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 Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ca__MO_562200212426_001 fcc [5.57215134054] 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 22:57:21 -464.621816 0.9266 MDMin: 1 22:57:21 -464.693876 0.8488 MDMin: 2 22:57:22 -464.865606 0.6397 MDMin: 3 22:57:22 -465.040912 0.3713 MDMin: 4 22:57:22 -465.158898 0.1489 MDMin: 5 22:57:23 -465.224580 0.0736 MDMin: 6 22:57:23 -465.258562 0.0361 MDMin: 7 22:57:23 -465.270936 0.0464 MDMin: 8 22:57:23 -465.277039 0.0221 MDMin: 9 22:57:24 -465.279254 0.0192 MDMin: 10 22:57:24 -465.281597 0.0173 MDMin: 11 22:57:24 -465.284007 0.0156 MDMin: 12 22:57:25 -465.286463 0.0138 MDMin: 13 22:57:25 -465.288858 0.0121 MDMin: 14 22:57:25 -465.291106 0.0111 MDMin: 15 22:57:25 -465.292654 0.0190 MDMin: 16 22:57:26 -465.293729 0.0114 MDMin: 17 22:57:26 -465.294102 0.0102 MDMin: 18 22:57:26 -465.294578 0.0098 MDMin: 19 22:57:27 -465.295145 0.0097 MDMin: 20 22:57:27 -465.295806 0.0095 MDMin: 21 22:57:27 -465.296543 0.0093 MDMin: 22 22:57:27 -465.297341 0.0090 MDMin: 23 22:57:28 -465.298192 0.0088 MDMin: 24 22:57:28 -465.299067 0.0086 MDMin: 25 22:57:28 -465.299946 0.0088 MDMin: 26 22:57:29 -465.300625 0.0119 MDMin: 27 22:57:29 -465.300789 0.0078 MDMin: 28 22:57:29 -465.301029 0.0074 MDMin: 29 22:57:30 -465.301313 0.0072 MDMin: 30 22:57:30 -465.301634 0.0071 MDMin: 31 22:57:31 -465.301993 0.0069 MDMin: 32 22:57:31 -465.302382 0.0067 MDMin: 33 22:57:31 -465.302786 0.0067 MDMin: 34 22:57:32 -465.303182 0.0070 MDMin: 35 22:57:32 -465.303451 0.0072 MDMin: 36 22:57:32 -465.303556 0.0057 MDMin: 37 22:57:33 -465.303691 0.0056 MDMin: 38 22:57:33 -465.303853 0.0055 MDMin: 39 22:57:33 -465.304038 0.0053 MDMin: 40 22:57:34 -465.304248 0.0051 MDMin: 41 22:57:34 -465.304470 0.0050 MDMin: 42 22:57:34 -465.304713 0.0048 MDMin: 43 22:57:35 -465.304963 0.0046 MDMin: 44 22:57:35 -465.305218 0.0046 MDMin: 45 22:57:35 -465.305450 0.0050 MDMin: 46 22:57:36 -465.305558 0.0049 MDMin: 47 22:57:36 -465.305580 0.0045 MDMin: 48 22:57:36 -465.305621 0.0039 MDMin: 49 22:57:36 -465.305675 0.0038 MDMin: 50 22:57:37 -465.305743 0.0038 MDMin: 51 22:57:37 -465.305823 0.0036 MDMin: 52 22:57:37 -465.305912 0.0035 MDMin: 53 22:57:38 -465.306013 0.0036 MDMin: 54 22:57:38 -465.306117 0.0033 MDMin: 55 22:57:38 -465.306232 0.0033 MDMin: 56 22:57:39 -465.306343 0.0033 MDMin: 57 22:57:39 -465.306454 0.0034 MDMin: 58 22:57:39 -465.306528 0.0036 MDMin: 59 22:57:39 -465.306561 