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: Sr LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 fcc [5.36352859139443] 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 10:16:39 -281.090918 2.6411 MDMin: 1 10:16:40 -281.565870 1.8575 MDMin: 2 10:16:41 -282.131206 0.5342 MDMin: 3 10:16:42 -282.277456 0.2033 MDMin: 4 10:16:43 -282.303742 0.0848 MDMin: 5 10:16:44 -282.323767 0.0592 MDMin: 6 10:16:45 -282.339056 0.0444 MDMin: 7 10:16:47 -282.349312 0.0741 MDMin: 8 10:16:48 -282.353610 0.1092 MDMin: 9 10:16:49 -282.354097 0.0701 MDMin: 10 10:16:51 -282.355185 0.0237 MDMin: 11 10:16:52 -282.356762 0.0176 MDMin: 12 10:16:53 -282.358521 0.0165 MDMin: 13 10:16:53 -282.360377 0.0162 MDMin: 14 10:16:54 -282.362163 0.0282 MDMin: 15 10:16:55 -282.363365 0.0552 MDMin: 16 10:16:56 -282.363710 0.0129 MDMin: 17 10:16:57 -282.364196 0.0100 MDMin: 18 10:16:59 -282.364763 0.0103 MDMin: 19 10:16:59 -282.365357 0.0129 MDMin: 20 10:17:00 -282.365927 0.0234 MDMin: 21 10:17:01 -282.366301 0.0275 MDMin: 22 10:17:01 -282.366430 0.0072 MDMin: 23 10:17:02 -282.366621 0.0070 MDMin: 24 10:17:03 -282.366864 0.0067 MDMin: 25 10:17:03 -282.367124 0.0059 MDMin: 26 10:17:04 -282.367406 0.0075 MDMin: 27 10:17:05 -282.367621 0.0167 MDMin: 28 10:17:05 -282.367732 0.0112 MDMin: 29 10:17:06 -282.367774 0.0048 MDMin: 30 10:17:07 -282.367840 0.0041 MDMin: 31 10:17:08 -282.367919 0.0041 MDMin: 32 10:17:09 -282.368008 0.0036 MDMin: 33 10:17:09 -282.368106 0.0044 MDMin: 34 10:17:10 -282.368185 0.0073 MDMin: 35 10:17:11 -282.368241 0.0072 MDMin: 36 10:17:12 -282.368258 0.0038 MDMin: 37 10:17:13 -282.368282 0.0025 MDMin: 38 10:17:14 -282.368306 0.0024 MDMin: 39 10:17:15 -282.368336 0.0024 MDMin: 40 10:17:16 -282.368369 0.0032 MDMin: 41 10:17:16 -282.368396 0.0054 MDMin: 42 10:17:17 -282.368414 0.0041 MDMin: 43 10:17:18 -282.368422 0.0019 MDMin: 44 10:17:18 -282.368431 0.0017 MDMin: 45 10:17:19 -282.368445 0.0020 MDMin: 46 10:17:20 -282.368459 0.0026 MDMin: 47 10:17:20 -282.368474 0.0037 MDMin: 48 10:17:21 -282.368486 0.0050 MDMin: 49 10:17:22 -282.368499 0.0026 MDMin: 50 10:17:23 -282.368504 0.0014 MDMin: 51 10:17:24 -282.368509 0.0016 MDMin: 52 10:17:25 -282.368515 0.0019 MDMin: 53 10:17:26 -282.368521 0.0023 MDMin: 54 10:17:27 -282.368528 0.0026 MDMin: 55 10:17:28 -282.368533 0.0019 MDMin: 56 10:17:29 -282.368537 0.0014 MDMin: 57 10:17:30 -282.368539 0.0015 MDMin: 58 10:17:31 -282.368543 0.0017 MDMin: 59 10:17:32 -282.368546 0.0019 MDMin: 60 10:17:33 -282.368550 0.0007 Optimization terminated successfully. Current function value: 282.363850 Iterations: 15 Function evaluations: 30 Formation Energy: 1.100080049050689 Migration Energy: 0.8346295608342871 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:17:36 -553.125783 2.6409 MDMin: 1 10:17:38 -553.600683 1.8574 MDMin: 2 10:17:39 -554.165970 0.5342 MDMin: 3 10:17:40 -554.312101 0.2032 MDMin: 4 10:17:41 -554.338288 0.0849 MDMin: 5 10:17:42 -554.358267 0.0593 MDMin: 6 10:17:42 -554.373579 0.0442 MDMin: 7 10:17:44 -554.383822 0.0742 MDMin: 8 10:17:45 -554.388031 0.1088 MDMin: 9 10:17:46 -554.388459 0.0733 MDMin: 10 