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: Cr Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Cr__MO_483480726117_001 bcc [2.8975396156300004] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:40:30 -902.876380 1.8473 MDMin: 1 22:40:30 -903.230611 0.9320 MDMin: 2 22:40:30 -903.505244 0.3546 MDMin: 3 22:40:31 -903.589558 0.2416 MDMin: 4 22:40:31 -903.636597 0.2132 MDMin: 5 22:40:31 -903.669949 0.2152 MDMin: 6 22:40:31 -903.690407 0.1375 MDMin: 7 22:40:31 -903.702894 0.1154 MDMin: 8 22:40:31 -903.714594 0.0951 MDMin: 9 22:40:31 -903.721992 0.1065 MDMin: 10 22:40:31 -903.727509 0.0677 MDMin: 11 22:40:31 -903.730389 0.0626 MDMin: 12 22:40:32 -903.733548 0.0540 MDMin: 13 22:40:32 -903.736876 0.0413 MDMin: 14 22:40:32 -903.737476 0.0738 MDMin: 15 22:40:32 -903.739420 0.0356 MDMin: 16 22:40:32 -903.739823 0.0275 MDMin: 17 22:40:32 -903.740240 0.0297 MDMin: 18 22:40:32 -903.740446 0.0381 MDMin: 19 22:40:32 -903.740522 0.0241 MDMin: 20 22:40:32 -903.740679 0.0242 MDMin: 21 22:40:33 -903.740789 0.0269 MDMin: 22 22:40:33 -903.740844 0.0217 MDMin: 23 22:40:33 -903.740905 0.0307 MDMin: 24 22:40:33 -903.740975 0.0214 MDMin: 25 22:40:33 -903.741027 0.0242 MDMin: 26 22:40:34 -903.741050 0.0189 MDMin: 27 22:40:34 -903.741080 0.0190 MDMin: 28 22:40:34 -903.741116 0.0180 MDMin: 29 22:40:34 -903.741145 0.0198 MDMin: 30 22:40:34 -903.741156 0.0145 MDMin: 31 22:40:34 -903.741173 0.0145 MDMin: 32 22:40:34 -903.741196 0.0135 MDMin: 33 22:40:35 -903.741217 0.0322 MDMin: 34 22:40:35 -903.741222 0.0236 MDMin: 35 22:40:35 -903.741229 0.0157 MDMin: 36 22:40:35 -903.741243 0.0126 MDMin: 37 22:40:35 -903.741251 0.0130 MDMin: 38 22:40:35 -903.741256 0.0104 MDMin: 39 22:40:36 -903.741259 0.0092 MDMin: 40 22:40:36 -903.741266 0.0092 MDMin: 41 22:40:36 -903.741270 0.0092 MDMin: 42 22:40:36 -903.741274 0.0088 MDMin: 43 22:40:36 -903.741276 0.0073 MDMin: 44 22:40:36 -903.741280 0.0064 MDMin: 45 22:40:36 -903.741283 0.0068 MDMin: 46 22:40:36 -903.741287 0.0069 MDMin: 47 22:40:36 -903.741288 0.0051 MDMin: 48 22:40:37 -903.741290 0.0051 MDMin: 49 22:40:37 -903.741293 0.0052 MDMin: 50 22:40:37 -903.741296 0.0050 MDMin: 51 22:40:37 -903.741296 0.0043 MDMin: 52 22:40:37 -903.741298 0.0041 MDMin: 53 22:40:37 -903.741301 0.0039 MDMin: 54 22:40:37 -903.741303 0.0049 MDMin: 55 22:40:37 -903.741305 0.0036 MDMin: 56 22:40:37 -903.741307 0.0034 MDMin: 57 22:40:37 -903.741309 0.0033 MDMin: 58 22:40:38 -903.741311 0.0032 MDMin: 59 22:40:38 -903.741312 0.0030 MDMin: 60 22:40:38 -903.741313 0.0029 MDMin: 61 22:40:38 -903.741314 0.0028 MDMin: 62 22:40:38 -903.741316 0.0027 MDMin: 63 22:40:38 -903.741317 0.0027 MDMin: 64 22:40:38 -903.741318 0.0025 MDMin: 65 22:40:39 -903.741319 0.0024 MDMin: 