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: Ca Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_004 fcc [5.5721513450145785] 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 15:53:36 -464.622045 0.9263 MDMin: 1 15:53:36 -464.694073 0.8485 MDMin: 2 15:53:37 -464.865713 0.6396 MDMin: 3 15:53:37 -465.040988 0.3712 MDMin: 4 15:53:38 -465.158924 0.1488 MDMin: 5 15:53:38 -465.224588 0.0735 MDMin: 6 15:53:39 -465.258551 0.0361 MDMin: 7 15:53:39 -465.270941 0.0463 MDMin: 8 15:53:39 -465.277042 0.0221 MDMin: 9 15:53:40 -465.279244 0.0192 MDMin: 10 15:53:40 -465.281590 0.0173 MDMin: 11 15:53:41 -465.283987 0.0156 MDMin: 12 15:53:42 -465.286449 0.0139 MDMin: 13 15:53:42 -465.288834 0.0121 MDMin: 14 15:53:42 -465.291091 0.0110 MDMin: 15 15:53:43 -465.292640 0.0188 MDMin: 16 15:53:43 -465.293720 0.0114 MDMin: 17 15:53:44 -465.294093 0.0102 MDMin: 18 15:53:44 -465.294556 0.0099 MDMin: 19 15:53:44 -465.295120 0.0097 MDMin: 20 15:53:45 -465.295770 0.0095 MDMin: 21 15:53:45 -465.296502 0.0093 MDMin: 22 15:53:46 -465.297294 0.0090 MDMin: 23 15:53:46 -465.298140 0.0088 MDMin: 24 15:53:47 -465.299011 0.0087 MDMin: 25 15:53:47 -465.299880 0.0089 MDMin: 26 15:53:47 -465.300533 0.0120 MDMin: 27 15:53:48 -465.300685 0.0080 MDMin: 28 15:53:48 -465.300922 0.0076 MDMin: 29 15:53:48 -465.301198 0.0074 MDMin: 30 15:53:48 -465.301517 0.0071 MDMin: 31 15:53:49 -465.301873 0.0070 MDMin: 32 15:53:49 -465.302257 0.0068 MDMin: 33 15:53:50 -465.302664 0.0067 MDMin: 34 15:53:50 -465.303057 0.0070 MDMin: 35 15:53:50 -465.303350 0.0072 MDMin: 36 15:53:50 -465.303470 0.0059 MDMin: 37 15:53:51 -465.303611 0.0057 MDMin: 38 15:53:51 -465.303779 0.0055 MDMin: 39 15:53:51 -465.303970 0.0054 MDMin: 40 15:53:52 -465.304185 0.0052 MDMin: 41 15:53:52 -465.304415 0.0050 MDMin: 42 15:53:52 -465.304662 0.0049 MDMin: 43 15:53:52 -465.304913 0.0048 MDMin: 44 15:53:53 -465.305154 0.0051 MDMin: 45 15:53:53 -465.305296 0.0052 MDMin: 46 15:53:53 -465.305338 0.0044 MDMin: 47 15:53:53 -465.305402 0.0041 MDMin: 48 15:53:54 -465.305479 0.0040 MDMin: 49 15:53:54 -465.305571 0.0039 MDMin: 50 15:53:55 -465.305674 0.0038 MDMin: 51 15:53:55 -465.305788 0.0038 MDMin: 52 15:53:56 -465.305911 0.0035 MDMin: 53 15:53:56 -465.306039 0.0035 MDMin: 54 15:53:56 -465.306172 0.0033 MDMin: 55 15:53:56 -465.306295 0.0036 MDMin: 56 15:53:57 -465.306377 0.0036 MDMin: 57 15:53:57 -465.306400 0.0032 MDMin: 58 15:53:58 -465.306431 0.0029 MDMin: 59 15:53:58 -465.306468 0.0028 MDMin: 60 15:53:59 -465.306512 0.0028 MDMin: 61 15:53:59 -465.306562 0.0029 MDMin: 62 15:54:00 -465.306617 0.0026 MDMin: 63 15:54:01 -465.306676 0.0025 MDMin: 64 15:54:01 -465.306739 0.0024 MDMin: 65 15:54:02 -465.306801 0.0024 