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: Ca Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_004 fcc [5.616867050528526] 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 15:53:35 -433.491413 0.8775 MDMin: 1 15:53:36 -433.556131 0.8077 MDMin: 2 15:53:36 -433.712337 0.6193 MDMin: 3 15:53:36 -433.876282 0.3732 MDMin: 4 15:53:36 -433.990496 0.1600 MDMin: 5 15:53:37 -434.056169 0.0719 MDMin: 6 15:53:37 -434.090703 0.0389 MDMin: 7 15:53:37 -434.106795 0.0245 MDMin: 8 15:53:38 -434.108871 0.0381 MDMin: 9 15:53:38 -434.109884 0.0346 MDMin: 10 15:53:38 -434.112203 0.0251 MDMin: 11 15:53:39 -434.114339 0.0184 MDMin: 12 15:53:39 -434.115792 0.0155 MDMin: 13 15:53:39 -434.117246 0.0144 MDMin: 14 15:53:40 -434.118819 0.0132 MDMin: 15 15:53:40 -434.120481 0.0119 MDMin: 16 15:53:40 -434.122187 0.0108 MDMin: 17 15:53:41 -434.123899 0.0109 MDMin: 18 15:53:41 -434.125571 0.0098 MDMin: 19 15:53:42 -434.127113 0.0113 MDMin: 20 15:53:42 -434.128081 0.0172 MDMin: 21 15:53:42 -434.128274 0.0103 MDMin: 22 15:53:43 -434.128566 0.0086 MDMin: 23 15:53:43 -434.128932 0.0082 MDMin: 24 15:53:43 -434.129358 0.0079 MDMin: 25 15:53:43 -434.129833 0.0077 MDMin: 26 15:53:44 -434.130356 0.0078 MDMin: 27 15:53:44 -434.130904 0.0078 MDMin: 28 15:53:44 -434.131488 0.0074 MDMin: 29 15:53:44 -434.132086 0.0076 MDMin: 30 15:53:45 -434.132669 0.0080 MDMin: 31 15:53:45 -434.133090 0.0104 MDMin: 32 15:53:46 -434.133202 0.0067 MDMin: 33 15:53:46 -434.133360 0.0058 MDMin: 34 15:53:46 -434.133543 0.0056 MDMin: 35 15:53:46 -434.133749 0.0055 MDMin: 36 15:53:47 -434.133974 0.0052 MDMin: 37 15:53:47 -434.134218 0.0051 MDMin: 38 15:53:47 -434.134467 0.0050 MDMin: 39 15:53:48 -434.134723 0.0049 MDMin: 40 15:53:48 -434.134936 0.0061 MDMin: 41 15:53:49 -434.135041 0.0047 MDMin: 42 15:53:49 -434.135103 0.0040 MDMin: 43 15:53:49 -434.135180 0.0039 MDMin: 44 15:53:49 -434.135268 0.0038 MDMin: 45 15:53:50 -434.135370 0.0037 MDMin: 46 15:53:50 -434.135482 0.0036 MDMin: 47 15:53:50 -434.135601 0.0035 MDMin: 48 15:53:51 -434.135733 0.0033 MDMin: 49 15:53:51 -434.135860 0.0031 MDMin: 50 15:53:51 -434.135991 0.0030 MDMin: 51 15:53:52 -434.136100 0.0049 MDMin: 52 15:53:52 -434.136172 0.0045 MDMin: 53 15:53:52 -434.136201 0.0026 MDMin: 54 15:53:53 -434.136233 0.0025 MDMin: 55 15:53:53 -434.136269 0.0024 MDMin: 56 15:53:53 -434.136310 0.0023 MDMin: 57 15:53:53 -434.136356 0.0023 MDMin: 58 15:53:54 -434.136404 0.0022 MDMin: 59 15:53:54 -434.136457 0.0021 MDMin: 60 15:53:55 -434.136507 0.0020 MDMin: 61 15:53:55 -434.136557 0.0021 MDMin: 62 15:53:55 -434.136591 0.0026 MDMin: 63 15:53:56 -434.136606 0.0017 MDMin: 64 15:53:56 -434.136621 0.0018 MDMin: 65 15:53:57 -434.136640 0.0025 MDMin: 66 15:53:57 -434.136660 0.0020 MDMin: 67 15:53:58 -434.136682 0.0024 MDMin: 68 15:53:59 -434.136707 0.0025 MDMin: 69 15:53:59 -434.136737 0.0023 MDMin: 70 15:54:00 -434.136764 0.0026 MDMin: 71 15:54:00 -434.136789 0.0027 MDMin: 72 15:54:01 -434.136805 0.0018 MDMin: 73 15:54:01 -434.136816 0.0013 MDMin: 74 15:54:01 -434.136826 0.0022 MDMin: 75 15:54:01 -434.136837 0.0012 MDMin: 76 15:54:02 -434.136850 0.0017 MDMin: 77 15:54:02 -434.136863 0.0011 MDMin: 78 15:54:02 -434.136877 0.0011 MDMin: 79 15:54:02 -434.136890 0.0020 MDMin: 80 15:54:02 -434.136902 0.0016 MDMin: 81 15:54:02 -434.136910 0.0011 MDMin: 82 15:54:03 -434.136917 0.0010 MDMin: 83 15:54:03 -434.136923 0.0010 Optimization terminated successfully. Current function value: 434.134849 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5146960623636687 Migration Energy: 0.29824842943543217 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:54:05 -850.634315 0.8773 MDMin: 1 15:54:05 -850.699032 0.8076 MDMin: 2 15:54:06 -850.855223 0.6191 MDMin: 3 15:54:06 -851.019126 0.3729 MDMin: 4 15:54:07 -851.133202 0.1598 MDMin: 5 15:54:07 -851.198719 0.0718 MDMin: 6 15:54:08 -851.233188 0.0385 MDMin: 7 15:54:09 -851.248761 0.0258 MDMin: 8 15:54:10 -851.250805 0.0372 MDMin: 9 15:54:11 -851.251693 0.0338 MDMin: 10 15:54:11 -851.253735 0.0246 MDMin: 11 15:54:12 -851.255634 0.0172 MDMin: 12 15:54:12 -851.256908 0.0154 MDMin: 13 15:54:13 -851.258174 0.0145 MDMin: 14 15:54:14 -851.259517 0.0132 MDMin: 15 15:54:15 -851.260929 0.0118 MDMin: 16 15:54:16 -851.262371 0.0105 MDMin: 17 15:54:17 -851.263812 0.0095 MDMin: 18 15:54:18 -851.265231 0.0092 MDMin: 19 15:54:19 -851.266537 0.0128 MDMin: 20 15:54:19 -851.267361 0.0202 MDMin: 21 15:54:20 -851.267506 0.0118 MDMin: 22 15:54:21 -851.267750 0.0077 MDMin: 23 15:54:22 -851.268063 0.0075 MDMin: 24 15:54:23 -851.268431 0.0073 MDMin: 25 15:54:23 -851.268848 0.0070 MDMin: 26 15:54:23 -851.269310 0.0072 MDMin: 27 15:54:24 -851.269806 0.0071 MDMin: 28 15:54:24 -851.270350 0.0066 MDMin: 29 15:54:24 -851.270925 0.0066 MDMin: 30 15:54:25 -851.271512 0.0072 MDMin: 31 15:54:25 -851.272059 0.0098 MDMin: 32 15:54:26 -851.272391 0.0099 MDMin: 33 15:54:26 -851.272526 0.0057 MDMin: 34 15:54:28 -851.272706 0.0051 MDMin: 35 15:54:29 -851.272922 0.0049 MDMin: 36 15:54:30 -851.273171 0.0048 MDMin: 37 15:54:31 -851.273443 0.0046 MDMin: 38 15:54:32 -851.273743 0.0044 MDMin: 39 15:54:33 -851.274056 0.0043 MDMin: 40 15:54:34 -851.274387 0.0043 MDMin: 41 15:54:35 -851.274715 0.0052 MDMin: 42 15:54:36 -851.275021 0.0065 MDMin: 43 15:54:36 -851.275204 0.0073 MDMin: 44 15:54:37 -851.275277 0.0036 MDMin: 45 15:54:38 -851.275372 0.0035 MDMin: 46 15:54:39 -851.275485 0.0035 MDMin: 47 15:54:40 -851.275615 0.0034 MDMin: 48 15:54:40 -851.275761 0.0035 MDMin: 49 15:54:42 -851.275918 0.0035 MDMin: 50 15:54:43 -851.276092 0.0033 MDMin: 51 15:54:44 -851.276268 0.0032 MDMin: 52 15:54:44 -851.276449 0.0030 MDMin: 53 15:54:44 -851.276613 0.0033 MDMin: 54 15:54:45 -851.276729 0.0038 MDMin: 55 15:54:45 -851.276782 0.0029 MDMin: 56 15:54:45 -851.276838 0.0028 MDMin: 57 15:54:46 -851.276905 0.0027 MDMin: 58 15:54:48 -851.276980 0.0026 MDMin: 59 15:54:49 -851.277063 0.0026 MDMin: 60 15:54:50 -851.277153 0.0025 MDMin: 61 15:54:51 -851.277248 0.0024 MDMin: 62 15:54:52 -851.277347 0.0023 MDMin: 63 15:54:53 -851.277439 0.0026 MDMin: 64 15:54:54 -851.277501 0.0029 MDMin: 65 15:54:55 -851.277522 0.0021 MDMin: 66 15:54:56 -851.277551 0.0027 MDMin: 67 15:54:57 -851.277585 0.0021 MDMin: 68 15:54:59 -851.277625 0.0021 MDMin: 69 15:55:00 -851.277669 0.0020 MDMin: 70 15:55:02 -851.277718 0.0019 MDMin: 71 15:55:03 -851.277769 0.0019 MDMin: 72 15:55:04 -851.277824 0.0018 MDMin: 73 15:55:05 -851.277879 0.0022 MDMin: 74 15:55:06 -851.277928 0.0025 MDMin: 75 15:55:07 -851.277961 0.0024 MDMin: 76 15:55:09 -851.277978 0.0016 MDMin: 77 15:55:09 -851.277995 0.0017 MDMin: 78 15:55:11 -851.278016 0.0018 MDMin: 79 15:55:12 -851.278039 0.0018 MDMin: 80 15:55:12 -851.278068 0.0015 MDMin: 81 15:55:13 -851.278097 0.0018 MDMin: 82 15:55:14 -851.278128 0.0018 MDMin: 83 15:55:15 -851.278159 0.0016 MDMin: 84 15:55:16 -851.278188 0.0015 MDMin: 85 15:55:17 -851.278212 0.0018 MDMin: 86 15:55:18 -851.278227 0.0013 MDMin: 87 15:55:20 -851.278239 0.0016 MDMin: 88 15:55:21 -851.278250 0.0017 MDMin: 89 15:55:22 -851.278264 0.0016 MDMin: 90 15:55:22 -851.278278 0.0014 MDMin: 91 15:55:23 -851.278294 0.0012 MDMin: 92 15:55:25 -851.278310 0.0012 MDMin: 93 15:55:26 -851.278328 0.0012 MDMin: 94 15:55:27 -851.278343 0.0012 MDMin: 95 15:55:29 -851.278357 0.0017 MDMin: 96 15:55:30 -851.278367 0.0015 MDMin: 97 15:55:31 -851.278375 0.0011 MDMin: 98 15:55:33 -851.278385 0.0020 MDMin: 99 15:55:34 -851.278395 0.0015 MDMin: 100 15:55:35 -851.278405 0.0016 MDMin: 101 15:55:36 -851.278417 0.0010 MDMin: 102 15:55:38 -851.278428 0.0010 MDMin: 103 15:55:40 -851.278441 0.0010 MDMin: 104 15:55:41 -851.278452 0.0016 MDMin: 105 15:55:43 -851.278465 0.0011 MDMin: 106 15:55:43 -851.278473 0.0010 Optimization terminated successfully. Current function value: 851.276366 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5138202680882387 Migration Energy: 0.29980922934032606 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:55:46 -1472.928140 0.8779 MDMin: 1 15:55:47 -1472.992913 0.8080 MDMin: 2 15:55:48 -1473.149227 0.6194 MDMin: 3 15:55:49 -1473.313241 0.3731 MDMin: 4 15:55:50 -1473.427400 0.1600 MDMin: 5 15:55:51 -1473.492996 0.0720 MDMin: 6 15:55:51 -1473.527456 0.0385 MDMin: 7 15:55:53 -1473.542994 0.0258 MDMin: 8 15:55:54 -1473.545061 0.0421 MDMin: 9 15:55:56 -1473.545942 0.0382 MDMin: 10 15:55:57 -1473.547966 0.0273 MDMin: 11 15:55:59 -1473.549836 0.0175 MDMin: 12 15:56:01 -1473.551097 0.0154 MDMin: 13 15:56:02 -1473.552327 0.0145 MDMin: 14 15:56:03 -1473.553666 0.0131 MDMin: 15 15:56:05 -1473.555043 0.0118 MDMin: 16 15:56:06 -1473.556449 0.0107 MDMin: 17 15:56:07 -1473.557829 0.0095 MDMin: 18 15:56:09 -1473.559175 0.0097 MDMin: 19 15:56:10 -1473.560382 0.0122 MDMin: 20 15:56:11 -1473.561064 0.0154 MDMin: 21 15:56:12 -1473.561149 0.0119 MDMin: 22 15:56:14 -1473.561309 0.0082 