66 22:40:39 -903.741321 0.0023 MDMin: 67 22:40:39 -903.741323 0.0027 MDMin: 68 22:40:39 -903.741323 0.0021 MDMin: 69 22:40:39 -903.741325 0.0021 MDMin: 70 22:40:39 -903.741326 0.0020 MDMin: 71 22:40:39 -903.741328 0.0019 MDMin: 72 22:40:40 -903.741329 0.0018 MDMin: 73 22:40:40 -903.741329 0.0018 MDMin: 74 22:40:40 -903.741330 0.0017 MDMin: 75 22:40:40 -903.741332 0.0017 MDMin: 76 22:40:40 -903.741333 0.0016 MDMin: 77 22:40:40 -903.741333 0.0016 MDMin: 78 22:40:40 -903.741334 0.0015 MDMin: 79 22:40:40 -903.741336 0.0015 MDMin: 80 22:40:40 -903.741337 0.0014 MDMin: 81 22:40:41 -903.741337 0.0014 MDMin: 82 22:40:41 -903.741338 0.0013 MDMin: 83 22:40:41 -903.741339 0.0013 MDMin: 84 22:40:41 -903.741340 0.0013 MDMin: 85 22:40:41 -903.741341 0.0013 MDMin: 86 22:40:41 -903.741342 0.0013 MDMin: 87 22:40:41 -903.741343 0.0013 MDMin: 88 22:40:41 -903.741343 0.0013 MDMin: 89 22:40:41 -903.741344 0.0013 MDMin: 90 22:40:42 -903.741345 0.0013 MDMin: 91 22:40:42 -903.741346 0.0013 MDMin: 92 22:40:42 -903.741347 0.0013 MDMin: 93 22:40:42 -903.741347 0.0013 MDMin: 94 22:40:42 -903.741348 0.0013 MDMin: 95 22:40:42 -903.741348 0.0013 MDMin: 96 22:40:42 -903.741349 0.0013 MDMin: 97 22:40:43 -903.741350 0.0013 MDMin: 98 22:40:43 -903.741351 0.0013 MDMin: 99 22:40:43 -903.741352 0.0013 MDMin: 100 22:40:43 -903.741352 0.0013 MDMin: 101 22:40:43 -903.741353 0.0013 MDMin: 102 22:40:43 -903.741354 0.0013 MDMin: 103 22:40:43 -903.741354 0.0013 MDMin: 104 22:40:43 -903.741355 0.0013 MDMin: 105 22:40:44 -903.741356 0.0013 MDMin: 106 22:40:44 -903.741356 0.0012 MDMin: 107 22:40:44 -903.741357 0.0013 MDMin: 108 22:40:44 -903.741357 0.0012 MDMin: 109 22:40:44 -903.741358 0.0012 MDMin: 110 22:40:44 -903.741359 0.0012 MDMin: 111 22:40:45 -903.741359 0.0012 MDMin: 112 22:40:45 -903.741360 0.0012 MDMin: 113 22:40:45 -903.741361 0.0012 MDMin: 114 22:40:45 -903.741361 0.0012 MDMin: 115 22:40:45 -903.741362 0.0012 MDMin: 116 22:40:45 -903.741363 0.0012 MDMin: 117 22:40:45 -903.741363 0.0012 MDMin: 118 22:40:45 -903.741364 0.0012 MDMin: 119 22:40:45 -903.741364 0.0012 MDMin: 120 22:40:45 -903.741365 0.0012 MDMin: 121 22:40:46 -903.741365 0.0012 MDMin: 122 22:40:46 -903.741366 0.0011 MDMin: 123 22:40:46 -903.741367 0.0011 MDMin: 124 22:40:46 -903.741367 0.0011 MDMin: 125 22:40:46 -903.741368 0.0011 MDMin: 126 22:40:46 -903.741368 0.0011 MDMin: 127 22:40:46 -903.741369 0.0011 MDMin: 128 22:40:47 -903.741369 0.0011 MDMin: 129 22:40:47 -903.741370 0.0011 MDMin: 130 22:40:47 -903.741371 0.0011 MDMin: 131 22:40:47 -903.741371 0.0011 MDMin: 132 22:40:47 -903.741372 0.0011 MDMin: 133 22:40:47 -903.741372 0.0011 MDMin: 134 22:40:47 -903.741373 0.0011 MDMin: 135 22:40:47 -903.741373 0.0011 MDMin: 136 