MDMin: 66 15:54:02 -465.306861 0.0026 MDMin: 67 15:54:03 -465.306900 0.0026 MDMin: 68 15:54:03 -465.306915 0.0021 MDMin: 69 15:54:04 -465.306933 0.0020 MDMin: 70 15:54:04 -465.306953 0.0020 MDMin: 71 15:54:05 -465.306976 0.0019 MDMin: 72 15:54:06 -465.307002 0.0018 MDMin: 73 15:54:07 -465.307030 0.0018 MDMin: 74 15:54:08 -465.307060 0.0017 MDMin: 75 15:54:08 -465.307092 0.0020 MDMin: 76 15:54:09 -465.307122 0.0019 MDMin: 77 15:54:09 -465.307147 0.0022 MDMin: 78 15:54:10 -465.307162 0.0016 MDMin: 79 15:54:10 -465.307171 0.0014 MDMin: 80 15:54:12 -465.307181 0.0014 MDMin: 81 15:54:12 -465.307192 0.0014 MDMin: 82 15:54:13 -465.307206 0.0013 MDMin: 83 15:54:14 -465.307220 0.0013 MDMin: 84 15:54:15 -465.307236 0.0012 MDMin: 85 15:54:16 -465.307251 0.0012 MDMin: 86 15:54:17 -465.307266 0.0014 MDMin: 87 15:54:17 -465.307276 0.0015 MDMin: 88 15:54:18 -465.307281 0.0013 MDMin: 89 15:54:19 -465.307286 0.0012 MDMin: 90 15:54:20 -465.307293 0.0011 MDMin: 91 15:54:21 -465.307300 0.0010 MDMin: 92 15:54:22 -465.307308 0.0010 Optimization terminated successfully. Current function value: 465.305159 Iterations: 15 Function evaluations: 30 Formation Energy: 1.611804362927387 Migration Energy: 0.2949915758224506 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:54:25 -911.680683 0.9262 MDMin: 1 15:54:26 -911.752709 0.8483 MDMin: 2 15:54:27 -911.924330 0.6394 MDMin: 3 15:54:28 -912.099553 0.3709 MDMin: 4 15:54:28 -912.217411 0.1485 MDMin: 5 15:54:30 -912.282962 0.0734 MDMin: 6 15:54:30 -912.316794 0.0355 MDMin: 7 15:54:32 -912.328632 0.0470 MDMin: 8 15:54:33 -912.334547 0.0227 MDMin: 9 15:54:35 -912.336795 0.0191 MDMin: 10 15:54:37 -912.339058 0.0170 MDMin: 11 15:54:38 -912.341287 0.0151 MDMin: 12 15:54:39 -912.343490 0.0132 MDMin: 13 15:54:40 -912.345553 0.0113 MDMin: 14 15:54:41 -912.347345 0.0148 MDMin: 15 15:54:42 -912.348438 0.0242 MDMin: 16 15:54:43 -912.348788 0.0116 MDMin: 17 15:54:44 -912.349199 0.0097 MDMin: 18 15:54:46 -912.349689 0.0094 MDMin: 19 15:54:47 -912.350259 0.0091 MDMin: 20 15:54:47 -912.350901 0.0088 MDMin: 21 15:54:50 -912.351603 0.0085 MDMin: 22 15:54:51 -912.352345 0.0083 MDMin: 23 15:54:52 -912.353128 0.0082 MDMin: 24 15:54:54 -912.353870 0.0085 MDMin: 25 15:54:56 -912.354360 0.0097 MDMin: 26 15:54:58 -912.354528 0.0072 MDMin: 27 15:55:00 -912.354768 0.0069 MDMin: 28 15:55:01 -912.355059 0.0067 MDMin: 29 15:55:03 -912.355396 0.0065 MDMin: 30 15:55:05 -912.355779 0.0063 MDMin: 31 15:55:06 -912.356196 0.0061 MDMin: 32 15:55:08 -912.356650 0.0059 MDMin: 33 15:55:09 -912.357122 0.0057 MDMin: 34 15:55:10 -912.357605 0.0058 MDMin: 35 15:55:12 -912.357996 0.0080 MDMin: 36 15:55:13 -912.358153 0.0052 MDMin: 37 15:55:15 -912.358296 0.0048 