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 EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 fcc [4.153700065612796] 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 11:41:43 -771.359282 2.0071 MDMin: 1 11:41:44 -771.632814 1.3929 MDMin: 2 11:41:45 -771.941037 0.3472 MDMin: 3 11:41:46 -772.019952 0.1292 MDMin: 4 11:41:47 -772.035668 0.1190 MDMin: 5 11:41:49 -772.042743 0.0482 MDMin: 6 11:41:50 -772.048580 0.0529 MDMin: 7 11:41:51 -772.053224 0.0478 MDMin: 8 11:41:53 -772.056281 0.0729 MDMin: 9 11:41:54 -772.057670 0.0431 MDMin: 10 11:41:55 -772.058846 0.0222 MDMin: 11 11:41:56 -772.060114 0.0265 MDMin: 12 11:41:57 -772.061366 0.0421 MDMin: 13 11:41:58 -772.062352 0.0530 MDMin: 14 11:41:59 -772.062908 0.0327 MDMin: 15 11:42:00 -772.063347 0.0190 MDMin: 16 11:42:02 -772.063858 0.0153 MDMin: 17 11:42:03 -772.064410 0.0236 MDMin: 18 11:42:04 -772.064921 0.0334 MDMin: 19 11:42:05 -772.065254 0.0304 MDMin: 20 11:42:07 -772.065465 0.0137 MDMin: 21 11:42:08 -772.065713 0.0100 MDMin: 22 11:42:09 -772.066011 0.0124 MDMin: 23 11:42:10 -772.066323 0.0188 MDMin: 24 11:42:11 -772.066574 0.0289 MDMin: 25 11:42:11 -772.066694 0.0107 MDMin: 26 11:42:13 -772.066809 0.0068 MDMin: 27 11:42:13 -772.066952 0.0061 MDMin: 28 11:42:14 -772.067118 0.0079 MDMin: 29 11:42:15 -772.067277 0.0154 MDMin: 30 11:42:15 -772.067387 0.0204 MDMin: 31 11:42:17 -772.067427 0.0044 MDMin: 32 11:42:17 -772.067489 0.0042 MDMin: 33 11:42:18 -772.067564 0.0039 MDMin: 34 11:42:20 -772.067655 0.0038 MDMin: 35 11:42:21 -772.067737 0.0065 MDMin: 36 11:42:22 -772.067797 0.0172 MDMin: 37 11:42:24 -772.067815 0.0075 MDMin: 38 11:42:25 -772.067843 0.0042 MDMin: 39 11:42:26 -772.067862 0.0027 MDMin: 40 11:42:27 -772.067883 0.0026 MDMin: 41 11:42:28 -772.067910 0.0030 MDMin: 42 11:42:29 -772.067934 0.0052 MDMin: 43 11:42:29 -772.067949 0.0046 MDMin: 44 11:42:30 -772.067959 0.0020 MDMin: 45 11:42:31 -772.067970 0.0019 MDMin: 46 11:42:33 -772.067983 0.0020 MDMin: 47 11:42:34 -772.068001 0.0020 MDMin: 48 11:42:35 -772.068014 0.0044 MDMin: 49 11:42:36 -772.068022 0.0028 MDMin: 50 11:42:37 -772.068026 0.0013 MDMin: 51 11:42:38 -772.068032 0.0015 MDMin: 52 11:42:39 -772.068040 0.0019 MDMin: 53 11:42:41 -772.068047 0.0027 MDMin: 54 11:42:42 -772.068057 0.0031 MDMin: 55 11:42:43 -772.068063 0.0032 MDMin: 56 11:42:44 -772.068068 0.0015 MDMin: 57 11:42:45 -772.068071 0.0014 MDMin: 58 11:42:46 -772.068074 0.0015 MDMin: 59 11:42:47 -772.068078 0.0018 MDMin: 60 11:42:48 -772.068081 0.0019 MDMin: 61 11:42:48 -772.068085 0.0011 MDMin: 62 11:42:50 -772.068087 0.0012 MDMin: 63 11:42:51 -772.068089 0.0013 MDMin: 64 11:42:52 -772.068091 0.0014 MDMin: 65 11:42:53 -772.068093 0.0014 MDMin: 66 11:42:54 -772.068096 0.0014 MDMin: 67 11:42:55 -772.068097 0.0015 MDMin: 68 11:42:56 -772.068100 0.0015 MDMin: 69 11:42:56 -772.068101 0.0014 MDMin: 70 11:42:57 -772.068103 