22:40:48 -903.741374 0.0010 MDMin: 137 22:40:48 -903.741374 0.0010 MDMin: 138 22:40:48 -903.741375 0.0010 MDMin: 139 22:40:48 -903.741375 0.0010 MDMin: 140 22:40:48 -903.741376 0.0010 MDMin: 141 22:40:48 -903.741377 0.0010 MDMin: 142 22:40:49 -903.741377 0.0010 Optimization terminated successfully. Current function value: 903.739264 Iterations: 15 Function evaluations: 30 Formation Energy: 2.69561205972 Migration Energy: 0.421535177167 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:40:51 -1565.752335 1.8601 MDMin: 1 22:40:51 -1566.110682 0.9330 MDMin: 2 22:40:51 -1566.386891 0.3545 MDMin: 3 22:40:52 -1566.471883 0.2403 MDMin: 4 22:40:52 -1566.520432 0.2116 MDMin: 5 22:40:52 -1566.553587 0.2173 MDMin: 6 22:40:52 -1566.573855 0.1338 MDMin: 7 22:40:52 -1566.586291 0.1117 MDMin: 8 22:40:52 -1566.598227 0.0927 MDMin: 9 22:40:53 -1566.605870 0.1059 MDMin: 10 22:40:53 -1566.611903 0.0654 MDMin: 11 22:40:53 -1566.615108 0.0604 MDMin: 12 22:40:53 -1566.618756 0.0518 MDMin: 13 22:40:53 -1566.622771 0.0398 MDMin: 14 22:40:54 -1566.624683 0.0591 MDMin: 15 22:40:54 -1566.625946 0.0325 MDMin: 16 22:40:54 -1566.626292 0.0258 MDMin: 17 22:40:54 -1566.626696 0.0238 MDMin: 18 22:40:55 -1566.626945 0.0247 MDMin: 19 22:40:55 -1566.627187 0.0198 MDMin: 20 22:40:55 -1566.627305 0.0182 MDMin: 21 22:40:55 -1566.627468 0.0164 MDMin: 22 22:40:55 -1566.627627 0.0259 MDMin: 23 22:40:56 -1566.627699 0.0187 MDMin: 24 22:40:56 -1566.627727 0.0146 MDMin: 25 22:40:56 -1566.627791 0.0141 MDMin: 26 22:40:56 -1566.627838 0.0143 MDMin: 27 22:40:56 -1566.627864 0.0165 MDMin: 28 22:40:57 -1566.627883 0.0111 MDMin: 29 22:40:57 -1566.627911 0.0117 MDMin: 30 22:40:57 -1566.627934 0.0112 MDMin: 31 22:40:57 -1566.627947 0.0117 MDMin: 32 22:40:58 -1566.627953 0.0092 MDMin: 33 22:40:58 -1566.627968 0.0087 MDMin: 34 22:40:58 -1566.627983 0.0083 MDMin: 35 22:40:58 -1566.627997 0.0098 MDMin: 36 22:40:58 -1566.628002 0.0077 MDMin: 37 22:40:59 -1566.628004 0.0068 MDMin: 38 22:40:59 -1566.628010 0.0070 MDMin: 39 22:40:59 -1566.628015 0.0064 MDMin: 40 22:40:59 -1566.628019 0.0071 MDMin: 41 22:41:00 -1566.628020 0.0058 MDMin: 42 22:41:00 -1566.628023 0.0052 MDMin: 43 22:41:00 -1566.628028 0.0055 MDMin: 44 22:41:00 -1566.628030 0.0055 MDMin: 45 22:41:00 -1566.628032 0.0045 MDMin: 46 22:41:01 -1566.628034 0.0044 MDMin: 47 22:41:01 -1566.628037 0.0043 MDMin: 48 22:41:01 -1566.628039 0.0041 MDMin: 49 22:41:01 -1566.628039 0.0040 MDMin: 50 22:41:01 -1566.628041 0.0039 MDMin: 51 22:41:02 -1566.628044 0.0037 MDMin: 52 22:41:02 -1566.628046 0.0037 MDMin: 53 22:41:02 -1566.628047 0.0034 MDMin: 54 22:41:02 -1566.628049 0.0033 MDMin: 55 22:41:02 -1566.628051 0.0031 MDMin: 56 22:41:02 -1566.628054 0.0036 MDMin: 57 