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 Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_004 fcc [6.070152866840363] 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 10:16:22 -438.862115 0.8038 MDMin: 1 10:16:23 -438.916780 0.7500 MDMin: 2 10:16:23 -439.053521 0.6024 MDMin: 3 10:16:23 -439.208729 0.4013 MDMin: 4 10:16:24 -439.329582 0.2057 MDMin: 5 10:16:24 -439.405403 0.0878 MDMin: 6 10:16:25 -439.449119 0.0526 MDMin: 7 10:16:25 -439.472727 0.0274 MDMin: 8 10:16:25 -439.481316 0.0474 MDMin: 9 10:16:26 -439.484380 0.0276 MDMin: 10 10:16:26 -439.486428 0.0159 MDMin: 11 10:16:27 -439.488107 0.0147 MDMin: 12 10:16:27 -439.489881 0.0134 MDMin: 13 10:16:27 -439.491701 0.0121 MDMin: 14 10:16:27 -439.493561 0.0110 MDMin: 15 10:16:28 -439.495433 0.0099 MDMin: 16 10:16:28 -439.497274 0.0090 MDMin: 17 10:16:29 -439.499089 0.0090 MDMin: 18 10:16:29 -439.500780 0.0096 MDMin: 19 10:16:29 -439.501891 0.0209 MDMin: 20 10:16:30 -439.502064 0.0137 MDMin: 21 10:16:31 -439.502322 0.0084 MDMin: 22 10:16:31 -439.502650 0.0079 MDMin: 23 10:16:32 -439.503034 0.0077 MDMin: 24 10:16:32 -439.503467 0.0076 MDMin: 25 10:16:33 -439.503953 0.0074 MDMin: 26 10:16:33 -439.504479 0.0072 MDMin: 27 10:16:34 -439.505040 0.0071 MDMin: 28 10:16:34 -439.505630 0.0068 MDMin: 29 10:16:35 -439.506236 0.0068 MDMin: 30 10:16:36 -439.506840 0.0068 MDMin: 31 10:16:36 -439.507343 0.0077 MDMin: 32 10:16:37 -439.507537 0.0064 MDMin: 33 10:16:38 -439.507685 0.0058 MDMin: 34 10:16:38 -439.507860 0.0057 MDMin: 35 10:16:39 -439.508064 0.0056 MDMin: 36 10:16:40 -439.508291 0.0054 MDMin: 37 10:16:40 -439.508544 0.0053 MDMin: 38 10:16:41 -439.508812 0.0051 MDMin: 39 10:16:42 -439.509098 0.0049 MDMin: 40 10:16:43 -439.509394 0.0047 MDMin: 41 10:16:44 -439.509699 0.0045 MDMin: 42 10:16:44 -439.510003 0.0044 MDMin: 43 10:16:45 -439.510289 0.0046 MDMin: 44 10:16:46 -439.510484 0.0048 MDMin: 45 10:16:46 -439.510559 0.0041 MDMin: 46 10:16:47 -439.510636 0.0038 MDMin: 47 10:16:48 -439.510716 0.0037 MDMin: 48 10:16:49 -439.510809 0.0036 MDMin: 49 10:16:50 -439.510911 0.0035 MDMin: 50 10:16:51 -439.511022 0.0034 MDMin: 51 10:16:52 -439.511139 0.0033 MDMin: 52 10:16:53 -439.511263 0.0032 MDMin: 53 10:16:53 -439.511389 0.0031 MDMin: 54 10:16:54 -439.511512 0.0030 MDMin: 55 10:16:55 -439.511611 0.0032 MDMin: 56 10:16:56 -439.511649 0.0028 MDMin: 57 10:16:57 -439.511683 0.0027 MDMin: 58 10:16:58 -439.511723 0.0026 MDMin: 59 10:16:59 -439.511769 0.0025 MDMin: 60 10:17:00 -439.511819 0.0025 MDMin: 61 10:17:01 -439.511875 0.0024 MDMin: 62 10:17:02 -439.511933 0.0023 MDMin: 63 10:17:03 -439.511995 0.0022 MDMin: 64 10:17:03 -439.512057 0.0022 MDMin: 65 10:17:04 -439.512120 0.0022 MDMin: 66 10:17:05 -439.512171 0.0024 MDMin: 67 10:17:06 -439.512199 0.0021 MDMin: 68 10:17:06 -439.512215 0.0019 MDMin: 69 10:17:07 -439.512233 0.0018 MDMin: 70 10:17:08 -439.512253 0.0018 MDMin: 71 10:17:09 -439.512277 0.0017 MDMin: 72 10:17:10 -439.512301 0.0017 MDMin: 73 10:17:10 -439.512330 0.0016 MDMin: 74 10:17:11 -439.512358 0.0016 MDMin: 75 10:17:12 -439.512390 0.0015 MDMin: 76 10:17:13 -439.512420 0.0015 MDMin: 77 10:17:14 -439.512452 0.0014 MDMin: 78 10:17:14 -439.512482 0.0013 MDMin: 79 10:17:15 -439.512503 0.0021 MDMin: 80 10:17:16 -439.512517 0.0012 MDMin: 81 10:17:16 -439.512526 0.0012 MDMin: 82 10:17:17 -439.512535 0.0012 MDMin: 83 10:17:17 -439.512545 0.0012 MDMin: 84 10:17:18 -439.512558 0.0011 MDMin: 85 10:17:19 -439.512569 0.0011 MDMin: 86 10:17:20 -439.512583 0.0011 MDMin: 87 10:17:20 -439.512596 0.0010 MDMin: 88 10:17:21 -439.512610 0.0010 MDMin: 89 10:17:21 -439.512623 0.0011 MDMin: 90 10:17:22 -439.512629 0.0010 MDMin: 91 10:17:23 -439.512633 0.0009 Optimization terminated successfully. Current function value: 439.510579 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5184436721805241 Migration Energy: 0.2750418490236939 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:17:27 -861.131693 0.8019 MDMin: 1 10:17:28 -861.186191 0.7483 MDMin: 2 10:17:30 -861.322532 0.6010 MDMin: 3 10:17:31 -861.477334 0.4004 MDMin: 4 10:17:32 -861.597913 0.2051 MDMin: 5 10:17:33 -861.673549 0.0875 MDMin: 6 10:17:34 -861.717113 0.0524 MDMin: 7 10:17:36 -861.740634 0.0273 MDMin: 8 10:17:37 -861.748824 0.0482 MDMin: 9 10:17:38 -861.751374 0.0320 MDMin: 10 10:17:39 -861.753321 0.0164 MDMin: 11 10:17:40 -861.754764 0.0149 MDMin: 12 10:17:40 -861.756231 0.0137 MDMin: 13 10:17:41 -861.757728 0.0124 MDMin: 14 10:17:42 -861.759277 0.0111 MDMin: 15 10:17:43 -861.760809 0.0099 MDMin: 16 10:17:44 -861.762332 0.0088 MDMin: 17 10:17:46 -861.763835 0.0085 MDMin: 18 10:17:48 -861.765285 0.0085 MDMin: 19 10:17:49 -861.766555 0.0116 MDMin: 20 10:17:50 -861.767211 0.0119 MDMin: 21 10:17:51 -861.767298 0.0096 MDMin: 22 10:17:53 -861.767455 0.0079 MDMin: 23 10:17:54 -861.767673 0.0071 MDMin: 24 10:17:55 -861.767946 0.0069 MDMin: 25 10:17:57 -861.768264 0.0068 MDMin: 26 10:17:58 -861.768632 0.0066 MDMin: 27 10:18:00 -861.769039 0.0064 MDMin: 28 10:18:01 -861.769488 0.0062 MDMin: 29 10:18:03 -861.769968 0.0060 MDMin: 30 10:18:04 -861.770479 0.0057 MDMin: 31 10:18:05 -861.771011 0.0055 MDMin: 32 10:18:06 -861.771563 0.0053 MDMin: 33 10:18:08 -861.772123 0.0051 MDMin: 34 10:18:09 -861.772666 0.0053 MDMin: 35 10:18:09 -861.773073 0.0072 MDMin: 36 10:18:11 -861.773249 0.0044 MDMin: 37 10:18:12 -861.773403 0.0043 MDMin: 38 10:18:14 -861.773575 0.0042 MDMin: 39 10:18:15 -861.773773 0.0041 MDMin: 40 10:18:16 -861.773990 0.0040 MDMin: 41 10:18:18 -861.774228 0.0039 MDMin: 42 10:18:19 -861.774481 0.0038 MDMin: 43 10:18:21 -861.774749 0.0037 MDMin: 44 10:18:22 -861.775028 0.0036 MDMin: 45 10:18:24 -861.775311 0.0036 MDMin: 46 10:18:25 -861.775575 0.0042 MDMin: 47 10:18:27 -861.775737 0.0044 MDMin: 48 10:18:27 -861.775793 0.0033 MDMin: 49 10:18:29 -861.775867 0.0031 MDMin: 50 10:18:31 -861.775956 0.0031 MDMin: 51 10:18:32 -861.776057 0.0030 MDMin: 52 10:18:33 -861.776172 0.0030 MDMin: 53 10:18:34 -861.776298 0.0029 MDMin: 54 10:18:35 -861.776436 0.0029 MDMin: 55 10:18:36 -861.776582 0.0028 MDMin: 56 10:18:37 -861.776737 0.0027 MDMin: 57 10:18:38 -861.776896 0.0026 MDMin: 58 10:18:38 -861.777060 0.0026 MDMin: 59 10:18:39 -861.777215 0.0031 MDMin: 60 10:18:40 -861.777334 0.0042 MDMin: 61 10:18:41 -861.777413 0.0024 MDMin: 62 10:18:42 -861.777457 0.0023 MDMin: 63 10:18:43 -861.777509 0.0023 MDMin: 64 10:18:44 -861.777567 0.0023 MDMin: 65 10:18:45 -861.777632 0.0022 MDMin: 66 10:18:46 -861.777703 0.0022 MDMin: 67 10:18:47 -861.777780 0.0021 MDMin: 68 10:18:48 -861.777861 0.0021 MDMin: 69 10:18:49 -861.777946 0.0020 MDMin: 70 10:18:50 -861.778031 0.0019 MDMin: 71 10:18:51 -861.778107 0.0023 MDMin: 72 10:18:52 -861.778149 0.0020 MDMin: 73 10:18:54 -861.778172 0.0018 MDMin: 74 10:18:55 -861.778199 0.0018 MDMin: 75 10:18:57 -861.778232 0.0018 MDMin: 76 10:18:58 -861.778268 0.0017 MDMin: 77 10:18:59 -861.778308 0.0017 MDMin: 78 10:19:01 -861.778352 0.0017 MDMin: 79 10:19:02 -861.778400 0.0016 MDMin: 80 10:19:02 -861.778449 0.0016 MDMin: 81 10:19:03 -861.778502 0.0016 MDMin: 82 10:19:04 -861.778554 0.0016 MDMin: 83 10:19:05 -861.778606 0.0022 MDMin: 84 10:19:06 -861.778646 0.0028 MDMin: 85 10:19:07 -861.778680 0.0016 MDMin: 86 10:19:08 -861.778697 0.0015 MDMin: 87 10:19:09 -861.778713 0.0014 MDMin: 88 10:19:10 -861.778732 0.0014 MDMin: 89 10:19:11 -861.778754 0.0014 MDMin: 90 10:19:12 -861.778777 0.0014 MDMin: 91 10:19:14 -861.778803 0.0014 MDMin: 92 10:19:15 -861.778829 0.0013 MDMin: 93 10:19:16 -861.778859 0.0013 MDMin: 94 10:19:17 -861.778887 0.0013 MDMin: 95 10:19:19 -861.778916 0.0015 MDMin: 96 10:19:20 -861.778937 0.0015 MDMin: 97 10:19:21 -861.778951 0.0013 MDMin: 98 10:19:22 -861.778961 0.0012 MDMin: 99 10:19:24 -861.778972 0.0012 MDMin: 100 10:19:25 -861.778985 0.0012 MDMin: 101 10:19:26 -861.778999 0.0012 MDMin: 102 10:19:28 -861.779014 0.0012 MDMin: 103 10:19:29 -861.779030 0.0011 MDMin: 104 10:19:30 -861.779047 0.0011 MDMin: 105 10:19:31 -861.779066 0.0011 MDMin: 106 10:19:32 -861.779082 0.0012 MDMin: 107 10:19:33 -861.779098 0.0012 MDMin: 108 10:19:34 -861.779107 0.0011 MDMin: 109 10:19:35 -861.779114 0.0010 MDMin: 110 10:19:36 -861.779120 0.0010 MDMin: 111 10:19:36 -861.779129 0.0010 MDMin: 112 10:19:38 -861.779137 0.0010 Optimization terminated successfully. Current function value: 861.777064 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5172968529243462 Migration Energy: 0.277122426523988 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:19:49 -1491.070851 0.8031 MDMin: 1 10:19:50 -1491.125480 0.7494 MDMin: 2 10:19:52 -1491.262121 0.6017 MDMin: 3 10:19:54 -1491.417200 0.4008 MDMin: 4 10:19:55 -1491.537951 0.2053 MDMin: 5 10:19:56 -1491.613699 0.0877 MDMin: 6 10:19:58 -1491.657320 0.0525 MDMin: 7 10:20:00 -1491.680826 0.0272 MDMin: 8 10:20:01 -1491.688952 0.0482 MDMin: 9 10:20:02 -1491.691434 0.0326 MDMin: 10 10:20:03 -1491.693385 0.0164 MDMin: 11 10:20:04 -1491.694814 0.0149 MDMin: 12 10:20:05 -1491.696252 0.0137 MDMin: 13 10:20:06 -1491.697716 0.0124 MDMin: 14 10:20:07 -1491.699224 0.0111 MDMin: 15 10:20:09 -1491.700704 0.0099 MDMin: 16 10:20:10 -1491.702160 0.0089 MDMin: 17 10:20:11 -1491.703578 0.0086 MDMin: 18 10:20:13 -1491.704925 0.0084 MDMin: 19 10:20:14 -1491.706048 0.0106 MDMin: 20 10:20:16 -1491.706593 0.0110 MDMin: 21 10:20:17 -1491.706671 0.0091 MDMin: 22 10:20:19 -1491.706809 0.0076 MDMin: 23 10:20:21 -1491.706994 0.0071 MDMin: 24 10:20:22 -1491.707226 0.0069 MDMin: 25 10:20:23 -1491.707498 0.0067 MDMin: 26 10:20:26 -1491.707812 0.0065 MDMin: 27 10:20:28 -1491.708159 0.0063 MDMin: 28 10:20:29 -1491.708541 0.0061 MDMin: 29 10:20:31 -1491.708949 0.0059 MDMin: 30 10:20:32 -1491.709382 0.0056 MDMin: 31 10:20:33 -1491.709834 0.0053 MDMin: 32 10:20:35 -1491.710302 0.0051 MDMin: 33 10:20:37 -1491.710779 0.0049 MDMin: 34 10:20:39 -1491.711236 0.0049 MDMin: 35 10:20:41 -1491.711574 0.0057 MDMin: 36 10:20:42 -1491.711696 0.0043 MDMin: 37 10:20:44 -1491.711825 0.0041 MDMin: 38 10:20:45 -1491.711971 0.0040 MDMin: 39 10:20:46 -1491.712137 0.0039 MDMin: 40 10:20:47 -1491.712323 0.0038 MDMin: 41 10:20:49 -1491.712525 0.0037 MDMin: 42 10:20:50 -1491.712745 0.0035 MDMin: 43 10:20:52 -1491.712979 0.0034 MDMin: 44 10:20:54 -1491.713225 0.0033 MDMin: 45 10:20:55 -1491.713474 0.0033 MDMin: 46 10:20:56 -1491.713697 0.0034 MDMin: 47 10:20:58 -1491.713818 0.0033 MDMin: 48 10:20:59 -1491.713884 0.0028 MDMin: 49 10:21:01 -1491.713965 0.0028 MDMin: 50 10:21:02 -1491.714060 0.0027 MDMin: 51 10:21:03 -1491.714169 0.0027 MDMin: 52 10:21:04 -1491.714292 0.0026 MDMin: 53 10:21:04 -1491.714426 0.0025 MDMin: 54 10:21:05 -1491.714572 0.0025 MDMin: 55 10:21:06 -1491.714728 0.0024 MDMin: 56 10:21:08 -1491.714892 0.0024 MDMin: 57 10:21:09 -1491.715064 0.0023 MDMin: 58 10:21:10 -1491.715240 0.0022 MDMin: 59 10:21:13 -1491.715409 0.0033 MDMin: 60 10:21:14 -1491.715537 0.0050 MDMin: 61 10:21:16 -1491.715641 0.0025 MDMin: 62 10:21:17 -1491.715690 0.0021 MDMin: 63 10:21:19 -1491.715746 0.0021 MDMin: 64 10:21:21 -1491.715809 0.0021 MDMin: 65 10:21:22 -1491.715881 0.0020 MDMin: 66 10:21:24 -1491.715960 0.0020 MDMin: 67 10:21:25 -1491.716047 0.0020 MDMin: 68 10:21:27 -1491.716139 0.0019 MDMin: 69 10:21:28 -1491.716239 0.0019 MDMin: 70 10:21:29 -1491.716340 0.0019 MDMin: 71 10:21:30 -1491.716440 0.0019 MDMin: 72 10:21:32 -1491.716511 0.0022 MDMin: 73 10:21:34 -1491.716542 0.0018 MDMin: 74 10:21:35 -1491.716576 0.0018 MDMin: 75 10:21:36 -1491.716617 0.0018 MDMin: 76 10:21:38 -1491.716663 0.0017 MDMin: 77 10:21:40 -1491.716716 0.0017 MDMin: 78 10:21:41 -1491.716773 0.0017 MDMin: 79 10:21:43 -1491.716835 0.0017 MDMin: 80 10:21:44 -1491.716902 0.0016 MDMin: 81 10:21:46 -1491.716973 0.0016 MDMin: 82 10:21:48 -1491.717047 0.0016 MDMin: 83 10:21:49 -1491.717120 0.0019 MDMin: 84 10:21:50 -1491.717187 0.0026 MDMin: 85 10:21:51 -1491.717238 0.0023 MDMin: 86 10:21:52 -1491.717266 0.0015 MDMin: 87 10:21:54 -1491.717290 0.0015 MDMin: 88 10:21:55 -1491.717318 0.0015 MDMin: 89 10:21:57 -1491.717350 0.0014 MDMin: 90 10:21:58 -1491.717385 0.0014 MDMin: 91 10:22:00 -1491.717424 0.0014 MDMin: 92 10:22:00 -1491.717465 0.0014 MDMin: 93 10:22:01 -1491.717510 0.0014 MDMin: 94 10:22:03 -1491.717556 0.0013 MDMin: 95 10:22:04 -1491.717603 0.0014 MDMin: 96 10:22:05 -1491.717645 0.0016 MDMin: 97 10:22:06 -1491.717672 0.0014 MDMin: 98 10:22:07 -1491.717685 0.0013 MDMin: 99 10:22:08 -1491.717701 0.0013 MDMin: 100 10:22:10 -1491.717720 0.0013 MDMin: 101 10:22:11 -1491.717741 0.0012 MDMin: 102 10:22:12 -1491.717765 0.0012 MDMin: 103 10:22:13 -1491.717791 0.0012 MDMin: 104 10:22:15 -1491.717820 0.0012 MDMin: 105 10:22:17 -1491.717850 0.0012 MDMin: 106 10:22:18 -1491.717882 0.0012 MDMin: 107 10:22:19 -1491.717914 0.0013 MDMin: 108 10:22:21 -1491.717948 0.0017 MDMin: 109 10:22:22 -1491.717975 0.0021 MDMin: 110 10:22:23 -1491.717998 0.0015 MDMin: 111 10:22:24 -1491.718012 0.0011 MDMin: 112 10:22:24 -1491.718024 0.0011 MDMin: 113 10:22:25 -1491.718038 0.0011 MDMin: 114 10:22:26 -1491.718053 0.0011 MDMin: 115 10:22:27 -1491.718069 0.0011 MDMin: 116 10:22:28 -1491.718088 0.0011 MDMin: 117 10:22:29 -1491.718107 0.0011 MDMin: 118 10:22:30 -1491.718128 0.0011 MDMin: 119 10:22:30 -1491.718147 0.0011 MDMin: 120 10:22:31 -1491.718165 0.0011 MDMin: 121 10:22:32 -1491.718175 0.0011 MDMin: 122 10:22:33 -1491.718183 0.0010 MDMin: 123 10:22:34 -1491.718192 0.0010 MDMin: 124 10:22:35 -1491.718203 0.0010 MDMin: 