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_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_001 fcc [4.165284737944603] 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 12:47:08 -951.928373 2.6513 MDMin: 1 12:47:11 -952.396079 1.6672 MDMin: 2 12:47:16 -952.779327 0.4299 MDMin: 3 12:47:22 -952.858287 0.3124 MDMin: 4 12:47:29 -952.892621 0.1774 MDMin: 5 12:47:37 -952.907131 0.2213 MDMin: 6 12:47:44 -952.920461 0.1093 MDMin: 7 12:47:51 -952.926025 0.1126 MDMin: 8 12:47:56 -952.930054 0.1312 MDMin: 9 12:48:00 -952.932379 0.0761 MDMin: 10 12:48:05 -952.934848 0.0700 MDMin: 11 12:48:11 -952.937570 0.0826 MDMin: 12 12:48:13 -952.939872 0.0788 MDMin: 13 12:48:15 -952.941523 0.0547 MDMin: 14 12:48:16 -952.943403 0.0438 MDMin: 15 12:48:18 -952.945368 0.0538 MDMin: 16 12:48:22 -952.946741 0.0567 MDMin: 17 12:48:26 -952.947597 0.0335 MDMin: 18 12:48:31 -952.948497 0.0355 MDMin: 19 12:48:35 -952.949424 0.0351 MDMin: 20 12:48:39 -952.950085 0.0396 MDMin: 21 12:48:42 -952.950498 0.0233 MDMin: 22 12:48:46 -952.950957 0.0247 MDMin: 23 12:48:48 -952.951439 0.0262 MDMin: 24 12:48:52 -952.951773 0.0279 MDMin: 25 12:48:57 -952.951976 0.0252 MDMin: 26 12:49:03 -952.952226 0.0337 MDMin: 27 12:49:09 -952.952552 0.0336 MDMin: 28 12:49:14 -952.952909 0.0316 MDMin: 29 12:49:19 -952.953096 0.0313 MDMin: 30 12:49:24 -952.953282 0.0266 MDMin: 31 12:49:29 -952.953537 0.0333 MDMin: 32 12:49:34 -952.953701 0.0391 MDMin: 33 12:49:38 -952.953839 0.0370 MDMin: 34 12:49:43 -952.953950 0.0220 MDMin: 35 12:49:48 -952.954048 0.0236 MDMin: 36 12:49:53 -952.954119 0.0167 MDMin: 37 12:49:57 -952.954180 0.0252 MDMin: 38 12:50:01 -952.954232 0.0219 MDMin: 39 12:50:06 -952.954279 0.0204 MDMin: 40 12:50:10 -952.954316 0.0163 MDMin: 41 12:50:15 -952.954346 0.0142 MDMin: 42 12:50:20 -952.954374 0.0066 MDMin: 43 12:50:24 -952.954399 0.0213 MDMin: 44 12:50:29 -952.954421 0.0211 MDMin: 45 12:50:34 -952.954437 0.0128 MDMin: 46 12:50:38 -952.954454 0.0156 MDMin: 47 12:50:42 -952.954468 0.0064 MDMin: 48 12:50:46 -952.954481 0.0055 MDMin: 49 12:50:50 -952.954493 0.0048 MDMin: 50 12:50:54 -952.954502 0.0146 MDMin: 51 12:50:58 -952.954539 0.0184 MDMin: 52 12:51:02 -952.954562 0.0224 MDMin: 53 12:51:04 -952.954577 0.0267 MDMin: 54 12:51:05 -952.954592 0.0231 MDMin: 55 12:51:07 -952.954630 0.0141 MDMin: 56 12:51:09 -952.954653 0.0255 MDMin: 57 12:51:14 -952.954664 0.0221 MDMin: 58 12:51:18 -952.954672 0.0263 MDMin: 59 12:51:21 -952.954679 0.0148 MDMin: 60 12:51:25 -952.954686 0.0261 MDMin: 61 12:51:28 -952.954706 0.0209 MDMin: 62 12:51:32 -952.954715 0.0081 MDMin: 63 12:51:36 -952.954723 0.0242 MDMin: 64 12:51:40 -952.954728 0.0137 MDMin: 65 12:51:44 -952.954733 0.0084 MDMin: 66 12:51:48 -952.954737 0.0235 MDMin: 67 12:51:52 -952.954741 0.0123 MDMin: 68 12:51:56 -952.954745 0.0197 MDMin: 69 12:52:00 -952.954748 0.0200 MDMin: 70 12:52:03 -952.954751 0.0086 MDMin: 71 12:52:07 -952.954757 0.0203 MDMin: 72 12:52:10 -952.954788 0.0137 MDMin: 73 12:52:14 -952.954803 0.0141 MDMin: 74 12:52:18 -952.954810 0.0219 MDMin: 75 12:52:20 -952.954816 0.0139 MDMin: 76 12:52:24 -952.954821 0.0212 MDMin: 77 12:52:29 -952.954824 0.0139 MDMin: 78 12:52:33 -952.954826 0.0056 MDMin: 79 12:52:37 -952.954830 0.0220 MDMin: 80 12:52:40 -952.954833 0.0119 MDMin: 81 12:52:44 -952.954834 0.0138 MDMin: 82 12:52:48 -952.954836 0.0138 MDMin: 83 12:52:50 -952.954839 0.0216 MDMin: 84 12:52:54 -952.954840 0.0202 MDMin: 85 12:52:57 -952.954842 0.0121 MDMin: 86 12:53:01 -952.954844 0.0139 MDMin: 87 12:53:05 -952.954845 0.0058 MDMin: 88 12:53:09 -952.954847 0.0036 MDMin: 89 12:53:14 -952.954849 0.0027 MDMin: 90 12:53:16 -952.954851 0.0138 MDMin: 91 12:53:17 -952.954900 0.0073 MDMin: 92 12:53:18 -952.954930 0.0035 MDMin: 93 12:53:21 -952.954940 0.0032 MDMin: 94 12:53:24 -952.954942 0.0017 MDMin: 95 12:53:28 -952.954946 0.0016 MDMin: 96 12:53:32 -952.954951 0.0141 MDMin: 97 12:53:36 -952.954953 0.0044 MDMin: 98 12:53:40 -952.954956 0.0033 MDMin: 99 12:53:43 -952.954958 0.0138 MDMin: 100 12:53:47 -952.954959 0.0044 MDMin: 101 12:53:51 -952.954961 0.0031 MDMin: 102 12:53:54 -952.954962 0.0023 MDMin: 103 12:53:57 -952.954963 0.0012 MDMin: 104 12:53:58 -952.954965 0.0012 MDMin: 105 12:54:00 -952.954967 0.0199 MDMin: 106 12:54:04 -952.954968 0.0087 MDMin: 107 12:54:07 -952.954969 0.0038 MDMin: 108 12:54:10 -952.954970 0.0024 MDMin: 109 12:54:13 -952.954971 0.0019 MDMin: 110 12:54:16 -952.954972 0.0010 MDMin: 111 12:54:20 -952.954974 0.0010 MDMin: 112 12:54:24 -952.954975 0.0006 Optimization terminated successfully. Current function value: 952.948538 Iterations: 16 Function evaluations: 32 Formation Energy: 1.4818117544205052 Migration Energy: 1.6071437006179394 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:54:38 -1866.725036 2.6513 MDMin: 1 12:54:43 -1867.192741 1.6672 MDMin: 2 12:54:47 -1867.575995 0.4299 MDMin: 3 12:54:51 -1867.654948 0.3125 MDMin: 4 12:54:56 -1867.689309 0.1773 MDMin: 5 12:55:00 -1867.703904 0.2209 MDMin: 6 12:55:05 -1867.717314 0.1093 MDMin: 7 12:55:08 -1867.722938 0.1117 MDMin: 8 12:55:12 -1867.727024 0.1292 MDMin: 9 12:55:16 -1867.729408 0.0749 MDMin: 10 12:55:20 -1867.731950 0.0680 MDMin: 11 12:55:24 -1867.734704 0.0802 MDMin: 12 12:55:28 -1867.736750 0.0814 MDMin: 13 12:55:33 -1867.738033 0.0494 MDMin: 14 12:55:37 -1867.739674 0.0427 MDMin: 15 12:55:40 -1867.741437 0.0532 MDMin: 16 12:55:44 -1867.742892 0.0579 MDMin: 17 12:55:48 -1867.743696 0.0362 MDMin: 18 12:55:52 -1867.744716 0.0353 MDMin: 19 12:55:57 -1867.745983 0.0384 MDMin: 20 12:56:00 -1867.746876 0.0493 MDMin: 21 12:56:04 -1867.747376 0.0289 MDMin: 22 12:56:08 -1867.748008 0.0311 MDMin: 23 12:56:13 -1867.748694 0.0326 MDMin: 24 12:56:16 -1867.749193 0.0455 MDMin: 25 12:56:20 -1867.749502 0.0214 MDMin: 26 12:56:25 -1867.749857 0.0253 MDMin: 27 12:56:29 -1867.750245 0.0270 MDMin: 28 12:56:32 -1867.750540 0.0332 MDMin: 29 12:56:37 -1867.750738 0.0174 MDMin: 30 12:56:42 -1867.750955 0.0179 MDMin: 31 12:56:47 -1867.751261 0.0178 MDMin: 32 12:56:51 -1867.751473 0.0172 MDMin: 33 12:56:55 -1867.751608 