0.0014 MDMin: 71 11:42:58 -772.068104 0.0014 MDMin: 72 11:42:59 -772.068106 0.0013 MDMin: 73 11:43:00 -772.068107 0.0013 MDMin: 74 11:43:01 -772.068109 0.0013 MDMin: 75 11:43:01 -772.068110 0.0012 MDMin: 76 11:43:02 -772.068111 0.0012 MDMin: 77 11:43:02 -772.068112 0.0012 MDMin: 78 11:43:02 -772.068113 0.0011 MDMin: 79 11:43:04 -772.068114 0.0011 MDMin: 80 11:43:04 -772.068115 0.0011 MDMin: 81 11:43:05 -772.068116 0.0006 Optimization terminated successfully. Current function value: 772.064592 Iterations: 15 Function evaluations: 30 Formation Energy: 0.71942556455258 Migration Energy: 0.649096037726963 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:43:10 -1511.427840 2.0095 MDMin: 1 11:43:11 -1511.701977 1.3937 MDMin: 2 11:43:12 -1512.010297 0.3466 MDMin: 3 11:43:13 -1512.089085 0.1289 MDMin: 4 11:43:15 -1512.104880 0.1191 MDMin: 5 11:43:16 -1512.112027 0.0488 MDMin: 6 11:43:17 -1512.117874 0.0538 MDMin: 7 11:43:19 -1512.122429 0.0485 MDMin: 8 11:43:20 -1512.125309 0.0731 MDMin: 9 11:43:21 -1512.126549 0.0391 MDMin: 10 11:43:23 -1512.127678 0.0213 MDMin: 11 11:43:24 -1512.128902 0.0261 MDMin: 12 11:43:26 -1512.130091 0.0427 MDMin: 13 11:43:26 -1512.131003 0.0522 MDMin: 14 11:43:28 -1512.131511 0.0294 MDMin: 15 11:43:29 -1512.131954 0.0184 MDMin: 16 11:43:30 -1512.132478 0.0154 MDMin: 17 11:43:32 -1512.133035 0.0245 MDMin: 18 11:43:33 -1512.133558 0.0342 MDMin: 19 11:43:34 -1512.133898 0.0292 MDMin: 20 11:43:35 -1512.134144 0.0151 MDMin: 21 11:43:37 -1512.134422 0.0107 MDMin: 22 11:43:37 -1512.134761 0.0142 MDMin: 23 11:43:39 -1512.135113 0.0213 MDMin: 24 11:43:40 -1512.135409 0.0296 MDMin: 25 11:43:41 -1512.135574 0.0137 MDMin: 26 11:43:43 -1512.135728 0.0077 MDMin: 27 11:43:44 -1512.135920 0.0072 MDMin: 28 11:43:45 -1512.136140 0.0100 MDMin: 29 11:43:46 -1512.136364 0.0176 MDMin: 30 11:43:47 -1512.136524 0.0228 MDMin: 31 11:43:49 -1512.136608 0.0055 MDMin: 32 11:43:50 -1512.136706 0.0053 MDMin: 33 11:43:51 -1512.136832 0.0046 MDMin: 34 11:43:52 -1512.136976 0.0073 MDMin: 35 11:43:53 -1512.137114 0.0148 MDMin: 36 11:43:54 -1512.137200 0.0157 MDMin: 37 11:43:55 -1512.137234 0.0040 MDMin: 38 11:43:56 -1512.137290 0.0036 MDMin: 39 11:43:58 -1512.137365 0.0036 MDMin: 40 11:43:58 -1512.137450 0.0035 MDMin: 41 11:43:59 -1512.137546 0.0057 MDMin: 42 11:44:00 -1512.137617 0.0124 MDMin: 43 11:44:02 -1512.137670 0.0075 MDMin: 44 11:44:02 -1512.137686 0.0028 MDMin: 45 11:44:04 -1512.137715 0.0026 MDMin: 46 11:44:06 -1512.137751 0.0026 MDMin: 47 11:44:08 -1512.137792 0.0025 MDMin: 48 11:44:09 -1512.137840 0.0049 MDMin: 49 11:44:10 -1512.137872 0.0115 MDMin: 50 11:44:12 -1512.137886 0.0026 MDMin: 51 11:44:13 -1512.137904 0.0020 MDMin: 52 11:44:13 -1512.137925 0.0019 MDMin: 53 11:44:14 -1512.137947 0.0034 MDMin: 54 11:44:15 -1512.137970 0.0065 MDMin: 55 11:44:16 -1512.137981 0.0041 MDMin: 56 11:44:16 -1512.137988 