125 10:22:37 -1491.718215 0.0010 MDMin: 126 10:22:38 -1491.718227 0.0010 MDMin: 127 10:22:40 -1491.718241 0.0010 Optimization terminated successfully. Current function value: 1491.716157 Iterations: 15 Function evaluations: 30 Formation Energy: 1.516907262157929 Migration Energy: 0.2783385726929737 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.2750418490236939, 1.5184436721805241] [5, 0.277122426523988, 1.5172968529243462] [6, 0.2783385726929737, 1.516907262157929] [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: [0.2750418490236939, 0.277122426523988] Fitting Results: (array([ 0.27930533, -0.27286262]), 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: [0.277122426523988, 0.2783385726929737] Fitting Results: (array([ 0.2800091 , -0.36083458]), 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: [0.2750418490236939, 0.277122426523988, 0.2783385726929737] Fitting Results: (array([ 0.27961486, -0.29523371]), array([2.68448275e-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: [1.5184436721805241, 1.5172968529243462] Fitting Results: (array([1.51609363, 0.15040253]), 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: [1.5172968529243462, 1.516907262157929] Fitting Results: (array([1.51637211, 0.11559286]), 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: [1.5184436721805241, 1.5172968529243462, 1.516907262157929] Fitting Results: (array([1.51621611, 0.1415505 ]), array([4.20311926e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.2800091031448771, 0.00039424735974791236] Vacancy Formation Energy: [1.5163721100062568, 0.0001559999076949925] 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" 0.2800091031448771 "source-unit" "eV" "source-std-uncert-value" 0.00039424735974791236 } "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" 6.070152866840363 "source-unit" "angstrom" } "host-b" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "host-c" { "source-value" 6.070152866840363 "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" 1.5163721100062568 "source-unit" "eV" "source-std-uncert-value" 0.0001559999076949925 } "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" 6.070152866840363 "source-unit" "angstrom" } "host-b" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "host-c" { "source-value" 6.070152866840363 "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" -6.922416700623917 "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" 6.070152866840363 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.070152866840363 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.070152866840363 "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" ] } } ]