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: Ni Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ni__MO_322509103239_001 fcc [3.5618363320800004] 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 23:00:29 -998.505142 3.5833 MDMin: 1 23:00:29 -999.331395 1.7931 MDMin: 2 23:00:29 -999.781106 0.7209 MDMin: 3 23:00:30 -999.871970 0.3096 MDMin: 4 23:00:30 -999.936112 0.4063 MDMin: 5 23:00:30 -999.965287 0.1342 MDMin: 6 23:00:30 -999.983689 0.1425 MDMin: 7 23:00:30 -999.994988 0.1587 MDMin: 8 23:00:30 -1000.003948 0.1079 MDMin: 9 23:00:31 -1000.009649 0.0701 MDMin: 10 23:00:31 -1000.015747 0.0836 MDMin: 11 23:00:31 -1000.021294 0.0756 MDMin: 12 23:00:31 -1000.022910 0.0949 MDMin: 13 23:00:31 -1000.027965 0.0593 MDMin: 14 23:00:32 -1000.030897 0.0446 MDMin: 15 23:00:32 -1000.033146 0.0660 MDMin: 16 23:00:32 -1000.035360 0.0542 MDMin: 17 23:00:32 -1000.036673 0.0347 MDMin: 18 23:00:32 -1000.038288 0.0411 MDMin: 19 23:00:32 -1000.040016 0.0719 MDMin: 20 23:00:32 -1000.040860 0.0517 MDMin: 21 23:00:33 -1000.041365 0.0304 MDMin: 22 23:00:33 -1000.042450 0.0283 MDMin: 23 23:00:33 -1000.043880 0.0408 MDMin: 24 23:00:33 -1000.044616 0.0793 MDMin: 25 23:00:33 -1000.044885 0.0232 MDMin: 26 23:00:34 -1000.045708 0.0214 MDMin: 27 23:00:34 -1000.046808 0.0322 MDMin: 28 23:00:34 -1000.047406 0.0684 MDMin: 29 23:00:34 -1000.047572 0.0181 MDMin: 30 23:00:34 -1000.048126 0.0168 MDMin: 31 23:00:34 -1000.048729 0.0371 MDMin: 32 23:00:34 -1000.048950 0.0268 MDMin: 33 23:00:35 -1000.049062 0.0146 MDMin: 34 23:00:35 -1000.049397 0.0137 MDMin: 35 23:00:35 -1000.049863 0.0189 MDMin: 36 23:00:35 -1000.050165 0.0403 MDMin: 37 23:00:35 -1000.050242 0.0183 MDMin: 38 23:00:36 -1000.050437 0.0124 MDMin: 39 23:00:36 -1000.050704 0.0258 MDMin: 40 23:00:36 -1000.050867 0.0345 MDMin: 41 23:00:36 -1000.050918 0.0231 MDMin: 42 23:00:36 -1000.051062 0.0102 MDMin: 43 23:00:36 -1000.051255 0.0133 MDMin: 44 23:00:37 -1000.051374 0.0279 MDMin: 45 23:00:37 -1000.051404 0.0130 MDMin: 46 23:00:37 -1000.051500 0.0089 MDMin: 47 23:00:37 -1000.051603 0.0185 MDMin: 48 23:00:37 -1000.051646 0.0201 MDMin: 49 23:00:37 -1000.051668 0.0152 MDMin: 50 23:00:37 -1000.051725 0.0197 MDMin: 51 23:00:37 -1000.051806 0.0103 MDMin: 52 23:00:38 -1000.051882 0.0157 MDMin: 53 23:00:38 -1000.051900 0.0143 MDMin: 54 23:00:38 -1000.051915 0.0093 MDMin: 55 23:00:38 -1000.051949 0.0060 MDMin: 56 23:00:38 -1000.051994 0.0162 MDMin: 57 23:00:39 -1000.052026 0.0117 MDMin: 58 23:00:39 -1000.052034 0.0067 MDMin: 59 23:00:39 -1000.052055 0.0045 MDMin: 60 23:00:39 -1000.052084 0.0044 MDMin: 61 23:00:39 -1000.052102 0.0088 MDMin: 62 23:00:39 -1000.052107 0.0031 MDMin: 63 23:00:39 -1000.052122 0.0029 MDMin: 64 23:00:39 -1000.052141 0.0041 MDMin: 65 23:00:40 -1000.052151 0.0046 MDMin: 66 23:00:40 -1000.052155 0.0024 MDMin: 67 23:00:40 -1000.052166 0.0022 MDMin: 68 23:00:40 -1000.052180 0.0032 MDMin: 69 23:00:40 -1000.052188 0.0042 MDMin: 70 23:00:40 -1000.052191 0.0019 MDMin: 71 23:00:40 -1000.052199 0.0018 MDMin: 72 23:00:41 -1000.052209 0.0031 MDMin: 73 23:00:41 -1000.052215 0.0040 MDMin: 74 23:00:41 -1000.052217 0.0016 MDMin: 75 23:00:41 -1000.052224 0.0014 MDMin: 76 23:00:41 -1000.052232 0.0027 MDMin: 77 23:00:42 -1000.052238 0.0042 MDMin: 78 23:00:42 -1000.052240 0.0012 MDMin: 79 23:00:42 -1000.052245 0.0015 MDMin: 80 23:00:42 -1000.052251 0.0028 MDMin: 81 23:00:42 -1000.052255 0.0027 MDMin: 82 23:00:43 -1000.052256 0.0011 MDMin: 83 23:00:43 -1000.052261 0.0010 Optimization terminated successfully. Current function value: 1000.046257 Iterations: 15 Function evaluations: 30 Formation Energy: 3.65601887687 Migration Energy: 0.965809687086 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:00:48 -1959.833819 3.5869 MDMin: 1 23:00:48 -1960.661417 1.7932 MDMin: 2 23:00:49 -1961.111005 0.7229 MDMin: 3 23:00:49 -1961.202015 0.3103 MDMin: 4 23:00:49 -1961.265883 0.4073 MDMin: 5 23:00:50 -1961.295098 0.1323 MDMin: 6 23:00:50 -1961.313348 0.1401 MDMin: 7 23:00:50 -1961.323673 0.1599 MDMin: 8 23:00:50 -1961.332639 0.0959 MDMin: 9 23:00:51 -1961.337528 0.0717 MDMin: 10 23:00:51 -1961.342958 0.0875 MDMin: 11 23:00:51 -1961.347464 0.0786 MDMin: 12 23:00:52 -1961.349734 0.1012 MDMin: 13 23:00:52 -1961.353247 0.0536 MDMin: 14 23:00:52 -1961.355841 0.0442 MDMin: 15 23:00:52 -1961.358319 0.0595 MDMin: 16 23:00:53 -1961.360124 0.0657 MDMin: 17 23:00:53 -1961.361192 0.0320 MDMin: 18 23:00:53 -1961.362751 0.0345 MDMin: 19 23:00:54 -1961.364750 0.0535 MDMin: 20 23:00:54 -1961.365863 0.0836 MDMin: 21 23:00:54 -1961.366312 0.0268 MDMin: 22 23:00:55 -1961.367488 0.0241 MDMin: 23 23:00:55 -1961.369193 0.0255 MDMin: 24 23:00:55 -1961.370683 0.0963 MDMin: 25 23:00:55 -1961.371101 0.0222 MDMin: 26 23:00:56 -1961.371522 0.0206 MDMin: 27 23:00:56 -1961.372295 0.0205 MDMin: 28 23:00:56 -1961.373170 0.0430 MDMin: 29 23:00:57 -1961.373572 0.0369 MDMin: 30 23:00:57 -1961.373787 0.0176 MDMin: 31 23:00:57 -1961.374344 0.0167 MDMin: 32 23:00:57 -1961.375180 0.0159 MDMin: 33 23:00:58 -1961.376066 0.0384 MDMin: 34 23:00:58 -1961.376320 0.0271 MDMin: 35 23:00:58 -1961.376436 0.0137 MDMin: 36 23:00:58 -1961.376808 0.0138 MDMin: 37 23:00:59 -1961.377251 0.0221 MDMin: 38 23:00:59 -1961.377478 0.0250 MDMin: 39 23:00:59 -1961.377584 0.0224 MDMin: 40 23:00:59 -1961.377856 0.0126 MDMin: 41 23:00:59 -1961.378257 0.0145 MDMin: 42 23:01:00 -1961.378648 0.0376 MDMin: 43 23:01:00 -1961.378747 0.0141 MDMin: 44 23:01:01 -1961.378805 0.0097 MDMin: 45 23:01:01 -1961.378978 0.0097 MDMin: 46 23:01:01 -1961.379227 0.0119 MDMin: 47 23:01:01 -1961.379422 0.0305 MDMin: 48 23:01:02 -1961.379475 0.0082 MDMin: 49 23:01:02 -1961.379586 0.0079 MDMin: 50 23:01:02 -1961.379756 0.0087 MDMin: 51 23:01:03 -1961.379911 0.0244 MDMin: 52 23:01:03 -1961.379956 0.0072 MDMin: 53 23:01:03 -1961.380004 0.0067 MDMin: 54 23:01:03 -1961.380096 0.0147 MDMin: 55 23:01:04 -1961.380210 0.0138 MDMin: 56 23:01:04 -1961.380273 0.0166 MDMin: 57 23:01:05 -1961.380297 0.0148 MDMin: 58 23:01:05 -1961.380365 0.0192 MDMin: 59 23:01:05 -1961.380457 0.0190 MDMin: 60 23:01:06 -1961.380528 0.0181 MDMin: 61 23:01:06 -1961.380549 0.0106 MDMin: 62 23:01:06 -1961.380587 0.0074 MDMin: 63 23:01:07 -1961.380645 0.0064 MDMin: 64 23:01:07 -1961.380692 0.0140 MDMin: 65 23:01:07 -1961.380709 0.0045 MDMin: 66 23:01:08 -1961.380736 0.0045 MDMin: 67 23:01:08 -1961.380778 0.0053 MDMin: 68 23:01:08 -1961.380813 0.0132 MDMin: 69 23:01:09 -1961.380826 0.0077 MDMin: 70 23:01:09 -1961.380846 0.0045 MDMin: 71 23:01:09 -1961.380876 0.0045 MDMin: 72 23:01:09 -1961.380901 0.0081 MDMin: 73 23:01:10 -1961.380912 0.0130 MDMin: 74 23:01:10 -1961.380927 0.0130 MDMin: 75 23:01:10 -1961.380949 0.0074 MDMin: 76 23:01:11 -1961.380968 0.0065 MDMin: 77 23:01:11 -1961.380978 0.0033 MDMin: 78 23:01:11 -1961.380989 0.0031 MDMin: 79 23:01:12 -1961.381006 0.0029 MDMin: 80 23:01:12 -1961.381021 0.0045 MDMin: 81 23:01:12 -1961.381029 0.0026 MDMin: 82 23:01:12 -1961.381038 0.0024 MDMin: 83 23:01:13 -1961.381051 0.0024 MDMin: 84 23:01:13 -1961.381064 0.0039 MDMin: 85 23:01:13 -1961.381071 0.0025 MDMin: 86 23:01:14 -1961.381078 0.0021 MDMin: 87 23:01:14 -1961.381088 0.0020 MDMin: 88 23:01:14 -1961.381099 0.0034 MDMin: 89 23:01:14 -1961.381105 0.0026 MDMin: 90 23:01:15 -1961.381110 0.0018 MDMin: 91 23:01:15 -1961.381118 0.0017 MDMin: 92 23:01:15 -1961.381129 0.0028 MDMin: 93 23:01:16 -1961.381135 0.0030 MDMin: 94 23:01:16 -1961.381138 0.0016 MDMin: 95 23:01:16 -1961.381145 0.0015 MDMin: 96 23:01:17 -1961.381157 0.0015 MDMin: 97 23:01:17 -1961.381167 0.0034 MDMin: 98 23:01:17 -1961.381170 0.0014 MDMin: 99 23:01:17 -1961.381172 0.0013 MDMin: 100 23:01:18 -1961.381178 0.0013 MDMin: 101 23:01:18 -1961.381187 0.0012 MDMin: 102 23:01:18 -1961.381194 0.0030 MDMin: 103 23:01:18 -1961.381196 0.0011 MDMin: 104 23:01:19 -1961.381200 0.0011 MDMin: 105 23:01:19 -1961.381207 0.0010 MDMin: 106 23:01:19 -1961.381215 0.0024 MDMin: 107 23:01:20 -1961.381217 0.0013 MDMin: 108 23:01:20 -1961.381218 0.0009 Optimization terminated successfully. Current function value: 