10:17:47 -554.389467 0.0257 MDMin: 11 10:17:49 -554.390998 0.0177 MDMin: 12 10:17:51 -554.392714 0.0162 MDMin: 13 10:17:52 -554.394547 0.0157 MDMin: 14 10:17:53 -554.396361 0.0253 MDMin: 15 10:17:54 -554.397704 0.0462 MDMin: 16 10:17:54 -554.398206 0.0202 MDMin: 17 10:17:55 -554.398688 0.0109 MDMin: 18 10:17:56 -554.399269 0.0111 MDMin: 19 10:17:57 -554.399914 0.0127 MDMin: 20 10:17:58 -554.400579 0.0228 MDMin: 21 10:17:59 -554.401128 0.0341 MDMin: 22 10:18:00 -554.401371 0.0127 MDMin: 23 10:18:01 -554.401612 0.0088 MDMin: 24 10:18:03 -554.401904 0.0073 MDMin: 25 10:18:04 -554.402247 0.0080 MDMin: 26 10:18:05 -554.402628 0.0082 MDMin: 27 10:18:05 -554.402984 0.0153 MDMin: 28 10:18:07 -554.403234 0.0168 MDMin: 29 10:18:08 -554.403335 0.0056 MDMin: 30 10:18:10 -554.403466 0.0054 MDMin: 31 10:18:11 -554.403632 0.0051 MDMin: 32 10:18:12 -554.403822 0.0051 MDMin: 33 10:18:14 -554.404017 0.0084 MDMin: 34 10:18:15 -554.404184 0.0171 MDMin: 35 10:18:17 -554.404251 0.0046 MDMin: 36 10:18:18 -554.404307 0.0041 MDMin: 37 10:18:19 -554.404380 0.0038 MDMin: 38 10:18:20 -554.404469 0.0038 MDMin: 39 10:18:22 -554.404565 0.0037 MDMin: 40 10:18:23 -554.404660 0.0066 MDMin: 41 10:18:25 -554.404723 0.0089 MDMin: 42 10:18:25 -554.404746 0.0030 MDMin: 43 10:18:27 -554.404778 0.0029 MDMin: 44 10:18:28 -554.404820 0.0027 MDMin: 45 10:18:29 -554.404869 0.0027 MDMin: 46 10:18:30 -554.404921 0.0037 MDMin: 47 10:18:31 -554.404967 0.0059 MDMin: 48 10:18:32 -554.404995 0.0037 MDMin: 49 10:18:33 -554.405009 0.0021 MDMin: 50 10:18:35 -554.405028 0.0020 MDMin: 51 10:18:36 -554.405053 0.0021 MDMin: 52 10:18:38 -554.405080 0.0027 MDMin: 53 10:18:39 -554.405110 0.0042 MDMin: 54 10:18:40 -554.405132 0.0064 MDMin: 55 10:18:41 -554.405156 0.0032 MDMin: 56 10:18:43 -554.405166 0.0015 MDMin: 57 10:18:45 -554.405177 0.0015 MDMin: 58 10:18:46 -554.405189 0.0018 MDMin: 59 10:18:47 -554.405204 0.0026 MDMin: 60 10:18:48 -554.405217 0.0036 MDMin: 61 10:18:48 -554.405230 0.0037 MDMin: 62 10:18:50 -554.405237 0.0012 MDMin: 63 10:18:51 -554.405242 0.0015 MDMin: 64 10:18:51 -554.405248 0.0016 MDMin: 65 10:18:52 -554.405257 0.0021 MDMin: 66 10:18:53 -554.405264 0.0026 MDMin: 67 10:18:54 -554.405272 0.0027 MDMin: 68 10:18:55 -554.405276 0.0026 MDMin: 69 10:18:56 -554.405280 0.0019 MDMin: 70 10:18:57 -554.405284 0.0017 MDMin: 71 10:18:58 -554.405287 0.0020 MDMin: 72 10:19:00 -554.405292 0.0028 MDMin: 73 10:19:01 -554.405295 0.0033 MDMin: 74 10:19:02 -554.405299 0.0027 MDMin: 75 10:19:03 -554.405301 0.0023 MDMin: 76 10:19:04 -554.405304 0.0021 MDMin: 77 10:19:05 -554.405307 0.0021 MDMin: 78 10:19:07 -554.405309 0.0020 MDMin: 79 10:19:08 -554.405312 0.0019 MDMin: 80 10:19:09 -554.405314 0.0022 MDMin: 81 10:19:11 -554.405317 0.0023 MDMin: 82 10:19:12 -554.405318 0.0018 MDMin: 83 10:19:14 -554.405320 0.0013 MDMin: 84 10:19:15 -554.405322 0.0014 MDMin: 85 10:19:16 -554.405324 0.0015 MDMin: 86 10:19:17 -554.405326 0.0015 MDMin: 87 10:19:18 -554.405327 0.0015 MDMin: 88 10:19:20 -554.405329 0.0010 MDMin: 89 10:19:21 -554.405330 0.0013 MDMin: 90 10:19:22 -554.405332 0.0016 MDMin: 91 10:19:23 -554.405334 