MDMin: 38 15:55:16 -912.358466 0.0047 MDMin: 39 15:55:18 -912.358665 0.0046 MDMin: 40 15:55:19 -912.358890 0.0045 MDMin: 41 15:55:20 -912.359140 0.0043 MDMin: 42 15:55:22 -912.359409 0.0042 MDMin: 43 15:55:23 -912.359694 0.0041 MDMin: 44 15:55:24 -912.359988 0.0041 MDMin: 45 15:55:26 -912.360257 0.0047 MDMin: 46 15:55:27 -912.360412 0.0046 MDMin: 47 15:55:29 -912.360476 0.0036 MDMin: 48 15:55:31 -912.360563 0.0035 MDMin: 49 15:55:33 -912.360669 0.0035 MDMin: 50 15:55:34 -912.360791 0.0034 MDMin: 51 15:55:35 -912.360931 0.0034 MDMin: 52 15:55:37 -912.361085 0.0033 MDMin: 53 15:55:38 -912.361253 0.0032 MDMin: 54 15:55:39 -912.361430 0.0031 MDMin: 55 15:55:41 -912.361615 0.0031 MDMin: 56 15:55:43 -912.361792 0.0033 MDMin: 57 15:55:44 -912.361923 0.0038 MDMin: 58 15:55:45 -912.361975 0.0028 MDMin: 59 15:55:47 -912.362030 0.0027 MDMin: 60 15:55:48 -912.362097 0.0027 MDMin: 61 15:55:50 -912.362171 0.0026 MDMin: 62 15:55:51 -912.362257 0.0026 MDMin: 63 15:55:54 -912.362349 0.0025 MDMin: 64 15:55:56 -912.362449 0.0025 MDMin: 65 15:55:58 -912.362553 0.0025 MDMin: 66 15:55:59 -912.362659 0.0024 MDMin: 67 15:56:00 -912.362746 0.0034 MDMin: 68 15:56:02 -912.362786 0.0022 MDMin: 69 15:56:04 -912.362817 0.0021 MDMin: 70 15:56:05 -912.362853 0.0021 MDMin: 71 15:56:06 -912.362895 0.0021 MDMin: 72 15:56:08 -912.362944 0.0022 MDMin: 73 15:56:08 -912.362999 0.0020 MDMin: 74 15:56:10 -912.363057 0.0019 MDMin: 75 15:56:12 -912.363120 0.0019 MDMin: 76 15:56:13 -912.363183 0.0019 MDMin: 77 15:56:14 -912.363238 0.0023 MDMin: 78 15:56:16 -912.363266 0.0019 MDMin: 79 15:56:17 -912.363285 0.0019 MDMin: 80 15:56:17 -912.363307 0.0017 MDMin: 81 15:56:19 -912.363334 0.0017 MDMin: 82 15:56:20 -912.363364 0.0017 MDMin: 83 15:56:21 -912.363399 0.0016 MDMin: 84 15:56:22 -912.363436 0.0016 MDMin: 85 15:56:23 -912.363476 0.0017 MDMin: 86 15:56:24 -912.363517 0.0016 MDMin: 87 15:56:26 -912.363557 0.0022 MDMin: 88 15:56:28 -912.363589 0.0025 MDMin: 89 15:56:29 -912.363610 0.0016 MDMin: 90 15:56:30 -912.363623 0.0014 MDMin: 91 15:56:32 -912.363638 0.0014 MDMin: 92 15:56:33 -912.363655 0.0014 MDMin: 93 15:56:34 -912.363675 0.0014 MDMin: 94 15:56:35 -912.363696 0.0014 MDMin: 95 15:56:37 -912.363719 0.0013 MDMin: 96 15:56:38 -912.363743 0.0013 MDMin: 97 15:56:39 -912.363766 0.0015 MDMin: 98 15:56:39 -912.363783 0.0014 MDMin: 99 15:56:41 -912.363791 0.0013 MDMin: 100 15:56:42 -912.363800 0.0012 MDMin: 101 15:56:42 -912.363810 0.0012 MDMin: 102 15:56:43 -912.363822 0.0012 MDMin: 103 15:56:44 -912.363835 0.0012 MDMin: 104 15:56:45 -912.363850 0.0012 MDMin: 105 15:56:46 -912.363866 0.0012 MDMin: 106 15:56:47 -912.363882 0.0013 MDMin: 107 15:56:48 -912.363897 0.0016 MDMin: 108 15:56:49 -912.363911 0.0016 MDMin: 109 15:56:50 -912.363918 0.0011 MDMin: 110 15:56:50 -912.363925 0.0011 MDMin: 111 15:56:52 -912.363931 0.0010 MDMin: 112 15:56:53 -912.363939 0.0010 MDMin: 113 15:56:55 -912.363947 0.0010 MDMin: 114 15:56:57 -912.363957 0.0010 Optimization terminated successfully. Current function value: 912.361783 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6106168541532497 Migration Energy: 0.29726826895330305 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:57:06 -1578.602234 0.9273 MDMin: 1 15:57:07 -1578.674398 0.8493 MDMin: 2 15:57:09 -1578.846310 0.6400 MDMin: 3 15:57:11 -1579.021764 0.3712 MDMin: 4 15:57:13 -1579.139760 0.1487 MDMin: 5 15:57:15 -1579.205393 0.0736 MDMin: 6 15:57:17 -1579.239224 0.0355 MDMin: 7 15:57:19 -1579.250951 0.0475 MDMin: 8 15:57:20 -1579.256865 0.0227 MDMin: 9 15:57:22 -1579.259137 0.0190 MDMin: 10 15:57:23 -1579.261390 0.0170 MDMin: 11 15:57:25 -1579.263592 0.0151 MDMin: 12 15:57:27 -1579.265747 0.0132 MDMin: 13 15:57:28 -1579.267724 0.0114 MDMin: 14 15:57:29 -1579.269319 0.0137 MDMin: 15 15:57:31 -1579.270268 0.0192 MDMin: 16 15:57:33 -1579.270633 0.0101 MDMin: 17 15:57:36 -1579.271023 0.0097 MDMin: 18 15:57:37 -1579.271482 0.0094 MDMin: 19 15:57:39 -1579.272010 0.0092 MDMin: 20 15:57:41 -1579.272601 0.0089 MDMin: 21 15:57:43 -1579.273242 0.0085 MDMin: 22 15:57:44 -1579.273914 0.0083 MDMin: 23 15:57:47 -1579.274605 0.0081 MDMin: 24 15:57:49 -1579.275244 0.0086 MDMin: 25 15:57:50 -1579.275571 0.0080 MDMin: 26 15:57:52 -1579.275701 0.0071 MDMin: 27 15:57:53 -1579.275891 0.0068 MDMin: 28 15:57:55 -1579.276124 0.0066 MDMin: 29 15:57:56 -1579.276400 0.0064 MDMin: 30 15:57:57 -1579.276714 0.0062 MDMin: 31 15:57:58 -1579.277061 0.0060 MDMin: 32 15:58:00 -1579.277441 0.0057 MDMin: 33 15:58:01 -1579.277841 0.0055 MDMin: 34 15:58:03 -1579.278261 0.0054 MDMin: 35 15:58:05 -1579.278646 0.0055 MDMin: 36 15:58:06 -1579.278857 0.0054 MDMin: 37 15:58:08 -1579.278931 0.0048 MDMin: 38 15:58:09 -1579.279043 0.0045 MDMin: 39 15:58:11 -1579.279181 0.0044 MDMin: 40 15:58:12 -1579.279346 0.0043 MDMin: 41 15:58:14 -1579.279535 0.0042 MDMin: 42 15:58:16 -1579.279748 0.0040 MDMin: 43 15:58:18 -1579.279980 0.0039 MDMin: 44 15:58:19 -1579.280231 0.0037 MDMin: 45 15:58:20 -1579.280494 0.0036 MDMin: 46 15:58:22 -1579.280763 0.0036 MDMin: 47 15:58:23 -1579.280989 0.0043 MDMin: 48 15:58:25 -1579.281087 0.0034 MDMin: 49 15:58:26 -1579.281160 0.0031 MDMin: 50 15:58:27 -1579.281248 0.0030 MDMin: 51 15:58:28 -1579.281354 0.0030 MDMin: 52 15:58:29 -1579.281475 0.0029 MDMin: 53 15:58:30 -1579.281612 0.0028 MDMin: 54 15:58:32 -1579.281762 0.0028 MDMin: 55 15:58:34 -1579.281925 0.0027 MDMin: 56 15:58:36 -1579.282096 0.0027 MDMin: 57 15:58:37 -1579.282271 0.0026 MDMin: 58 15:58:39 -1579.282418 0.0031 MDMin: 59 15:58:40 -1579.282486 0.0025 MDMin: 60 15:58:41 -1579.282535 0.0024 MDMin: 61 15:58:42 -1579.282594 0.0024 MDMin: 62 15:58:44 -1579.282665 0.0023 MDMin: 63 15:58:45 -1579.282747 0.0023 MDMin: 64 15:58:47 -1579.282838 0.0023 MDMin: 65 15:58:48 -1579.282939 0.0022 MDMin: 66 15:58:50 -1579.283047 0.0022 MDMin: 67 15:58:51 -1579.283162 0.0021 MDMin: 68 15:58:52 -1579.283275 0.0022 MDMin: 69 15:58:54 -1579.283363 0.0027 MDMin: 70 15:58:55 -1579.283399 0.0020 MDMin: 71 15:58:56 -1579.283438 0.0020 MDMin: 72 15:58:58 -1579.283485 0.0020 MDMin: 73 15:59:00 -1579.283540 0.0019 MDMin: 74 15:59:02 -1579.283602 0.0019 MDMin: 75 15:59:04 -1579.283670 0.0019 MDMin: 76 15:59:05 -1579.283745 0.0018 MDMin: 77 15:59:07 -1579.283825 0.0018 MDMin: 78 15:59:10 -1579.283908 0.0020 MDMin: 79 15:59:11 -1579.283985 0.0027 MDMin: 80 15:59:13 -1579.284041 0.0024 MDMin: 81 15:59:14 -1579.284066 0.0017 MDMin: 82 15:59:16 -1579.284092 0.0017 MDMin: 83 15:59:17 -1579.284124 0.0016 MDMin: 84 15:59:19 -1579.284161 0.0016 MDMin: 85 15:59:20 -1579.284203 0.0016 MDMin: 86 15:59:21 -1579.284250 0.0016 MDMin: 87 15:59:22 -1579.284300 0.0016 MDMin: 88 15:59:23 -1579.284354 0.0015 MDMin: 89 15:59:23 -1579.284410 0.0018 MDMin: 90 15:59:25 -1579.284461 0.0024 MDMin: 91 15:59:27 -1579.284498 0.0019 MDMin: 92 15:59:28 -1579.284515 0.0014 MDMin: 93 15:59:29 -1579.284532 0.0014 MDMin: 94 15:59:31 -1579.284554 0.0014 MDMin: 95 15:59:32 -1579.284579 0.0014 MDMin: 96 15:59:32 -1579.284607 0.0014 MDMin: 97 15:59:34 -1579.284639 0.0013 MDMin: 98 15:59:35 -1579.284673 0.0013 MDMin: 99 15:59:37 -1579.284710 0.0015 MDMin: 100 15:59:39 -1579.284747 0.0017 MDMin: 101 15:59:40 -1579.284782 0.0023 MDMin: 102 15:59:42 -1579.284809 0.0020 MDMin: 103 15:59:45 -1579.284823 0.0013 MDMin: 104 15:59:46 -1579.284836 0.0013 MDMin: 105 15:59:46 -1579.284851 0.0012 MDMin: 106 15:59:47 -1579.284869 0.0012 MDMin: 107 15:59:49 -1579.284889 0.0012 MDMin: 108 15:59:50 -1579.284911 0.0012 MDMin: 109 15:59:51 -1579.284936 0.0011 MDMin: 110 15:59:53 -1579.284961 0.0013 MDMin: 111 15:59:54 -1579.284987 0.0017 MDMin: 112 15:59:55 -1579.285009 0.0022 MDMin: 113 15:59:56 -1579.285027 0.0014 MDMin: 114 15:59:58 -1579.285035 0.0011 MDMin: 115 15:59:59 -1579.285044 0.0011 MDMin: 116 16:00:00 -1579.285054 0.0011 MDMin: 117 16:00:02 -1579.285067 0.0011 MDMin: 118 16:00:03 -1579.285080 0.0011 MDMin: 119 16:00:04 -1579.285096 0.0010 MDMin: 120 16:00:06 -1579.285112 0.0010 MDMin: 121 16:00:08 -1579.285130 0.0012 MDMin: 122 16:00:10 -1579.285146 0.0015 MDMin: 123 16:00:11 -1579.285161 0.0016 MDMin: 124 16:00:13 -1579.285170 0.0010 MDMin: 125 16:00:14 -1579.285176 0.0010 Optimization terminated successfully. Current function value: 1579.282996 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6102493933960886 Migration Energy: 0.29858587894682387 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.2949915758224506, 1.611804362927387] [5, 0.29726826895330305, 1.6106168541532497] [6, 0.29858587894682387, 1.6102493933960886] [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: [0.2949915758224506, 0.29726826895330305] Fitting Results: (array([ 0.29965693, -0.29858271]), 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: [0.29726826895330305, 0.29858587894682387] Fitting Results: (array([ 0.30039578, -0.39093923]), 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: [0.2949915758224506, 0.29726826895330305, 0.29858587894682387] Fitting Results: (array([ 0.29998189, -0.32206878]), array([2.95874328e-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: [1.611804362927387, 1.6106168541532497] Fitting Results: (array([1.60937094, 0.15573886]), 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: [1.6106168541532497, 1.6102493933960886] Fitting Results: (array([1.60974464, 0.10902682]), 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: [1.611804362927387, 1.6106168541532497, 1.6102493933960886] Fitting Results: (array([1.6095353 , 0.14386008]), array([7.56884754e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.3003957827840778, 0.0004138968557467204] Vacancy Formation Energy: [1.60974463960878, 0.000209340551292847] 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" 0.3003957827840778 "source-unit" "eV" "source-std-uncert-value" 0.0004138968557467204 } "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" 5.5721513450145785 "source-unit" "angstrom" } "host-b" { "source-value" 5.5721513450145785 "source-unit" "angstrom" } "host-c" { "source-value" 5.5721513450145785 "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" [ "Ca" ] } } { "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" 1.60974463960878 "source-unit" "eV" "source-std-uncert-value" 0.000209340551292847 } "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" 5.5721513450145785 "source-unit" "angstrom" } "host-b" { "source-value" 5.5721513450145785 "source-unit" "angstrom" } "host-c" { "source-value" 5.5721513450145785 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" -7.328814976582583 "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" 5.5721513450145785 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.5721513450145785 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.5721513450145785 "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" [ "Ca" ] } } ]