22:41:03 -1566.628055 0.0029 MDMin: 58 22:41:03 -1566.628056 0.0028 MDMin: 59 22:41:03 -1566.628057 0.0027 MDMin: 60 22:41:03 -1566.628059 0.0025 MDMin: 61 22:41:03 -1566.628060 0.0025 MDMin: 62 22:41:04 -1566.628061 0.0024 MDMin: 63 22:41:04 -1566.628062 0.0023 MDMin: 64 22:41:04 -1566.628064 0.0022 MDMin: 65 22:41:04 -1566.628067 0.0025 MDMin: 66 22:41:05 -1566.628068 0.0019 MDMin: 67 22:41:05 -1566.628068 0.0019 MDMin: 68 22:41:05 -1566.628069 0.0019 MDMin: 69 22:41:05 -1566.628071 0.0017 MDMin: 70 22:41:05 -1566.628072 0.0019 MDMin: 71 22:41:05 -1566.628073 0.0016 MDMin: 72 22:41:06 -1566.628074 0.0016 MDMin: 73 22:41:06 -1566.628075 0.0015 MDMin: 74 22:41:06 -1566.628077 0.0014 MDMin: 75 22:41:06 -1566.628078 0.0014 MDMin: 76 22:41:06 -1566.628078 0.0013 MDMin: 77 22:41:07 -1566.628079 0.0013 MDMin: 78 22:41:07 -1566.628080 0.0012 MDMin: 79 22:41:07 -1566.628081 0.0012 MDMin: 80 22:41:07 -1566.628082 0.0012 MDMin: 81 22:41:08 -1566.628083 0.0011 MDMin: 82 22:41:08 -1566.628084 0.0011 MDMin: 83 22:41:08 -1566.628085 0.0011 MDMin: 84 22:41:08 -1566.628086 0.0011 MDMin: 85 22:41:08 -1566.628086 0.0011 MDMin: 86 22:41:09 -1566.628087 0.0011 MDMin: 87 22:41:09 -1566.628088 0.0011 MDMin: 88 22:41:09 -1566.628089 0.0011 MDMin: 89 22:41:09 -1566.628089 0.0011 MDMin: 90 22:41:09 -1566.628090 0.0011 MDMin: 91 22:41:10 -1566.628091 0.0011 MDMin: 92 22:41:10 -1566.628092 0.0011 MDMin: 93 22:41:10 -1566.628092 0.0011 MDMin: 94 22:41:10 -1566.628093 0.0011 MDMin: 95 22:41:10 -1566.628094 0.0011 MDMin: 96 22:41:11 -1566.628095 0.0011 MDMin: 97 22:41:11 -1566.628095 0.0011 MDMin: 98 22:41:11 -1566.628096 0.0011 MDMin: 99 22:41:11 -1566.628096 0.0011 MDMin: 100 22:41:12 -1566.628097 0.0011 MDMin: 101 22:41:12 -1566.628098 0.0010 MDMin: 102 22:41:12 -1566.628098 0.0011 MDMin: 103 22:41:12 -1566.628099 0.0010 MDMin: 104 22:41:12 -1566.628099 0.0010 MDMin: 105 22:41:13 -1566.628100 0.0010 MDMin: 106 22:41:13 -1566.628101 0.0010 MDMin: 107 22:41:13 -1566.628101 0.0010 MDMin: 108 22:41:13 -1566.628102 0.0011 MDMin: 109 22:41:13 -1566.628103 0.0010 MDMin: 110 22:41:13 -1566.628103 0.0010 MDMin: 111 22:41:14 -1566.628104 0.0010 MDMin: 112 22:41:14 -1566.628104 0.0010 MDMin: 113 22:41:14 -1566.628105 0.0010 Optimization terminated successfully. Current function value: 1566.626012 Iterations: 15 Function evaluations: 30 Formation Energy: 2.65992785236 Migration Energy: 0.413309651432 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:41:18 -2490.837040 1.8699 MDMin: 1 22:41:18 -2491.198032 0.9336 MDMin: 2 22:41:18 -2491.475504 0.3559 MDMin: 3 22:41:18 -2491.561335 0.2392 MDMin: 4 22:41:19 -2491.609906 0.2082 MDMin: 5 22:41:19 -2491.642809 0.2210 MDMin: 6 22:41:19 -2491.662857 