0.0013 MDMin: 92 10:19:24 -554.405335 0.0012 MDMin: 93 10:19:24 -554.405336 0.0013 MDMin: 94 10:19:25 -554.405337 0.0013 MDMin: 95 10:19:26 -554.405338 0.0014 MDMin: 96 10:19:27 -554.405339 0.0013 MDMin: 97 10:19:28 -554.405340 0.0013 MDMin: 98 10:19:29 -554.405341 0.0013 MDMin: 99 10:19:31 -554.405342 0.0005 Optimization terminated successfully. Current function value: 554.400610 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1000303762940575 Migration Energy: 0.8326193434160132 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:19:50 -958.948036 2.6410 MDMin: 1 10:19:52 -959.422941 1.8574 MDMin: 2 10:19:54 -959.988235 0.5342 MDMin: 3 10:19:56 -960.134378 0.2032 MDMin: 4 10:19:59 -960.160567 0.0849 MDMin: 5 10:20:00 -960.180535 0.0593 MDMin: 6 10:20:02 -960.195827 0.0442 MDMin: 7 10:20:04 -960.206069 0.0742 MDMin: 8 10:20:06 -960.210289 0.1087 MDMin: 9 10:20:08 -960.210722 0.0729 MDMin: 10 10:20:10 -960.211736 0.0254 MDMin: 11 10:20:12 -960.213268 0.0177 MDMin: 12 10:20:14 -960.214979 0.0162 MDMin: 13 10:20:16 -960.216802 0.0158 MDMin: 14 10:20:18 -960.218594 0.0257 MDMin: 15 10:20:21 -960.219900 0.0469 MDMin: 16 10:20:23 -960.220373 0.0184 MDMin: 17 10:20:25 -960.220862 0.0108 MDMin: 18 10:20:27 -960.221450 0.0110 MDMin: 19 10:20:30 -960.222096 0.0133 MDMin: 20 10:20:31 -960.222758 0.0241 MDMin: 21 10:20:33 -960.223288 0.0340 MDMin: 22 10:20:35 -960.223522 0.0108 MDMin: 23 10:20:37 -960.223779 0.0087 MDMin: 24 10:20:39 -960.224091 0.0072 MDMin: 25 10:20:41 -960.224458 0.0081 MDMin: 26 10:20:43 -960.224864 0.0086 MDMin: 27 10:20:44 -960.225243 0.0169 MDMin: 28 10:20:45 -960.225503 0.0171 MDMin: 29 10:20:48 -960.225619 0.0057 MDMin: 30 10:20:50 -960.225768 0.0053 MDMin: 31 10:20:52 -960.225963 0.0052 MDMin: 32 10:20:54 -960.226179 0.0050 MDMin: 33 10:20:56 -960.226423 0.0081 MDMin: 34 10:20:58 -960.226627 0.0177 MDMin: 35 10:21:00 -960.226737 0.0106 MDMin: 36 10:21:02 -960.226793 0.0041 MDMin: 37 10:21:04 -960.226874 0.0040 MDMin: 38 10:21:06 -960.226977 0.0038 MDMin: 39 10:21:08 -960.227103 0.0036 MDMin: 40 10:21:10 -960.227239 0.0044 MDMin: 41 10:21:12 -960.227381 0.0079 MDMin: 42 10:21:14 -960.227472 0.0152 MDMin: 43 10:21:16 -960.227589 0.0077 MDMin: 44 10:21:19 -960.227616 0.0029 MDMin: 45 10:21:21 -960.227657 0.0027 MDMin: 46 10:21:23 -960.227709 0.0027 MDMin: 47 10:21:25 -960.227767 0.0026 MDMin: 48 10:21:26 -960.227837 0.0026 MDMin: 49 10:21:28 -960.227906 0.0057 MDMin: 50 10:21:30 -960.227953 0.0084 MDMin: 51 10:21:32 -960.227969 0.0023 MDMin: 52 10:21:34 -960.227993 0.0022 MDMin: 53 10:21:36 -960.228024 0.0021 MDMin: 54 10:21:37 -960.228060 0.0024 MDMin: 55 10:21:39 -960.228099 0.0032 MDMin: 56 10:21:41 -960.228134 0.0052 MDMin: 57 10:21:43 -960.228156 0.0031 MDMin: 58 10:21:44 -960.228170 0.0018 MDMin: 59 10:21:46 -960.228189 0.0017 MDMin: 60 10:21:48 -960.228210 0.0020 MDMin: 61 10:21:50 -960.228237 0.0027 MDMin: 62 10:21:52 -960.228262 0.0037 MDMin: 63 10:21:54 -960.228286 0.0040 MDMin: 64 10:21:56 -960.228299 0.0016 MDMin: 65 10:21:58 -960.228311 0.0016 MDMin: 66 10:21:59 -960.228324 0.0018 MDMin: 67 10:22:01 -960.228341 