1961.375151 Iterations: 15 Function evaluations: 30 Formation Energy: 3.65467734925 Migration Energy: 0.967719209809 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:01:26 -3393.947565 3.5890 MDMin: 1 23:01:27 -3394.775905 1.7936 MDMin: 2 23:01:27 -3395.225539 0.7236 MDMin: 3 23:01:28 -3395.316634 0.3106 MDMin: 4 23:01:28 -3395.380509 0.4076 MDMin: 5 23:01:29 -3395.409681 0.1324 MDMin: 6 23:01:29 -3395.427932 0.1398 MDMin: 7 23:01:30 -3395.438272 0.1597 MDMin: 8 23:01:30 -3395.447283 0.0961 MDMin: 9 23:01:31 -3395.452102 0.0676 MDMin: 10 23:01:31 -3395.457434 0.0885 MDMin: 11 23:01:32 -3395.461788 0.0886 MDMin: 12 23:01:32 -3395.463597 0.1074 MDMin: 13 23:01:33 -3395.467339 0.0640 MDMin: 14 23:01:33 -3395.469728 0.0429 MDMin: 15 23:01:34 -3395.471651 0.0616 MDMin: 16 23:01:34 -3395.473461 0.0498 MDMin: 17 23:01:35 -3395.474594 0.0341 MDMin: 18 23:01:35 -3395.475941 0.0594 MDMin: 19 23:01:36 -3395.477437 0.0621 MDMin: 20 23:01:36 -3395.478222 0.0443 MDMin: 21 23:01:37 -3395.478695 0.0272 MDMin: 22 23:01:37 -3395.479683 0.0261 MDMin: 23 23:01:38 -3395.481014 0.0340 MDMin: 24 23:01:38 -3395.481792 0.0646 MDMin: 25 23:01:39 -3395.482091 0.0205 MDMin: 26 23:01:39 -3395.482888 0.0194 MDMin: 27 23:01:40 -3395.484081 0.0187 MDMin: 28 23:01:40 -3395.485236 0.0661 MDMin: 29 23:01:40 -3395.485535 0.0220 MDMin: 30 23:01:41 -3395.485715 0.0162 MDMin: 31 23:01:42 -3395.486257 0.0154 MDMin: 32 23:01:42 -3395.487053 0.0169 MDMin: 33 23:01:43 -3395.487701 0.0496 MDMin: 34 23:01:43 -3395.487879 0.0137 MDMin: 35 23:01:44 -3395.488161 0.0135 MDMin: 36 23:01:44 -3395.488618 0.0147 MDMin: 37 23:01:44 -3395.489031 0.0280 MDMin: 38 23:01:45 -3395.489201 0.0125 MDMin: 39 23:01:45 -3395.489388 0.0296 MDMin: 40 23:01:46 -3395.489711 0.0118 MDMin: 41 23:01:46 -3395.490064 0.0288 MDMin: 42 23:01:47 -3395.490241 0.0171 MDMin: 43 23:01:47 -3395.490361 0.0141 MDMin: 44 23:01:48 -3395.490614 0.0102 MDMin: 45 23:01:48 -3395.490969 0.0206 MDMin: 46 23:01:49 -3395.491203 0.0351 MDMin: 47 23:01:49 -3395.491286 0.0160 MDMin: 48 23:01:50 -3395.491495 0.0107 MDMin: 49 23:01:50 -3395.491820 0.0106 MDMin: 50 23:01:51 -3395.492195 0.0243 MDMin: 51 23:01:51 -3395.492325 0.0222 MDMin: 52 23:01:51 -3395.492375 0.0086 MDMin: 53 23:01:52 -3395.492547 0.0081 MDMin: 54 23:01:52 -3395.492731 0.0133 MDMin: 55 23:01:53 -3395.492812 0.0102 MDMin: 56 23:01:53 -3395.492866 0.0070 MDMin: 57 23:01:53 -3395.492992 0.0068 MDMin: 58 23:01:54 -3395.493181 0.0072 MDMin: 59 23:01:54 -3395.493347 0.0226 MDMin: 60 23:01:55 -3395.493392 0.0065 MDMin: 61 23:01:55 -3395.493448 0.0060 MDMin: 62 23:01:55 -3395.493553 0.0061 MDMin: 63 23:01:56 -3395.493679 0.0096 MDMin: 64 23:01:56 -3395.493739 0.0074 MDMin: 65 23:01:57 -3395.493768 0.0054 MDMin: 66 23:01:57 -3395.493849 0.0052 MDMin: 67 23:01:57 -3395.493970 0.0136 MDMin: 68 23:01:58 -3395.494081 0.0144 MDMin: 69 23:01:58 -3395.494112 0.0072 MDMin: 70 23:01:59 -3395.494137 0.0124 MDMin: 71 23:01:59 -3395.494197 0.0160 MDMin: 72 23:01:59 -3395.494286 0.0132 MDMin: 73 23:02:00 -3395.494381 0.0222 MDMin: 74 23:02:00 -3395.494411 0.0132 MDMin: 75 23:02:01 -3395.494425 0.0055 MDMin: 76 23:02:01 -3395.494471 0.0049 MDMin: 77 23:02:02 -3395.494532 0.0104 MDMin: 78 23:02:02 -3395.494569 0.0135 MDMin: 79 23:02:03 -3395.494582 0.0040 MDMin: 80 23:02:03 -3395.494620 0.0038 MDMin: 81 23:02:03 -3395.494676 0.0071 MDMin: 82 23:02:04 -3395.494728 0.0211 MDMin: 83 23:02:05 -3395.494742 0.0047 MDMin: 84 23:02:05 -3395.494757 0.0032 MDMin: 85 23:02:06 -3395.494786 0.0033 MDMin: 86 23:02:06 -3395.494824 0.0068 MDMin: 87 23:02:06 -3395.494844 0.0125 MDMin: 88 23:02:07 -3395.494853 0.0084 MDMin: 89 23:02:07 -3395.494876 0.0047 MDMin: 90 23:02:08 -3395.494912 0.0043 MDMin: 91 23:02:08 -3395.494948 0.0138 MDMin: 92 23:02:09 -3395.494958 0.0057 MDMin: 93 23:02:09 -3395.494964 0.0025 MDMin: 94 23:02:09 -3395.494981 0.0123 MDMin: 95 23:02:10 -3395.495004 0.0125 MDMin: 96 23:02:10 -3395.495021 0.0089 MDMin: 97 23:02:11 -3395.495027 0.0041 MDMin: 98 23:02:11 -3395.495039 0.0027 MDMin: 99 23:02:12 -3395.495057 0.0033 MDMin: 100 23:02:12 -3395.495070 0.0061 MDMin: 101 23:02:12 -3395.495076 0.0020 MDMin: 102 23:02:13 -3395.495085 0.0019 MDMin: 103 23:02:13 -3395.495100 0.0026 MDMin: 104 23:02:14 -3395.495113 0.0051 MDMin: 105 23:02:14 -3395.495117 0.0018 MDMin: 106 23:02:15 -3395.495125 0.0017 MDMin: 107 23:02:15 -3395.495137 0.0061 MDMin: 108 23:02:16 -3395.495146 0.0046 MDMin: 109 23:02:16 -3395.495150 0.0061 MDMin: 110 23:02:17 -3395.495156 0.0023 MDMin: 111 23:02:17 -3395.495166 0.0024 MDMin: 112 23:02:17 -3395.495173 0.0040 MDMin: 113 23:02:18 -3395.495177 0.0016 MDMin: 114 23:02:18 -3395.495182 0.0014 MDMin: 115 23:02:19 -3395.495190 0.0022 MDMin: 116 23:02:19 -3395.495196 0.0035 MDMin: 117 23:02:20 -3395.495200 0.0016 MDMin: 118 23:02:20 -3395.495204 0.0013 MDMin: 119 23:02:20 -3395.495210 0.0018 MDMin: 120 23:02:21 -3395.495216 0.0030 MDMin: 121 23:02:21 -3395.495219 0.0016 MDMin: 122 23:02:22 -3395.495223 0.0012 MDMin: 123 23:02:22 -3395.495228 0.0014 MDMin: 124 23:02:23 -3395.495233 0.0025 MDMin: 125 23:02:23 -3395.495236 0.0016 MDMin: 126 23:02:23 -3395.495239 0.0011 MDMin: 127 23:02:24 -3395.495243 0.0010 MDMin: 128 23:02:24 -3395.495249 0.0020 MDMin: 129 23:02:25 -3395.495252 0.0016 MDMin: 130 23:02:25 -3395.495254 0.0010 MDMin: 131 23:02:26 -3395.495258 0.0009 