0.0164 MDMin: 34 12:56:59 -1867.751757 0.0116 MDMin: 35 12:57:04 -1867.751928 0.0168 MDMin: 36 12:57:08 -1867.752070 0.0169 MDMin: 37 12:57:12 -1867.752168 0.0159 MDMin: 38 12:57:16 -1867.752274 0.0170 MDMin: 39 12:57:20 -1867.752395 0.0118 MDMin: 40 12:57:23 -1867.752491 0.0133 MDMin: 41 12:57:28 -1867.752548 0.0073 MDMin: 42 12:57:30 -1867.752615 0.0067 MDMin: 43 12:57:31 -1867.752694 0.0187 MDMin: 44 12:57:36 -1867.752750 0.0124 MDMin: 45 12:57:40 -1867.752788 0.0204 MDMin: 46 12:57:44 -1867.752831 0.0155 MDMin: 47 12:57:47 -1867.752881 0.0152 MDMin: 48 12:57:49 -1867.752923 0.0105 MDMin: 49 12:57:53 -1867.752948 0.0059 MDMin: 50 12:57:57 -1867.752972 0.0146 MDMin: 51 12:58:02 -1867.753000 0.0071 MDMin: 52 12:58:07 -1867.753025 0.0057 MDMin: 53 12:58:11 -1867.753047 0.0139 MDMin: 54 12:58:15 -1867.753064 0.0170 MDMin: 55 12:58:19 -1867.753083 0.0145 MDMin: 56 12:58:23 -1867.753100 0.0049 MDMin: 57 12:58:27 -1867.753113 0.0052 MDMin: 58 12:58:31 -1867.753126 0.0197 MDMin: 59 12:58:35 -1867.753137 0.0036 MDMin: 60 12:58:39 -1867.753148 0.0038 MDMin: 61 12:58:43 -1867.753161 0.0050 MDMin: 62 12:58:47 -1867.753167 0.0025 MDMin: 63 12:58:51 -1867.753175 0.0024 MDMin: 64 12:58:55 -1867.753184 0.0026 MDMin: 65 12:59:01 -1867.753192 0.0033 MDMin: 66 12:59:05 -1867.753199 0.0020 MDMin: 67 12:59:09 -1867.753204 0.0199 MDMin: 68 12:59:13 -1867.753210 0.0198 MDMin: 69 12:59:21 -1867.753215 0.0059 MDMin: 70 12:59:27 -1867.753221 0.0024 MDMin: 71 12:59:32 -1867.753226 0.0022 MDMin: 72 12:59:36 -1867.753230 0.0021 MDMin: 73 12:59:40 -1867.753235 0.0014 MDMin: 74 12:59:45 -1867.753238 0.0020 MDMin: 75 12:59:51 -1867.753243 0.0020 MDMin: 76 12:59:55 -1867.753246 0.0019 MDMin: 77 13:00:01 -1867.753249 0.0021 MDMin: 78 13:00:04 -1867.753253 0.0011 MDMin: 79 13:00:09 -1867.753256 0.0137 MDMin: 80 13:00:14 -1867.753259 0.0059 MDMin: 81 13:00:18 -1867.753262 0.0027 MDMin: 82 13:00:23 -1867.753266 0.0023 MDMin: 83 13:00:27 -1867.753267 0.0013 MDMin: 84 13:00:30 -1867.753270 0.0022 MDMin: 85 13:00:34 -1867.753273 0.0026 MDMin: 86 13:00:38 -1867.753276 0.0011 MDMin: 87 13:00:43 -1867.753278 0.0011 MDMin: 88 13:00:47 -1867.753279 0.0022 MDMin: 89 13:00:51 -1867.753281 0.0014 MDMin: 90 13:00:55 -1867.753283 0.0019 MDMin: 91 13:00:59 -1867.753285 0.0019 MDMin: 92 13:01:03 -1867.753287 0.0009 Optimization terminated successfully. Current function value: 1867.746911 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4818117468464607 Migration Energy: 1.6054311279924605 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:01:22 -3231.421693 2.6513 MDMin: 1 13:01:27 -3231.889398 1.6672 MDMin: 2 13:01:32 -3232.272653 0.4299 MDMin: 3 13:01:37 -3232.351607 0.3125 MDMin: 4 13:01:41 -3232.385967 0.1773 MDMin: 5 13:01:46 -3232.400568 0.2209 MDMin: 6 13:01:52 -3232.414005 0.1094 MDMin: 7 13:01:56 -3232.419661 0.1118 MDMin: 8 13:02:00 -3232.423775 0.1295 MDMin: 9 13:02:05 -3232.426174 0.0751 MDMin: 10 13:02:11 -3232.428730 0.0680 MDMin: 11 13:02:14 -3232.431502 0.0801 MDMin: 12 13:02:19 -3232.433564 0.0817 MDMin: 13 13:02:24 -3232.434860 0.0492 MDMin: 14 13:02:30 -3232.436514 0.0432 MDMin: 15 13:02:34 -3232.438291 0.0525 MDMin: 16 13:02:39 -3232.439722 0.0588 MDMin: 17 13:02:44 -3232.440592 0.0366 MDMin: 18 13:02:48 -3232.441602 0.0360 MDMin: 19 13:02:52 -3232.442732 0.0394 MDMin: 20 13:02:56 -3232.443685 0.0502 MDMin: 21 13:03:02 -3232.444213 0.0299 MDMin: 22 13:03:07 -3232.444890 0.0327 MDMin: 23 13:03:12 -3232.445601 0.0341 MDMin: 24 13:03:17 -3232.446124 0.0475 MDMin: 25 13:03:21 -3232.446464 0.0269 MDMin: 26 13:03:25 -3232.446847 0.0271 MDMin: 27 13:03:29 -3232.447273 0.0263 MDMin: 28 13:03:34 -3232.447611 0.0326 MDMin: 29 13:03:40 -3232.447874 0.0244 MDMin: 30 13:03:45 -3232.448153 0.0147 MDMin: 31 13:03:51 -3232.448466 0.0165 MDMin: 32 13:03:56 -3232.448714 0.0188 MDMin: 33 13:04:01 -3232.448878 0.0156 MDMin: 34 13:04:07 -3232.449068 0.0182 MDMin: 35 13:04:13 -3232.449305 0.0153 MDMin: 36 13:04:18 -3232.449491 0.0172 MDMin: 37 13:04:24 -3232.449613 0.0123 MDMin: 38 13:04:29 -3232.449753 0.0094 MDMin: 39 13:04:34 -3232.449913 0.0134 MDMin: 40 13:04:38 -3232.450045 0.0121 MDMin: 41 13:04:43 -3232.450133 0.0166 MDMin: 42 13:04:47 -3232.450232 0.0071 MDMin: 43 13:04:52 -3232.450348 0.0109 MDMin: 44 13:04:57 -3232.450442 0.0106 MDMin: 45 13:05:03 -3232.450511 0.0088 MDMin: 46 13:05:09 -3232.450578 0.0053 MDMin: 47 13:05:14 -3232.450662 0.0154 MDMin: 48 13:05:19 -3232.450735 0.0210 MDMin: 49 13:05:23 -3232.450784 0.0074 MDMin: 50 13:05:28 -3232.450832 0.0049 MDMin: 51 13:05:33 -3232.450886 0.0064 MDMin: 52 13:05:39 -3232.450939 0.0073 MDMin: 53 13:05:44 -3232.450977 0.0065 MDMin: 54 13:05:49 -3232.451010 0.0045 MDMin: 55 13:05:54 -3232.451047 0.0149 MDMin: 56 13:05:59 -3232.451089 0.0149 MDMin: 57 13:06:03 -3232.451116 0.0072 MDMin: 58 13:06:08 -3232.451139 0.0047 MDMin: 59 13:06:13 -3232.451168 0.0057 MDMin: 60 13:06:17 -3232.451196 0.0141 MDMin: 61 13:06:22 -3232.451220 0.0066 MDMin: 62 13:06:26 -3232.451237 0.0044 MDMin: 63 13:06:31 -3232.451257 0.0048 MDMin: 64 13:06:36 -3232.451278 0.0057 MDMin: 65 13:06:41 -3232.451295 0.0055 MDMin: 66 13:06:46 -3232.451309 0.0035 MDMin: 67 13:06:50 -3232.451323 0.0035 MDMin: 68 13:06:55 -3232.451340 0.0043 MDMin: 69 13:06:59 -3232.451354 0.0044 MDMin: 70 13:07:04 -3232.451364 0.0026 MDMin: 71 13:07:09 -3232.451375 0.0025 MDMin: 72 13:07:13 -3232.451388 0.0031 MDMin: 73 13:07:18 -3232.451400 0.0034 MDMin: 74 13:07:22 -3232.451407 0.0019 MDMin: 75 13:07:27 -3232.451416 0.0018 MDMin: 76 13:07:32 -3232.451425 0.0022 MDMin: 77 13:07:37 -3232.451435 0.0026 MDMin: 78 13:07:41 -3232.451440 0.0019 MDMin: 79 13:07:46 -3232.451446 0.0021 MDMin: 80 13:07:51 -3232.451455 0.0135 MDMin: 81 13:07:55 -3232.451461 0.0134 MDMin: 82 13:07:58 -3232.451466 0.0046 MDMin: 83 13:08:03 -3232.451472 0.0020 MDMin: 84 13:08:08 -3232.451477 0.0023 MDMin: 85 13:08:13 -3232.451482 0.0022 MDMin: 86 13:08:18 -3232.451486 0.0017 MDMin: 87 13:08:22 -3232.451489 0.0021 MDMin: 88 13:08:26 -3232.451494 0.0022 MDMin: 89 13:08:31 -3232.451499 0.0020 MDMin: 90 13:08:35 -3232.451501 0.0020 MDMin: 91 13:08:40 -3232.451505 0.0019 MDMin: 92 13:08:44 -3232.451509 0.0016 MDMin: 93 13:08:48 -3232.451511 0.0020 MDMin: 94 13:08:53 -3232.451515 0.0137 MDMin: 95 13:08:57 -3232.451517 0.0137 MDMin: 96 13:09:01 -3232.451519 0.0032 MDMin: 97 13:09:05 -3232.451524 0.0027 MDMin: 98 13:09:09 -3232.451527 0.0015 MDMin: 99 13:09:12 -3232.451529 0.0009 Optimization terminated successfully. Current function value: 3232.445159 Iterations: 16 Function evaluations: 32 Formation Energy: 1.4818117353197522 Migration Energy: 1.6038413532501181 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.6071437006179394, 1.4818117544205052] [5, 1.6054311279924605, 1.4818117468464607] [6, 1.6038413532501181, 1.4818117353197522] [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: [1.6071437006179394, 1.6054311279924605] Fitting Results: (array([1.60363433, 0.22459969]), 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: [1.6054311279924605, 1.6038413532501181] Fitting Results: (array([1.6016576 , 0.47169141]), 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: [1.6071437006179394, 1.6054311279924605, 1.6038413532501181] Fitting Results: (array([1.60276494, 0.2874346 ]), array([2.11781741e-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: [1.4818117544205052, 1.4818117468464607] Fitting Results: (array([1.48181174e+00, 9.93317295e-07]), 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: [1.4818117468464607, 1.4818117353197522] Fitting Results: (array([1.48181172e+00, 3.42001241e-06]), 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: [1.4818117544205052, 1.4818117468464607, 1.4818117353197522] Fitting Results: (array([1.48181173e+00, 1.61042087e-06]), array([2.04269043e-17]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.6016575967359117, 0.0011073444718332492] Vacancy Formation Energy: [1.4818117194863614, 1.0875262690390741e-08] 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" 1.6016575967359117 "source-unit" "eV" "source-std-uncert-value" 0.0011073444718332492 } "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" 4.165284737944603 "source-unit" "angstrom" } "host-b" { "source-value" 4.165284737944603 "source-unit" "angstrom" } "host-c" { "source-value" 4.165284737944603 "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" 1.4818117194863614 "source-unit" "eV" "source-std-uncert-value" 1.0875262690390741e-08 } "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" 4.165284737944603 "source-unit" "angstrom" } "host-b" { "source-value" 4.165284737944603 "source-unit" "angstrom" } "host-c" { "source-value" 4.165284737944603 "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" -14.996666566750202 "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" 4.165284737944603 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.165284737944603 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.165284737944603 "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" ] } } ]