0.0023 MDMin: 68 10:22:03 -960.228356 0.0030 MDMin: 69 10:22:05 -960.228373 0.0032 MDMin: 70 10:22:07 -960.228384 0.0034 MDMin: 71 10:22:09 -960.228392 0.0016 MDMin: 72 10:22:11 -960.228398 0.0015 MDMin: 73 10:22:13 -960.228407 0.0017 MDMin: 74 10:22:15 -960.228417 0.0021 MDMin: 75 10:22:16 -960.228427 0.0032 MDMin: 76 10:22:18 -960.228436 0.0039 MDMin: 77 10:22:20 -960.228441 0.0025 MDMin: 78 10:22:22 -960.228447 0.0020 MDMin: 79 10:22:24 -960.228452 0.0024 MDMin: 80 10:22:25 -960.228459 0.0037 MDMin: 81 10:22:27 -960.228465 0.0056 MDMin: 82 10:22:28 -960.228470 0.0048 MDMin: 83 10:22:30 -960.228474 0.0025 MDMin: 84 10:22:31 -960.228477 0.0019 MDMin: 85 10:22:33 -960.228482 0.0022 MDMin: 86 10:22:35 -960.228486 0.0032 MDMin: 87 10:22:35 -960.228492 0.0044 MDMin: 88 10:22:37 -960.228495 0.0039 MDMin: 89 10:22:39 -960.228498 0.0023 MDMin: 90 10:22:41 -960.228501 0.0021 MDMin: 91 10:22:43 -960.228504 0.0024 MDMin: 92 10:22:44 -960.228508 0.0030 MDMin: 93 10:22:46 -960.228511 0.0033 MDMin: 94 10:22:48 -960.228514 0.0027 MDMin: 95 10:22:50 -960.228516 0.0020 MDMin: 96 10:22:52 -960.228519 0.0018 MDMin: 97 10:22:54 -960.228521 0.0020 MDMin: 98 10:22:55 -960.228524 0.0023 MDMin: 99 10:22:57 -960.228526 0.0024 MDMin: 100 10:22:59 -960.228528 0.0021 MDMin: 101 10:23:01 -960.228530 0.0022 MDMin: 102 10:23:02 -960.228532 0.0023 MDMin: 103 10:23:03 -960.228534 0.0019 MDMin: 104 10:23:05 -960.228536 0.0016 MDMin: 105 10:23:06 -960.228537 0.0014 MDMin: 106 10:23:08 -960.228539 0.0015 MDMin: 107 10:23:09 -960.228540 0.0015 MDMin: 108 10:23:11 -960.228542 0.0015 MDMin: 109 10:23:12 -960.228544 0.0015 MDMin: 110 10:23:13 -960.228545 0.0014 MDMin: 111 10:23:15 -960.228546 0.0014 MDMin: 112 10:23:16 -960.228548 0.0014 MDMin: 113 10:23:18 -960.228549 0.0015 MDMin: 114 10:23:19 -960.228550 0.0015 MDMin: 115 10:23:20 -960.228551 0.0015 MDMin: 116 10:23:20 -960.228552 0.0014 MDMin: 117 10:23:22 -960.228554 0.0014 MDMin: 118 10:23:23 -960.228554 0.0014 MDMin: 119 10:23:25 -960.228556 0.0014 MDMin: 120 10:23:27 -960.228556 0.0014 MDMin: 121 10:23:28 -960.228557 0.0014 MDMin: 122 10:23:29 -960.228558 0.0014 MDMin: 123 10:23:30 -960.228559 0.0014 MDMin: 124 10:23:30 -960.228559 0.0013 MDMin: 125 10:23:31 -960.228561 0.0013 MDMin: 126 10:23:32 -960.228561 0.0013 MDMin: 127 10:23:32 -960.228562 0.0013 MDMin: 128 10:23:33 -960.228562 0.0013 MDMin: 129 10:23:34 -960.228563 0.0013 MDMin: 130 10:23:36 -960.228563 0.0012 MDMin: 131 10:23:38 -960.228564 0.0012 MDMin: 132 10:23:40 -960.228564 0.0012 MDMin: 133 10:23:42 -960.228565 0.0012 MDMin: 134 10:23:44 -960.228565 0.0012 MDMin: 135 10:23:44 -960.228566 0.0012 MDMin: 136 10:23:46 -960.228566 0.0012 MDMin: 137 10:23:47 -960.228567 0.0012 MDMin: 138 10:23:48 -960.228567 0.0011 MDMin: 139 10:23:49 -960.228567 0.0011 MDMin: 140 10:23:50 -960.228567 0.0011 MDMin: 141 10:23:51 -960.228568 0.0011 MDMin: 142 10:23:53 -960.228568 0.0011 MDMin: 143 10:23:55 -960.228568 0.0011 MDMin: 144 10:23:56 -960.228568 0.0011 MDMin: 145 10:23:57 -960.228569 0.0011 MDMin: 146 10:23:59 -960.228569 0.0011 MDMin: 147 10:23:59 -960.228569 0.0011 