Optimization terminated successfully. Current function value: 3395.489148 Iterations: 15 Function evaluations: 30 Formation Energy: 3.65430050748 Migration Energy: 0.968542833422 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9658096870856525, 3.6560188768702346] [5, 0.9677192098085925, 3.654677349253461] [6, 0.9685428334223616, 3.654300507484095] [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: [0.9658096870856525, 0.9677192098085925] Fitting Results: (array([ 0.96972264, -0.25042921]), 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: [0.9677192098085925, 0.9685428334223616] Fitting Results: (array([ 0.96967418, -0.24437184]), 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: [0.9658096870856525, 0.9677192098085925, 0.9685428334223616] Fitting Results: (array([ 0.96970133, -0.24888883]), array([1.2727411e-10]), 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: [3.6560188768702346, 3.654677349253461] Fitting Results: (array([3.65326984, 0.17593805]), 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: [3.654677349253461, 3.654300507484095] Fitting Results: (array([3.65378287, 0.1118102 ]), 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: [3.6560188768702346, 3.654677349253461, 3.654300507484095] Fitting Results: (array([3.65349548, 0.15963047]), array([1.42647949e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9696741845401764, 4.235699968816284e-05] Vacancy Formation Energy: [3.6537828676910102, 0.0002883082022623761] FIRE Uncertainty: 2.29947863772e-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" 0.9696741845401764 "source-unit" "eV" "source-std-uncert-value" 4.235699968816284e-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" 3.5618363320800004 "source-unit" "angstrom" } "host-b" { "source-value" 3.5618363320800004 "source-unit" "angstrom" } "host-c" { "source-value" 3.5618363320800004 "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" [ "Ni" ] } } { "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" 3.6537828676910102 "source-unit" "eV" "source-std-uncert-value" 0.0002883082022623761 } "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" 3.5618363320800004 "source-unit" "angstrom" } "host-b" { "source-value" 3.5618363320800004 "source-unit" "angstrom" } "host-c" { "source-value" 3.5618363320800004 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.759499380002062 "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" 3.5618363320800004 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5618363320800004 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5618363320800004 "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" [ "Ni" ] } } ]