0.1315 MDMin: 7 22:41:19 -2491.675020 0.1099 MDMin: 8 22:41:20 -2491.687118 0.0913 MDMin: 9 22:41:20 -2491.694975 0.1081 MDMin: 10 22:41:20 -2491.701112 0.0653 MDMin: 11 22:41:20 -2491.704468 0.0596 MDMin: 12 22:41:21 -2491.708307 0.0505 MDMin: 13 22:41:21 -2491.712733 0.0404 MDMin: 14 22:41:21 -2491.713649 0.0637 MDMin: 15 22:41:21 -2491.716507 0.0292 MDMin: 16 22:41:22 -2491.716864 0.0267 MDMin: 17 22:41:22 -2491.717530 0.0234 MDMin: 18 22:41:22 -2491.718319 0.0313 MDMin: 19 22:41:22 -2491.718743 0.0736 MDMin: 20 22:41:23 -2491.718825 0.0172 MDMin: 21 22:41:23 -2491.719075 0.0201 MDMin: 22 22:41:23 -2491.719198 0.0252 MDMin: 23 22:41:23 -2491.719244 0.0127 MDMin: 24 22:41:24 -2491.719354 0.0116 MDMin: 25 22:41:24 -2491.719483 0.0278 MDMin: 26 22:41:24 -2491.719567 0.0223 MDMin: 27 22:41:25 -2491.719588 0.0110 MDMin: 28 22:41:25 -2491.719637 0.0117 MDMin: 29 22:41:25 -2491.719674 0.0117 MDMin: 30 22:41:25 -2491.719690 0.0073 MDMin: 31 22:41:26 -2491.719702 0.0257 MDMin: 32 22:41:26 -2491.719721 0.0112 MDMin: 33 22:41:26 -2491.719742 0.0128 MDMin: 34 22:41:27 -2491.719751 0.0091 MDMin: 35 22:41:27 -2491.719756 0.0066 MDMin: 36 22:41:27 -2491.719767 0.0057 MDMin: 37 22:41:28 -2491.719780 0.0053 MDMin: 38 22:41:28 -2491.719792 0.0122 MDMin: 39 22:41:28 -2491.719797 0.0046 MDMin: 40 22:41:29 -2491.719798 0.0038 MDMin: 41 22:41:29 -2491.719802 0.0035 MDMin: 42 22:41:29 -2491.719809 0.0215 MDMin: 43 22:41:29 -2491.719814 0.0219 MDMin: 44 22:41:30 -2491.719817 0.0102 MDMin: 45 22:41:30 -2491.719819 0.0085 MDMin: 46 22:41:30 -2491.719821 0.0045 MDMin: 47 22:41:31 -2491.719825 0.0032 MDMin: 48 22:41:31 -2491.719829 0.0029 MDMin: 49 22:41:31 -2491.719832 0.0054 MDMin: 50 22:41:31 -2491.719834 0.0024 MDMin: 51 22:41:32 -2491.719835 0.0028 MDMin: 52 22:41:32 -2491.719837 0.0023 MDMin: 53 22:41:32 -2491.719837 0.0022 MDMin: 54 22:41:33 -2491.719839 0.0022 MDMin: 55 22:41:33 -2491.719841 0.0021 MDMin: 56 22:41:33 -2491.719842 0.0021 MDMin: 57 22:41:33 -2491.719843 0.0019 MDMin: 58 22:41:34 -2491.719844 0.0019 MDMin: 59 22:41:34 -2491.719846 0.0018 MDMin: 60 22:41:34 -2491.719848 0.0034 MDMin: 61 22:41:35 -2491.719850 0.0016 MDMin: 62 22:41:35 -2491.719850 0.0016 MDMin: 63 22:41:35 -2491.719851 0.0015 MDMin: 64 22:41:36 -2491.719853 0.0017 MDMin: 65 22:41:36 -2491.719854 0.0017 MDMin: 66 22:41:36 -2491.719855 0.0014 MDMin: 67 22:41:36 -2491.719856 0.0013 MDMin: 68 22:41:37 -2491.719857 0.0012 MDMin: 69 22:41:37 -2491.719859 0.0019 MDMin: 70 22:41:37 -2491.719860 0.0012 MDMin: 71 22:41:37 -2491.719860 0.0011 MDMin: 72 22:41:38 -2491.719861 0.0011 MDMin: 73 22:41:38 -2491.719862 0.0016 MDMin: 74 22:41:38 -2491.719863 0.0030 MDMin: 75 22:41:38 -2491.719865 0.0019 MDMin: 