MDMin: 148 10:24:00 -960.228569 0.0011 MDMin: 149 10:24:01 -960.228570 0.0010 MDMin: 150 10:24:02 -960.228570 0.0010 MDMin: 151 10:24:03 -960.228570 0.0010 MDMin: 152 10:24:05 -960.228570 0.0010 MDMin: 153 10:24:07 -960.228570 0.0010 MDMin: 154 10:24:08 -960.228570 0.0010 MDMin: 155 10:24:09 -960.228571 0.0010 MDMin: 156 10:24:10 -960.228571 0.0010 MDMin: 157 10:24:12 -960.228571 0.0010 MDMin: 158 10:24:13 -960.228571 0.0010 Optimization terminated successfully. Current function value: 960.223821 Iterations: 15 Function evaluations: 30 Formation Energy: 1.100027335322693 Migration Energy: 0.8316691447856783 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8346295608342871, 1.100080049050689] [5, 0.8326193434160132, 1.1000303762940575] [6, 0.8316691447856783, 1.100027335322693] [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: [0.8346295608342871, 0.8326193434160132] Fitting Results: (array([0.83051026, 0.26363507]), 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: [0.8326193434160132, 0.8316691447856783] Fitting Results: (array([0.83036393, 0.28192707]), 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: [0.8346295608342871, 0.8326193434160132, 0.8316691447856783] Fitting Results: (array([0.8304459 , 0.26828669]), array([1.1606313e-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: [1.100080049050689, 1.1000303762940575] Fitting Results: (array([1.09997826, 0.00651446]), 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: [1.1000303762940575, 1.100027335322693] Fitting Results: (array([1.10002316e+00, 9.02266229e-04]), 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: [1.100080049050689, 1.1000303762940575, 1.100027335322693] Fitting Results: (array([1.09999801, 0.00508729]), array([1.09254021e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.830363926886867, 8.197579242796849e-05] Vacancy Formation Energy: [1.1000231581642257, 2.5151112547749932e-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" 0.830363926886867 "source-unit" "eV" "source-std-uncert-value" 8.197579242796849e-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" 5.36352859139443 "source-unit" "angstrom" } "host-b" { "source-value" 5.36352859139443 "source-unit" "angstrom" } "host-c" { "source-value" 5.36352859139443 "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" [ "Sr" ] } } { "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" 1.1000231581642257 "source-unit" "eV" "source-std-uncert-value" 2.5151112547749932e-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" 5.36352859139443 "source-unit" "angstrom" } "host-b" { "source-value" 5.36352859139443 "source-unit" "angstrom" } "host-c" { "source-value" 5.36352859139443 "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" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" -4.459585249454754 "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" 5.36352859139443 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.36352859139443 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.36352859139443 "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" [ "Sr" ] } } ]