0.0016 MDMin: 57 11:44:18 -1512.137998 0.0016 MDMin: 58 11:44:19 -1512.138011 0.0020 MDMin: 59 11:44:21 -1512.138027 0.0029 MDMin: 60 11:44:22 -1512.138040 0.0045 MDMin: 61 11:44:23 -1512.138053 0.0044 MDMin: 62 11:44:23 -1512.138060 0.0013 MDMin: 63 11:44:24 -1512.138066 0.0013 MDMin: 64 11:44:25 -1512.138072 0.0016 MDMin: 65 11:44:27 -1512.138081 0.0022 MDMin: 66 11:44:28 -1512.138088 0.0027 MDMin: 67 11:44:29 -1512.138094 0.0019 MDMin: 68 11:44:30 -1512.138097 0.0013 MDMin: 69 11:44:31 -1512.138101 0.0014 MDMin: 70 11:44:32 -1512.138106 0.0018 MDMin: 71 11:44:33 -1512.138110 0.0022 MDMin: 72 11:44:34 -1512.138115 0.0022 MDMin: 73 11:44:35 -1512.138119 0.0015 MDMin: 74 11:44:36 -1512.138121 0.0014 MDMin: 75 11:44:37 -1512.138124 0.0015 MDMin: 76 11:44:37 -1512.138127 0.0018 MDMin: 77 11:44:38 -1512.138131 0.0020 MDMin: 78 11:44:39 -1512.138134 0.0020 MDMin: 79 11:44:40 -1512.138136 0.0016 MDMin: 80 11:44:41 -1512.138138 0.0015 MDMin: 81 11:44:42 -1512.138141 0.0016 MDMin: 82 11:44:43 -1512.138143 0.0017 MDMin: 83 11:44:43 -1512.138145 0.0018 MDMin: 84 11:44:44 -1512.138147 0.0016 MDMin: 85 11:44:45 -1512.138149 0.0006 Optimization terminated successfully. Current function value: 1512.134611 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7183271143671845 Migration Energy: 0.6495068211809212 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:44:47 -2615.460562 2.0190 MDMin: 1 11:44:47 -2615.737116 1.3983 MDMin: 2 11:44:49 -2616.047013 0.3465 MDMin: 3 11:44:49 -2616.126318 0.1294 MDMin: 4 11:44:51 -2616.142494 0.1225 MDMin: 5 11:44:51 -2616.149612 0.0490 MDMin: 6 11:44:52 -2616.155514 0.0532 MDMin: 7 11:44:52 -2616.160185 0.0483 MDMin: 8 11:44:53 -2616.163199 0.0750 MDMin: 9 11:44:54 -2616.164443 0.0407 MDMin: 10 11:44:55 -2616.165537 0.0214 MDMin: 11 11:44:56 -2616.166734 0.0257 MDMin: 12 11:44:57 -2616.167883 0.0415 MDMin: 13 11:44:58 -2616.168790 0.0515 MDMin: 14 11:44:59 -2616.169269 0.0297 MDMin: 15 11:45:00 -2616.169695 0.0179 MDMin: 16 11:45:00 -2616.170174 0.0146 MDMin: 17 11:45:01 -2616.170710 0.0232 MDMin: 18 11:45:02 -2616.171200 0.0326 MDMin: 19 11:45:03 -2616.171535 0.0293 MDMin: 20 11:45:03 -2616.171755 0.0146 MDMin: 21 11:45:03 -2616.172020 0.0101 MDMin: 22 11:45:03 -2616.172334 0.0131 MDMin: 23 11:45:04 -2616.172676 0.0194 MDMin: 24 11:45:05 -2616.172969 0.0286 MDMin: 25 11:45:05 -2616.173137 0.0153 MDMin: 26 11:45:06 -2616.173283 0.0076 MDMin: 27 11:45:06 -2616.173464 0.0066 MDMin: 28 11:45:06 -2616.173680 0.0087 MDMin: 29 11:45:07 -2616.173908 0.0153 MDMin: 30 11:45:08 -2616.174100 0.0239 MDMin: 31 11:45:09 -2616.174200 0.0098 MDMin: 32 11:45:09 -2616.174298 0.0053 MDMin: 33 11:45:09 -2616.174418 0.0044 MDMin: 34 11:45:10 -2616.174565 0.0060 MDMin: 35 11:45:10 -2616.174713 0.0097 MDMin: 36 11:45:11 -2616.174836 0.0152 MDMin: 37 11:45:11 -2616.174892 0.0056 MDMin: 38 11:45:12 -2616.174953 0.0038 MDMin: 39 11:45:12 -2616.175034 0.0041 MDMin: 40 11:45:13 -2616.175124 0.0071 MDMin: 41 11:45:13 -2616.175216 0.0123 MDMin: 42 11:45:13 -2616.175270 0.0105 MDMin: 43 11:45:14 -2616.175306 0.0031 MDMin: 44 11:45:14 -2616.175352 0.0030 MDMin: 45 11:45:14 -2616.175412 0.0029 MDMin: 46 11:45:15 -2616.175484 0.0041 MDMin: 47 11:45:15 -2616.175553 0.0083 MDMin: 48 11:45:16 -2616.175603 0.0097 MDMin: 49 11:45:16 -2616.175625 0.0024 MDMin: 50 11:45:17 -2616.175656 0.0023 MDMin: 51 11:45:17 -2616.175697 0.0023 MDMin: 52 11:45:18 -2616.175748 0.0028 MDMin: 53 11:45:18 -2616.175802 0.0050 MDMin: 54 11:45:18 -2616.175850 0.0099 MDMin: 55 11:45:19 -2616.175882 0.0117 MDMin: 56 11:45:19 -2616.175912 0.0066 MDMin: 57 11:45:19 -2616.175938 0.0021 MDMin: 58 11:45:20 -2616.175957 0.0023 MDMin: 59 11:45:20 -2616.175980 0.0032 MDMin: 60 11:45:21 -2616.176002 0.0054 MDMin: 61 11:45:21 -2616.176019 0.0047 MDMin: 62 11:45:21 -2616.176029 0.0019 MDMin: 63 11:45:22 -2616.176042 0.0016 MDMin: 64 11:45:22 -2616.176058 0.0018 MDMin: 65 11:45:23 -2616.176076 0.0029 MDMin: 66 11:45:24 -2616.176092 0.0047 MDMin: 67 11:45:24 -2616.176104 0.0034 MDMin: 68 11:45:25 -2616.176112 0.0014 MDMin: 69 11:45:25 -2616.176122 0.0015 MDMin: 70 11:45:25 -2616.176134 0.0019 MDMin: 71 11:45:26 -2616.176148 0.0025 MDMin: 72 11:45:26 -2616.176160 0.0036 MDMin: 73 11:45:27 -2616.176169 0.0025 MDMin: 74 11:45:27 -2616.176175 0.0014 MDMin: 75 11:45:27 -2616.176183 0.0015 MDMin: 76 11:45:28 -2616.176191 0.0020 MDMin: 77 11:45:28 -2616.176202 0.0026 MDMin: 78 11:45:28 -2616.176210 0.0032 MDMin: 79 11:45:29 -2616.176218 0.0024 MDMin: 80 11:45:29 -2616.176222 0.0015 MDMin: 81 11:45:29 -2616.176227 0.0014 MDMin: 82 11:45:30 -2616.176232 0.0016 MDMin: 83 11:45:30 -2616.176237 0.0021 MDMin: 84 11:45:30 -2616.176243 0.0021 MDMin: 85 11:45:31 -2616.176246 0.0016 MDMin: 86 11:45:31 -2616.176250 0.0013 MDMin: 87 11:45:32 -2616.176254 0.0015 MDMin: 88 11:45:32 -2616.176258 0.0017 MDMin: 89 11:45:32 -2616.176263 0.0019 MDMin: 90 11:45:33 -2616.176266 0.0018 MDMin: 91 11:45:33 -2616.176270 0.0012 MDMin: 92 11:45:33 -2616.176272 0.0011 MDMin: 93 11:45:34 -2616.176276 0.0015 MDMin: 94 11:45:34 -2616.176279 0.0017 MDMin: 95 11:45:35 -2616.176281 0.0017 MDMin: 96 11:45:35 -2616.176285 0.0011 MDMin: 97 11:45:36 -2616.176287 0.0012 MDMin: 98 11:45:36 -2616.176289 0.0014 MDMin: 99 11:45:37 -2616.176292 0.0015 MDMin: 100 11:45:37 -2616.176293 0.0016 MDMin: 101 11:45:38 -2616.176295 0.0014 MDMin: 102 11:45:38 -2616.176297 0.0014 MDMin: 103 11:45:38 -2616.176299 0.0014 MDMin: 104 11:45:39 -2616.176301 0.0011 MDMin: 105 11:45:39 -2616.176302 0.0014 MDMin: 106 11:45:40 -2616.176304 0.0019 MDMin: 107 11:45:40 -2616.176306 0.0017 MDMin: 108 11:45:41 -2616.176307 0.0015 MDMin: 109 11:45:41 -2616.176308 0.0013 MDMin: 110 11:45:41 -2616.176310 0.0014 MDMin: 111 11:45:42 -2616.176311 0.0014 MDMin: 112 11:45:42 -2616.176312 0.0011 MDMin: 113 11:45:43 -2616.176313 0.0014 MDMin: 114 11:45:43 -2616.176314 0.0017 MDMin: 115 11:45:43 -2616.176315 0.0013 MDMin: 116 11:45:44 -2616.176316 0.0012 MDMin: 117 11:45:44 -2616.176317 0.0013 MDMin: 118 11:45:45 -2616.176318 0.0009 Optimization terminated successfully. Current function value: 2616.172761 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7178529659413471 Migration Energy: 0.6496874895606197 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.649096037726963, 0.71942556455258] [5, 0.6495068211809212, 0.7183271143671845] [6, 0.6496874895606197, 0.7178529659413471] [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: [0.649096037726963, 0.6495068211809212] Fitting Results: (array([ 0.64993781, -0.05387324]), 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: [0.6495068211809212, 0.6496874895606197] Fitting Results: (array([ 0.64993566, -0.0536049 ]), 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: [0.649096037726963, 0.6495068211809212, 0.6496874895606197] Fitting Results: (array([ 0.64993686, -0.053805 ]), array([2.49764096e-13]), 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: [0.71942556455258, 0.7183271143671845] Fitting Results: (array([0.71717464, 0.14405904]), 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: [0.7183271143671845, 0.7178529659413471] Fitting Results: (array([0.71720166, 0.1406814 ]), 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: [0.71942556455258, 0.7183271143671845, 0.7178529659413471] Fitting Results: (array([0.71718653, 0.14320011]), array([3.95729803e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6499356604118542, 1.2025509570356974e-06] Vacancy Formation Energy: [0.7172016631586032, 1.5136932150494609e-05] 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" 0.6499356604118542 "source-unit" "eV" "source-std-uncert-value" 1.2025509570356974e-06 } "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" 4.153700065612796 "source-unit" "angstrom" } "host-b" { "source-value" 4.153700065612796 "source-unit" "angstrom" } "host-c" { "source-value" 4.153700065612796 "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" 0.7172016631586032 "source-unit" "eV" "source-std-uncert-value" 1.5136932150494609e-05 } "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" 4.153700065612796 "source-unit" "angstrom" } "host-b" { "source-value" 4.153700065612796 "source-unit" "angstrom" } "host-c" { "source-value" 4.153700065612796 "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" -12.132284130800102 "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" 4.153700065612796 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.153700065612796 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.153700065612796 "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" [ "Au" ] } } ]