MDMin: 23 15:56:16 -1473.561548 0.0075 MDMin: 24 15:56:17 -1473.561838 0.0074 MDMin: 25 15:56:18 -1473.562175 0.0074 MDMin: 26 15:56:20 -1473.562551 0.0072 MDMin: 27 15:56:21 -1473.562968 0.0071 MDMin: 28 15:56:22 -1473.563411 0.0066 MDMin: 29 15:56:23 -1473.563886 0.0065 MDMin: 30 15:56:24 -1473.564385 0.0065 MDMin: 31 15:56:25 -1473.564864 0.0076 MDMin: 32 15:56:26 -1473.565233 0.0118 MDMin: 33 15:56:27 -1473.565351 0.0052 MDMin: 34 15:56:29 -1473.565496 0.0049 MDMin: 35 15:56:30 -1473.565668 0.0047 MDMin: 36 15:56:31 -1473.565863 0.0045 MDMin: 37 15:56:33 -1473.566089 0.0044 MDMin: 38 15:56:33 -1473.566332 0.0042 MDMin: 39 15:56:34 -1473.566591 0.0040 MDMin: 40 15:56:36 -1473.566867 0.0038 MDMin: 41 15:56:37 -1473.567149 0.0038 MDMin: 42 15:56:38 -1473.567415 0.0046 MDMin: 43 15:56:40 -1473.567583 0.0045 MDMin: 44 15:56:41 -1473.567629 0.0033 MDMin: 45 15:56:42 -1473.567701 0.0031 MDMin: 46 15:56:43 -1473.567787 0.0030 MDMin: 47 15:56:45 -1473.567890 0.0029 MDMin: 48 15:56:46 -1473.568008 0.0028 MDMin: 49 15:56:48 -1473.568137 0.0027 MDMin: 50 15:56:48 -1473.568279 0.0026 MDMin: 51 15:56:49 -1473.568432 0.0025 MDMin: 52 15:56:49 -1473.568590 0.0032 MDMin: 53 15:56:51 -1473.568756 0.0025 MDMin: 54 15:56:51 -1473.568909 0.0032 MDMin: 55 15:56:53 -1473.568988 0.0030 MDMin: 56 15:56:54 -1473.569020 0.0022 MDMin: 57 15:56:55 -1473.569065 0.0022 MDMin: 58 15:56:56 -1473.569119 0.0021 MDMin: 59 15:56:57 -1473.569183 0.0021 MDMin: 60 15:56:59 -1473.569256 0.0020 MDMin: 61 15:57:00 -1473.569335 0.0020 MDMin: 62 15:57:01 -1473.569425 0.0020 MDMin: 63 15:57:03 -1473.569518 0.0019 MDMin: 64 15:57:04 -1473.569617 0.0023 MDMin: 65 15:57:05 -1473.569719 0.0019 MDMin: 66 15:57:06 -1473.569811 0.0027 MDMin: 67 15:57:07 -1473.569864 0.0024 MDMin: 68 15:57:08 -1473.569882 0.0024 MDMin: 69 15:57:09 -1473.569910 0.0017 MDMin: 70 15:57:11 -1473.569944 0.0016 MDMin: 71 15:57:12 -1473.569983 0.0016 MDMin: 72 15:57:14 -1473.570028 0.0016 MDMin: 73 15:57:16 -1473.570078 0.0016 MDMin: 74 15:57:17 -1473.570132 0.0015 MDMin: 75 15:57:18 -1473.570192 0.0015 MDMin: 76 15:57:20 -1473.570253 0.0025 MDMin: 77 15:57:22 -1473.570317 0.0015 MDMin: 78 15:57:24 -1473.570381 0.0024 MDMin: 79 15:57:25 -1473.570429 0.0025 MDMin: 80 15:57:26 -1473.570444 0.0014 MDMin: 81 15:57:27 -1473.570464 0.0014 MDMin: 82 15:57:28 -1473.570488 0.0016 MDMin: 83 15:57:29 -1473.570516 0.0019 MDMin: 84 15:57:31 -1473.570545 0.0013 MDMin: 85 15:57:32 -1473.570577 0.0018 MDMin: 86 15:57:33 -1473.570612 0.0013 MDMin: 87 15:57:34 -1473.570647 0.0012 MDMin: 88 15:57:36 -1473.570683 0.0014 MDMin: 89 15:57:37 -1473.570716 0.0018 MDMin: 90 15:57:37 -1473.570737 0.0016 MDMin: 91 15:57:38 -1473.570753 0.0018 MDMin: 92 15:57:40 -1473.570770 0.0011 MDMin: 93 15:57:41 -1473.570787 0.0011 MDMin: 94 15:57:42 -1473.570808 0.0016 MDMin: 95 15:57:44 -1473.570829 0.0011 MDMin: 96 15:57:45 -1473.570851 0.0011 MDMin: 97 15:57:46 -1473.570874 0.0011 MDMin: 98 15:57:47 -1473.570894 0.0012 MDMin: 99 15:57:48 -1473.570910 0.0011 MDMin: 100 15:57:49 -1473.570921 0.0015 MDMin: 101 15:57:50 -1473.570932 0.0016 MDMin: 102 15:57:51 -1473.570944 0.0010 MDMin: 103 15:57:52 -1473.570957 0.0017 MDMin: 104 15:57:54 -1473.570971 0.0010 Optimization terminated successfully. Current function value: 1473.568874 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5135709970618336 Migration Energy: 0.30165572101623184 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.29824842943543217, 1.5146960623636687] [5, 0.29980922934032606, 1.5138202680882387] [6, 0.30165572101623184, 1.5135709970618336] [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: [0.29824842943543217, 0.29980922934032606] Fitting Results: (array([ 0.30144679, -0.20469507]), 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: [0.29980922934032606, 0.30165572101623184] Fitting Results: (array([ 0.30419211, -0.54786017]), 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: [0.29824842943543217, 0.29980922934032606, 0.30165572101623184] Fitting Results: (array([ 0.30265421, -0.29196125]), array([4.0848711e-07]), 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: [1.5146960623636687, 1.5138202680882387] Fitting Results: (array([1.5129014 , 0.11485827]), 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: [1.5138202680882387, 1.5135709970618336] Fitting Results: (array([1.51322859, 0.07395954]), 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: [1.5146960623636687, 1.5138202680882387, 1.5135709970618336] Fitting Results: (array([1.5130453, 0.1044578]), array([5.80218786e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.30419211068093754, 0.0015378984638709237] Vacancy Formation Energy: [1.5132285918057833, 0.00018328814582324604] 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" 0.30419211068093754 "source-unit" "eV" "source-std-uncert-value" 0.0015378984638709237 } "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" 5.616867050528526 "source-unit" "angstrom" } "host-b" { "source-value" 5.616867050528526 "source-unit" "angstrom" } "host-c" { "source-value" 5.616867050528526 "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" [ "Ca" ] } } { "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" 1.5132285918057833 "source-unit" "eV" "source-std-uncert-value" 0.00018328814582324604 } "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" 5.616867050528526 "source-unit" "angstrom" } "host-b" { "source-value" 5.616867050528526 "source-unit" "angstrom" } "host-c" { "source-value" 5.616867050528526 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" -6.838396758500805 "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" 5.616867050528526 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.616867050528526 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.616867050528526 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