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 Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Sr__MO_497591319122_001 fcc [6.07015293837] 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 23:01:30 -438.862365 0.8034 MDMin: 1 23:01:30 -438.916993 0.7496 MDMin: 2 23:01:30 -439.053665 0.6021 MDMin: 3 23:01:31 -439.208765 0.4011 MDMin: 4 23:01:31 -439.329575 0.2056 MDMin: 5 23:01:31 -439.405389 0.0878 MDMin: 6 23:01:31 -439.449110 0.0526 MDMin: 7 23:01:32 -439.472723 0.0274 MDMin: 8 23:01:32 -439.481325 0.0474 MDMin: 9 23:01:32 -439.484400 0.0274 MDMin: 10 23:01:33 -439.486444 0.0159 MDMin: 11 23:01:33 -439.488125 0.0146 MDMin: 12 23:01:33 -439.489900 0.0134 MDMin: 13 23:01:34 -439.491723 0.0121 MDMin: 14 23:01:34 -439.493582 0.0110 MDMin: 15 23:01:34 -439.495456 0.0099 MDMin: 16 23:01:34 -439.497295 0.0090 MDMin: 17 23:01:35 -439.499110 0.0090 MDMin: 18 23:01:35 -439.500796 0.0099 MDMin: 19 23:01:35 -439.501880 0.0210 MDMin: 20 23:01:35 -439.502040 0.0142 MDMin: 21 23:01:35 -439.502286 0.0085 MDMin: 22 23:01:36 -439.502604 0.0080 MDMin: 23 23:01:36 -439.502979 0.0078 MDMin: 24 23:01:36 -439.503407 0.0076 MDMin: 25 23:01:36 -439.503882 0.0075 MDMin: 26 23:01:37 -439.504405 0.0073 MDMin: 27 23:01:37 -439.504958 0.0071 MDMin: 28 23:01:37 -439.505547 0.0069 MDMin: 29 23:01:37 -439.506148 0.0068 MDMin: 30 23:01:38 -439.506762 0.0068 MDMin: 31 23:01:38 -439.507310 0.0075 MDMin: 32 23:01:38 -439.507597 0.0071 MDMin: 33 23:01:38 -439.507691 0.0062 MDMin: 34 23:01:38 -439.507829 0.0057 MDMin: 35 23:01:39 -439.507994 0.0056 MDMin: 36 23:01:39 -439.508188 0.0055 MDMin: 37 23:01:39 -439.508404 0.0053 MDMin: 38 23:01:39 -439.508645 0.0052 MDMin: 39 23:01:39 -439.508901 0.0050 MDMin: 40 23:01:40 -439.509178 0.0049 MDMin: 41 23:01:40 -439.509461 0.0047 MDMin: 42 23:01:40 -439.509757 0.0044 MDMin: 43 23:01:40 -439.510050 0.0043 MDMin: 44 23:01:41 -439.510338 0.0041 MDMin: 45 23:01:41 -439.510556 0.0060 MDMin: 46 23:01:41 -439.510714 0.0055 MDMin: 47 23:01:41 -439.510767 0.0037 MDMin: 48 23:01:41 -439.510825 0.0036 MDMin: 49 23:01:42 -439.510888 0.0035 MDMin: 50 23:01:42 -439.510962 0.0034 MDMin: 51 23:01:42 -439.511045 0.0034 MDMin: 52 23:01:42 -439.511136 0.0033 MDMin: 53 23:01:42 -439.511232 0.0032 MDMin: 54 23:01:43 -439.511338 0.0031 MDMin: 55 23:01:43 -439.511444 0.0029 MDMin: 56 23:01:43 -439.511559 0.0028 MDMin: 57 23:01:43 -439.511669 0.0027 MDMin: 58 23:01:44 -439.511780 0.0027 MDMin: 59 23:01:44 -439.511861 0.0039 MDMin: 60 23:01:44 -439.511918 0.0026 MDMin: 61 23:01:45 -439.511939 0.0023 MDMin: 62 23:01:45 -439.511964 0.0023 MDMin: 63 23:01:45 -439.511993 0.0022 MDMin: 64 23:01:46 -439.512025 0.0022 MDMin: 65 23:01:46 -439.512062 0.0021 MDMin: 66 23:01:46 -439.512101 0.0021 MDMin: 67 23:01:47 -439.512145 0.0020 MDMin: 68 23:01:47 -439.512189 0.0019 MDMin: 69 23:01:47 -439.512235 0.0018 MDMin: 70 23:01:47 -439.512281 0.0018 MDMin: 71 23:01:48 -439.512325 0.0021 MDMin: 72 23:01:48 -439.512358 0.0024 MDMin: 73 23:01:48 -439.512377 0.0016 MDMin: 74 23:01:49 -439.512389 0.0016 MDMin: 75 23:01:49 -439.512404 0.0015 MDMin: 76 23:01:49 -439.512420 0.0015 MDMin: 77 23:01:49 -439.512438 0.0014 MDMin: 78 23:01:50 -439.512457 0.0014 MDMin: 79 23:01:50 -439.512478 0.0014 MDMin: 80 23:01:50 -439.512498 0.0013 MDMin: 81 23:01:50 -439.512521 0.0013 MDMin: 82 23:01:51 -439.512540 0.0013 MDMin: 83 23:01:51 -439.512556 0.0014 MDMin: 84 23:01:51 -439.512563 0.0011 MDMin: 85 23:01:51 -439.512570 0.0011 MDMin: 86 23:01:52 -439.512578 0.0011 MDMin: 87 23:01:52 -439.512586 0.0011 MDMin: 88 23:01:52 -439.512597 0.0010 MDMin: 89 23:01:53 -439.512606 0.0010 Optimization terminated successfully. Current function value: 439.510554 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5184246416 Migration Energy: 0.275085921998 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:01:58 -861.130894 0.8030 MDMin: 1 23:01:59 -861.185508 0.7493 MDMin: 2 23:01:59 -861.322160 0.6016 MDMin: 3 23:02:00 -861.477184 0.4007 MDMin: 4 23:02:00 -861.597882 0.2052 MDMin: 5 23:02:00 -861.673565 0.0875 MDMin: 6 23:02:01 -861.717146 0.0524 MDMin: 7 23:02:01 -861.740666 0.0273 MDMin: 8 23:02:02 -861.748825 0.0483 MDMin: 9 23:02:02 -861.751340 0.0324 MDMin: 10 23:02:02 -861.753300 0.0165 MDMin: 11 23:02:03 -861.754741 0.0149 MDMin: 12 23:02:03 -861.756192 0.0137 MDMin: 13 23:02:03 -861.757694 0.0124 MDMin: 14 23:02:04 -861.759232 0.0112 MDMin: 15 23:02:04 -861.760758 0.0099 MDMin: 16 23:02:05 -861.762288 0.0088 MDMin: 17 23:02:05 -861.763778 0.0085 MDMin: 18 23:02:06 -861.765211 0.0083 MDMin: 19 23:02:06 -861.766387 0.0100 MDMin: 20 23:02:06 -861.767071 0.0111 MDMin: 21 23:02:07 -861.767240 0.0087 MDMin: 22 23:02:07 -861.767471 0.0074 MDMin: 23 23:02:07 -861.767718 0.0071 MDMin: 24 23:02:08 -861.768012 0.0068 MDMin: 25 23:02:08 -861.768354 0.0067 MDMin: 26 23:02:09 -861.768739 0.0065 MDMin: 27 23:02:09 -861.769163 0.0063 MDMin: 28 23:02:10 -861.769629 0.0061 MDMin: 29 23:02:10 -861.770122 0.0059 MDMin: 30 23:02:10 -861.770643 0.0057 MDMin: 31 23:02:11 -861.771191 0.0054 MDMin: 32 23:02:11 -861.771750 0.0052 MDMin: 33 23:02:11 -861.772320 0.0051 MDMin: 34 23:02:12 -861.772892 0.0053 MDMin: 35 23:02:12 -861.773362 0.0073 MDMin: 36 23:02:13 -861.773493 0.0044 MDMin: 37 23:02:13 -861.773628 0.0042 MDMin: 38 23:02:14 -861.773787 0.0041 MDMin: 39 23:02:14 -861.773966 0.0040 MDMin: 40 23:02:15 -861.774169 0.0039 MDMin: 41 23:02:15 -861.774388 0.0038 MDMin: 42 23:02:15 -861.774624 0.0037 MDMin: 43 23:02:16 -861.774877 0.0036 MDMin: 44 23:02:16 -861.775139 0.0035 MDMin: 45 23:02:17 -861.775409 0.0035 MDMin: 46 23:02:17 -861.775679 0.0038 MDMin: 47 23:02:18 -861.775877 0.0052 MDMin: 48 23:02:18 -861.775939 0.0031 MDMin: 49 23:02:19 -861.776020 0.0031 MDMin: 50 23:02:19 -861.776114 0.0030 MDMin: 51 23:02:20 -861.776220 0.0030 MDMin: 52 23:02:20 -861.776336 0.0029 MDMin: 53 23:02:21 -861.776466 0.0028 MDMin: 54 23:02:21 -861.776604 0.0028 MDMin: 55 23:02:22 -861.776749 0.0027 MDMin: 56 23:02:22 -861.776905 0.0026 MDMin: 57 23:02:23 -861.777061 0.0026 MDMin: 58 23:02:24 -861.777218 0.0026 MDMin: 59 23:02:24 -861.777349 0.0038 MDMin: 60 23:02:25 -861.777395 0.0024 MDMin: 61 23:02:25 -861.777439 0.0024 MDMin: 62 23:02:26 -861.777490 0.0023 MDMin: 63 23:02:27 -861.777548 0.0023 MDMin: 64 23:02:27 -861.777615 0.0022 MDMin: 65 23:02:27 -861.777686 0.0022 MDMin: 66 23:02:28 -861.777763 0.0021 MDMin: 67 23:02:29 -861.777846 0.0021 MDMin: 68 23:02:29 -861.777930 0.0020 MDMin: 69 23:02:30 -861.778021 0.0020 MDMin: 70 23:02:30 -861.778110 0.0020 MDMin: 71 23:02:31 -861.778187 0.0024 MDMin: 72 23:02:31 -861.778229 0.0022 MDMin: 73 23:02:32 -861.778249 0.0018 MDMin: 74 23:02:32 -861.778275 0.0018 MDMin: 75 23:02:33 -861.778304 0.0017 MDMin: 76 23:02:33 -861.778338 0.0017 MDMin: 77 23:02:34 -861.778375 0.0017 MDMin: 78 23:02:35 -861.778416 0.0016 MDMin: 79 23:02:35 -861.778461 0.0016 MDMin: 80 23:02:36 -861.778505 0.0016 MDMin: 81 23:02:36 -861.778556 0.0015 MDMin: 82 23:02:37 -861.778605 0.0015 MDMin: 83 23:02:37 -861.778656 0.0015 MDMin: 84 23:02:38 -861.778703 0.0018 MDMin: 85 23:02:38 -861.778736 0.0027 MDMin: 86 23:02:39 -861.778760 0.0014 MDMin: 87 23:02:39 -861.778775 0.0014 MDMin: 88 23:02:40 -861.778793 0.0014 MDMin: 89 23:02:40 -861.778812 0.0013 MDMin: 90 23:02:41 -861.778833 0.0013 MDMin: 91 23:02:41 -861.778857 0.0013 MDMin: 92 23:02:42 -861.778881 0.0013 MDMin: 93 23:02:43 -861.778907 0.0013 MDMin: 94 23:02:43 -861.778935 0.0012 MDMin: 95 23:02:44 -861.778959 0.0012 MDMin: 96 23:02:44 -861.778978 0.0014 MDMin: 97 23:02:45 -861.778987 0.0012 MDMin: 98 23:02:45 -861.778996 0.0012 MDMin: 99 23:02:46 -861.779005 0.0012 MDMin: 100 23:02:46 -861.779018 0.0011 MDMin: 101 23:02:47 -861.779030 0.0011 MDMin: 102 23:02:47 -861.779045 0.0011 MDMin: 103 23:02:47 -861.779061 0.0011 MDMin: 104 23:02:48 -861.779076 0.0011 MDMin: 105 23:02:48 -861.779093 0.0011 MDMin: 106 23:02:49 -861.779110 0.0010 MDMin: 107 23:02:49 -861.779126 0.0010 MDMin: 108 23:02:50 -861.779142 0.0011 MDMin: 109 23:02:50 -861.779152 0.0011 MDMin: 110 23:02:51 -861.779158 0.0010 Optimization terminated successfully. Current function value: 861.777083 Iterations: 15 Function evaluations: 30 Formation Energy: 1.51722150731 Migration Energy: 0.277178988964 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:02:59 -1491.070563 0.8036 MDMin: 1 23:02:59 -1491.125250 0.7498 MDMin: 2 23:03:00 -1491.262053 0.6020 MDMin: 3 23:03:01 -1491.417210 0.4008 MDMin: 4 23:03:02 -1491.538011 0.2053 MDMin: 5 23:03:02 -1491.613738 0.0877 MDMin: 6 23:03:03 -1491.657354 0.0525 MDMin: 7 23:03:04 -1491.680837 0.0272 MDMin: 8 23:03:05 -1491.688956 0.0483 MDMin: 9 23:03:06 -1491.691419 0.0328 MDMin: 10 23:03:06 -1491.693362 0.0164 MDMin: 11 23:03:07 -1491.694791 0.0149 MDMin: 12 23:03:08 -1491.696228 0.0137 MDMin: 13 23:03:09 -1491.697704 0.0124 MDMin: 14 23:03:09 -1491.699186 0.0112 MDMin: 15 23:03:10 -1491.700683 0.0099 MDMin: 16 23:03:11 -1491.702134 0.0089 MDMin: 17 23:03:12 -1491.703545 0.0086 MDMin: 18 23:03:13 -1491.704905 0.0084 MDMin: 19 23:03:14 -1491.706065 0.0103 MDMin: 20 23:03:14 -1491.706637 0.0125 MDMin: 21 23:03:15 -1491.706700 0.0107 MDMin: 22 23:03:16 -1491.706811 0.0082 MDMin: 23 23:03:17 -1491.706983 0.0071 MDMin: 24 23:03:17 -1491.707205 0.0069 MDMin: 25 23:03:18 -1491.707471 0.0067 MDMin: 26 23:03:19 -1491.707777 0.0066 MDMin: 27 23:03:20 -1491.708118 0.0063 MDMin: 28 23:03:20 -1491.708488 0.0061 MDMin: 29 23:03:21 -1491.708890 0.0059 MDMin: 30 23:03:22 -1491.709315 0.0056 MDMin: 31 23:03:23 -1491.709761 0.0054 MDMin: 32 23:03:24 -1491.710226 0.0051 MDMin: 33 23:03:24 -1491.710696 0.0049 MDMin: 34 23:03:25 -1491.711157 0.0049 MDMin: 35 23:03:26 -1491.711492 0.0066 MDMin: 36 23:03:27 -1491.711590 0.0044 MDMin: 37 23:03:27 -1491.711717 0.0042 MDMin: 38 23:03:28 -1491.711859 0.0041 MDMin: 39 23:03:28 -1491.712023 0.0040 MDMin: 40 23:03:29 -1491.712208 0.0038 MDMin: 41 23:03:30 -1491.712409 0.0037 MDMin: 42 23:03:30 -1491.712629 0.0036 MDMin: 43 23:03:31 -1491.712862 0.0035 MDMin: 44 23:03:32 -1491.713111 0.0034 MDMin: 45 23:03:32 -1491.713363 0.0033 MDMin: 46 23:03:33 -1491.713608 0.0034 MDMin: 47 23:03:33 -1491.713770 0.0034 MDMin: 48 23:03:34 -1491.713837 0.0029 MDMin: 49 23:03:35 -1491.713919 0.0028 MDMin: 50 23:03:36 -1491.714015 0.0028 MDMin: 51 23:03:36 -1491.714125 0.0027 MDMin: 52 23:03:37 -1491.714249 0.0026 MDMin: 53 23:03:38 -1491.714384 0.0026 MDMin: 54 23:03:38 -1491.714532 0.0025 MDMin: 55 23:03:39 -1491.714688 0.0024 MDMin: 56 23:03:40 -1491.714855 0.0024 MDMin: 57 23:03:41 -1491.715027 0.0023 MDMin: 58 23:03:41 -1491.715205 0.0023 MDMin: 59 23:03:42 -1491.715367 0.0031 MDMin: 60 23:03:43 -1491.715482 0.0028 MDMin: 61 23:03:44 -1491.715525 0.0022 MDMin: 62 23:03:45 -1491.715576 0.0021 MDMin: 63 23:03:45 -1491.715635 0.0021 MDMin: 64 23:03:46 -1491.715701 0.0021 MDMin: 65 23:03:47 -1491.715778 0.0021 MDMin: 66 23:03:47 -1491.715860 0.0020 MDMin: 67 23:03:48 -1491.715952 0.0020 MDMin: 68 23:03:49 -1491.716049 0.0020 MDMin: 69 23:03:50 -1491.716154 0.0019 MDMin: 70 23:03:51 -1491.716263 0.0019 MDMin: 71 23:03:51 -1491.716374 0.0019 MDMin: 72 23:03:52 -1491.716479 0.0021 MDMin: 73 23:03:53 -1491.716535 0.0019 MDMin: 74 23:03:54 -1491.716558 0.0018 MDMin: 75 23:03:55 -1491.716589 0.0018 MDMin: 76 23:03:56 -1491.716625 0.0018 MDMin: 77 23:03:57 -1491.716668 0.0017 MDMin: 78 23:03:58 -1491.716717 0.0017 MDMin: 79 23:03:58 -1491.716771 0.0017 MDMin: 80 23:03:59 -1491.716829 0.0017 MDMin: 81 23:04:00 -1491.716893 0.0016 MDMin: 82 23:04:01 -1491.716960 0.0016 MDMin: 83 23:04:02 -1491.717032 0.0016 MDMin: 84 23:04:03 -1491.717104 0.0016 MDMin: 85 23:04:04 -1491.717176 0.0022 MDMin: 86 23:04:05 -1491.717232 0.0026 MDMin: 87 23:04:05 -1491.717270 0.0015 MDMin: 88 23:04:06 -1491.717292 0.0015 MDMin: 89 23:04:07 -1491.717317 0.0015 MDMin: 90 23:04:07 -1491.717347 0.0014 MDMin: 91 23:04:08 -1491.717379 0.0014 MDMin: 92 23:04:09 -1491.717416 0.0014 MDMin: 93 23:04:10 -1491.717455 0.0014 MDMin: 94 23:04:11 -1491.717498 0.0014 MDMin: 95 23:04:11 -1491.717542 0.0013 MDMin: 96 23:04:12 -1491.717589 0.0013 MDMin: 97 23:04:13 -1491.717634 0.0016 MDMin: 98 23:04:14 -1491.717673 0.0016 MDMin: 99 23:04:14 -1491.717694 0.0013 MDMin: 100 23:04:15 -1491.717710 0.0013 MDMin: 101 23:04:16 -1491.717727 0.0012 MDMin: 102 23:04:16 -1491.717748 0.0012 MDMin: 103 23:04:17 -1491.717771 0.0012 MDMin: 104 23:04:18 -1491.717797 0.0012 MDMin: 105 23:04:19 -1491.717824 0.0012 MDMin: 106 23:04:19 -1491.717853 0.0012 MDMin: 107 23:04:20 -1491.717884 0.0012 MDMin: 108 23:04:21 -1491.717915 0.0012 MDMin: 109 23:04:21 -1491.717942 0.0013 MDMin: 110 23:04:22 -1491.717958 0.0012 MDMin: 111 23:04:22 -1491.717970 0.0011 MDMin: 112 23:04:23 -1491.717982 0.0011 MDMin: 113 23:04:24 -1491.717997 0.0011 MDMin: 114 23:04:24 -1491.718013 0.0011 MDMin: 115 23:04:25 -1491.718031 0.0011 MDMin: 116 23:04:25 -1491.718051 0.0011 MDMin: 117 23:04:26 -1491.718072 0.0011 MDMin: 118 23:04:26 -1491.718094 0.0011 MDMin: 119 23:04:27 -1491.718117 0.0011 MDMin: 120 23:04:28 -1491.718139 0.0013 MDMin: 121 23:04:28 -1491.718158 0.0012 MDMin: 122 23:04:29 -1491.718169 0.0010 MDMin: 123 23:04:29 -1491.718178 0.0010 MDMin: 124 23:04:30 -1491.718187 0.0010 MDMin: 125 23:04:30 -1491.718199 0.0010 MDMin: 126 23:04:31 -1491.718211 0.0010 Optimization terminated successfully. Current function value: 1491.716132 Iterations: 15 Function evaluations: 30 Formation Energy: 1.51682434707 Migration Energy: 0.278447244507 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.27508592199825443, 1.5184246415963685] [5, 0.27717898896423776, 1.5172215073102961] [6, 0.27844724450687863, 1.516824347073225] [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: [0.27508592199825443, 0.27717898896423776] Fitting Results: (array([ 0.27937499, -0.27450059]), 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: [0.27717898896423776, 0.27844724450687863] Fitting Results: (array([ 0.28018935, -0.3762956 ]), 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: [0.27508592199825443, 0.27717898896423776, 0.27844724450687863] Fitting Results: (array([ 0.27973316, -0.30038685]), array([3.59438965e-08]), 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: [1.5184246415963685, 1.5172215073102961] Fitting Results: (array([1.5159592, 0.1577881]), 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: [1.5172215073102961, 1.516824347073225] Fitting Results: (array([1.5162788 , 0.11783875]), 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: [1.5184246415963685, 1.5172215073102961, 1.516824347073225] Fitting Results: (array([1.51609976, 0.14762907]), array([5.53594288e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.280189353768748, 0.00047103240265651986] Vacancy Formation Energy: [1.5162787972970289, 0.00019731607495532123] FIRE Uncertainty: 8.29496341339e-05 [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" 0.280189353768748 "source-unit" "eV" "source-std-uncert-value" 0.00047103240265651986 } "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" 6.07015293837 "source-unit" "angstrom" } "host-b" { "source-value" 6.07015293837 "source-unit" "angstrom" } "host-c" { "source-value" 6.07015293837 "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" 1.5162787972970289 "source-unit" "eV" "source-std-uncert-value" 0.00019731607495532123 } "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" 6.07015293837 "source-unit" "angstrom" } "host-b" { "source-value" 6.07015293837 "source-unit" "angstrom" } "host-c" { "source-value" 6.07015293837 "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" -6.92241670062378 "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" 6.07015293837 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.07015293837 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.07015293837 "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" ] } } ]