76 22:41:39 -2491.719866 0.0009 Optimization terminated successfully. Current function value: 2491.717741 Iterations: 15 Function evaluations: 30 Formation Energy: 2.63988750208 Migration Energy: 0.408000224349 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.4215351771672431, 2.6956120597204745] [6, 0.4133096514317458, 2.659927852364717] [7, 0.4080002243490526, 2.63988750208091] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.4215351771672431, 0.4133096514317458] Fitting Results: (array([0.40201085, 2.4405406 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.4133096514317458, 0.4080002243490526] Fitting Results: (array([0.39897002, 3.0973609 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.4215351771672431, 0.4133096514317458, 0.4080002243490526] Fitting Results: (array([0.40064765, 2.63119188]), array([3.586492e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.6956120597204745, 2.659927852364717] Fitting Results: (array([ 2.61091108, 10.58762196]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.659927852364717, 2.63988750208091] Fitting Results: (array([ 2.60580313, 11.69094072]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.6956120597204745, 2.659927852364717, 2.63988750208091] Fitting Results: (array([ 2.6086212 , 10.90787567]), array([1.01199589e-06]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.3989700176572279, 0.0016778296825536317] Vacancy Formation Energy: [2.605803126795066, 0.0028181301101249993] FIRE Uncertainty: 1.80345737135e-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" 0.3989700176572279 "source-unit" "eV" "source-std-uncert-value" 0.0016778296825536317 } "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" [ "bcc" ] } "host-a" { "source-value" 2.8975396156300004 "source-unit" "angstrom" } "host-b" { "source-value" 2.8975396156300004 "source-unit" "angstrom" } "host-c" { "source-value" 2.8975396156300004 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } } { "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" 2.605803126795066 "source-unit" "eV" "source-std-uncert-value" 0.0028181301101249993 } "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" [ "bcc" ] } "host-a" { "source-value" 2.8975396156300004 "source-unit" "angstrom" } "host-b" { "source-value" 2.8975396156300004 "source-unit" "angstrom" } "host-c" { "source-value" 2.8975396156300004 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" -7.283987237500273 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8975396156300004 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8975396156300004 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8975396156300004 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } ]