3286.418489 0.0041 MDMin: 76 11:55:44 -3286.418510 0.0101 MDMin: 77 11:55:45 -3286.418528 0.0214 MDMin: 78 11:55:46 -3286.418534 0.0022 MDMin: 79 11:55:47 -3286.418544 0.0017 MDMin: 80 11:55:47 -3286.418557 0.0026 MDMin: 81 11:55:48 -3286.418574 0.0062 MDMin: 82 11:55:49 -3286.418591 0.0162 MDMin: 83 11:55:50 -3286.418598 0.0122 MDMin: 84 11:55:51 -3286.418602 0.0013 MDMin: 85 11:55:51 -3286.418610 0.0013 MDMin: 86 11:55:52 -3286.418621 0.0017 MDMin: 87 11:55:53 -3286.418634 0.0043 MDMin: 88 11:55:54 -3286.418649 0.0129 MDMin: 89 11:55:54 -3286.418656 0.0146 MDMin: 90 11:55:55 -3286.418658 0.0055 MDMin: 91 11:55:56 -3286.418663 0.0036 MDMin: 92 11:55:57 -3286.418670 0.0042 MDMin: 93 11:55:58 -3286.418678 0.0066 MDMin: 94 11:55:58 -3286.418685 0.0094 MDMin: 95 11:55:59 -3286.418690 0.0055 MDMin: 96 11:56:00 -3286.418694 0.0032 MDMin: 97 11:56:01 -3286.418700 0.0036 MDMin: 98 11:56:02 -3286.418706 0.0057 MDMin: 99 11:56:03 -3286.418713 0.0088 MDMin: 100 11:56:04 -3286.418717 0.0058 MDMin: 101 11:56:05 -3286.418720 0.0030 MDMin: 102 11:56:05 -3286.418725 0.0031 MDMin: 103 11:56:06 -3286.418730 0.0048 MDMin: 104 11:56:07 -3286.418736 0.0080 MDMin: 105 11:56:08 -3286.418740 0.0066 MDMin: 106 11:56:08 -3286.418742 0.0026 MDMin: 107 11:56:09 -3286.418746 0.0023 MDMin: 108 11:56:10 -3286.418751 0.0036 MDMin: 109 11:56:11 -3286.418756 0.0067 MDMin: 110 11:56:11 -3286.418760 0.0075 MDMin: 111 11:56:12 -3286.418762 0.0016 MDMin: 112 11:56:13 -3286.418765 0.0013 MDMin: 113 11:56:14 -3286.418769 0.0020 MDMin: 114 11:56:14 -3286.418774 0.0041 MDMin: 115 11:56:15 -3286.418777 0.0069 MDMin: 116 11:56:16 -3286.418779 0.0010 MDMin: 117 11:56:17 -3286.418781 0.0009 Optimization terminated successfully. Current function value: 3286.415577 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0447163133162576 Migration Energy: 0.5697085563306246 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5674112710034933, 1.0495938691714173] [5, 0.5690392192027502, 1.0462136662058583] [6, 0.5697085563306246, 1.0447163133162576] [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: [0.5674112710034933, 0.5690392192027502] Fitting Results: (array([ 0.57074723, -0.2135014 ]), 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: [0.5690392192027502, 0.5697085563306246] Fitting Results: (array([ 0.57062798, -0.19859453]), 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: [0.5674112710034933, 0.5690392192027502, 0.5697085563306246] Fitting Results: (array([ 0.57069478, -0.20971062]), array([7.70806034e-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: [1.0495938691714173, 1.0462136662058583] Fitting Results: (array([1.04266722, 0.44330531]), 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: [1.0462136662058583, 1.0447163133162576] Fitting Results: (array([1.04265951, 0.44426954]), 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: [1.0495938691714173, 1.0462136662058583, 1.0447163133162576] Fitting Results: (array([1.04266383, 0.44355051]), array([3.2250389e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5706279754623202, 6.680531829283964e-05] Vacancy Formation Energy: [1.0426595098964766, 4.3212158817862445e-06] 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" 0.5706279754623202 "source-unit" "eV" "source-std-uncert-value" 6.680531829283964e-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" 4.080000087618828 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000087618828 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000087618828 "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" [ "Au" ] } } { "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" 1.0426595098964766 "source-unit" "eV" "source-std-uncert-value" 4.3212158817862445e-06 } "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" 4.080000087618828 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000087618828 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000087618828 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.24000000955387 "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" 4.080000087618828 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080000087618828 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080000087618828 "source-unit" 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