0.0029 MDMin: 60 22:57:40 -465.306594 0.0027 MDMin: 61 22:57:40 -465.306631 0.0026 MDMin: 62 22:57:40 -465.306672 0.0025 MDMin: 63 22:57:40 -465.306718 0.0024 MDMin: 64 22:57:41 -465.306768 0.0023 MDMin: 65 22:57:41 -465.306819 0.0023 MDMin: 66 22:57:41 -465.306873 0.0024 MDMin: 67 22:57:42 -465.306920 0.0024 MDMin: 68 22:57:42 -465.306949 0.0023 MDMin: 69 22:57:42 -465.306961 0.0020 MDMin: 70 22:57:42 -465.306977 0.0019 MDMin: 71 22:57:43 -465.306995 0.0019 MDMin: 72 22:57:43 -465.307017 0.0018 MDMin: 73 22:57:43 -465.307040 0.0017 MDMin: 74 22:57:44 -465.307068 0.0017 MDMin: 75 22:57:44 -465.307094 0.0019 MDMin: 76 22:57:44 -465.307124 0.0016 MDMin: 77 22:57:45 -465.307151 0.0019 MDMin: 78 22:57:45 -465.307175 0.0020 MDMin: 79 22:57:45 -465.307191 0.0016 MDMin: 80 22:57:46 -465.307198 0.0013 MDMin: 81 22:57:46 -465.307206 0.0013 MDMin: 82 22:57:46 -465.307215 0.0013 MDMin: 83 22:57:47 -465.307227 0.0012 MDMin: 84 22:57:47 -465.307238 0.0012 MDMin: 85 22:57:47 -465.307252 0.0012 MDMin: 86 22:57:47 -465.307265 0.0012 MDMin: 87 22:57:48 -465.307281 0.0014 MDMin: 88 22:57:48 -465.307293 0.0017 MDMin: 89 22:57:48 -465.307305 0.0015 MDMin: 90 22:57:49 -465.307313 0.0010 MDMin: 91 22:57:49 -465.307318 0.0010 Optimization terminated successfully. Current function value: 465.305167 Iterations: 15 Function evaluations: 30 Formation Energy: 1.61177984359 Migration Energy: 0.295008089899 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:57:56 -911.679982 0.9272 MDMin: 1 22:57:56 -911.752134 0.8492 MDMin: 2 22:57:57 -911.924084 0.6398 MDMin: 3 22:57:57 -912.099442 0.3711 MDMin: 4 22:57:58 -912.217412 0.1486 MDMin: 5 22:57:58 -912.282974 0.0735 MDMin: 6 22:57:59 -912.316829 0.0355 MDMin: 7 22:57:59 -912.328589 0.0473 MDMin: 8 22:58:00 -912.334502 0.0227 MDMin: 9 22:58:00 -912.336795 0.0191 MDMin: 10 22:58:01 -912.339037 0.0170 MDMin: 11 22:58:01 -912.341286 0.0151 MDMin: 12 22:58:02 -912.343458 0.0132 MDMin: 13 22:58:02 -912.345526 0.0113 MDMin: 14 22:58:03 -912.347266 0.0143 MDMin: 15 22:58:03 -912.348321 0.0215 MDMin: 16 22:58:04 -912.348723 0.0100 MDMin: 17 22:58:04 -912.349172 0.0096 MDMin: 18 22:58:05 -912.349697 0.0093 MDMin: 19 22:58:06 -912.350301 0.0090 MDMin: 20 22:58:06 -912.350974 0.0088 MDMin: 21 22:58:07 -912.351704 0.0084 MDMin: 22 22:58:07 -912.352471 0.0082 MDMin: 23 22:58:08 -912.353263 0.0081 MDMin: 24 22:58:08 -912.353967 0.0095 MDMin: 25 22:58:09 -912.354321 0.0082 MDMin: 26 22:58:09 -912.354501 0.0071 MDMin: 27 22:58:10 -912.354744 0.0069 MDMin: 28 22:58:11 -912.355035 0.0067 MDMin: 29 22:58:11 -912.355378 0.0065 MDMin: 30 22:58:12 -912.355760 0.0063 MDMin: 31 22:58:12 -912.356185 0.0060 MDMin: 32 22:58:13 -912.356637 0.0058 MDMin: 33 22:58:14 -912.357122 0.0056 MDMin: 34 22:58:14 -912.357618 0.0056 MDMin: 35 22:58:15 -912.358098 0.0059 MDMin: 36 22:58:15 -912.358403 0.0083 MDMin: 37 22:58:16 -912.358470 0.0054 MDMin: 38 22:58:17 -912.358585 0.0046 MDMin: 39 22:58:17 -912.358727 0.0045 MDMin: 40 22:58:18 -912.358896 0.0044 MDMin: 41 22:58:19 -912.359094 0.0043 MDMin: 42 22:58:19 -912.359312 0.0042 MDMin: 43 22:58:20 -912.359555 0.0041 MDMin: 44 22:58:20 -912.359814 0.0039 MDMin: 45 22:58:21 -912.360088 0.0038 MDMin: 46 22:58:21 -912.360378 0.0037 MDMin: 47 22:58:21 -912.360665 0.0038 MDMin: 48 22:58:22 -912.360923 0.0057 MDMin: 49 22:58:23 -912.361026 0.0041 MDMin: 50 22:58:23 -912.361075 0.0033 MDMin: 51 22:58:24 -912.361144 0.0033 MDMin: 52 22:58:25 -912.361227 0.0032 MDMin: 53 22:58:25 -912.361325 0.0032 MDMin: 54 22:58:26 -912.361438 0.0031 MDMin: 55 22:58:26 -912.361562 0.0030 MDMin: 56 22:58:27 -912.361697 0.0029 MDMin: 57 22:58:27 -912.361845 0.0029 MDMin: 58 22:58:28 -912.361997 0.0028 MDMin: 59 22:58:29 -912.362153 0.0028 MDMin: 60 22:58:29 -912.362299 0.0037 MDMin: 61 22:58:29 -912.362363 0.0033 MDMin: 62 22:58:30 -912.362386 0.0026 MDMin: 63 22:58:31 -912.362420 0.0025 MDMin: 64 22:58:31 -912.362462 0.0024 MDMin: 65 22:58:32 -912.362515 0.0024 MDMin: 66 22:58:33 -912.362575 0.0024 MDMin: 67 22:58:33 -912.362642 0.0023 MDMin: 68 22:58:34 -912.362718 0.0022 MDMin: 69 22:58:34 -912.362797 0.0022 MDMin: 70 22:58:35 -912.362881 0.0021 MDMin: 71 22:58:35 -912.362971 0.0022 MDMin: 72 22:58:36 -912.363059 0.0023 MDMin: 73 22:58:37 -912.363131 0.0052 MDMin: 74 22:58:37 -912.363154 0.0019 MDMin: 75 22:58:38 -912.363179 0.0018 MDMin: 76 22:58:38 -912.363208 0.0018 MDMin: 77 22:58:39 -912.363241 0.0018 MDMin: 78 22:58:39 -912.363280 0.0019 MDMin: 79 22:58:40 -912.363321 0.0017 MDMin: 80 22:58:40 -912.363365 0.0017 MDMin: 81 22:58:41 -912.363413 0.0016 MDMin: 82 22:58:42 -912.363458 0.0018 MDMin: 83 22:58:42 -912.363493 0.0025 MDMin: 84 22:58:43 -912.363505 0.0016 MDMin: 85 22:58:43 -912.363521 0.0017 MDMin: 86 22:58:44 -912.363539 0.0016 MDMin: 87 22:58:44 -912.363561 0.0015 MDMin: 88 22:58:45 -912.363585 0.0015 MDMin: 89 22:58:46 -912.363612 0.0015 MDMin: 90 22:58:46 -912.363641 0.0014 MDMin: 91 22:58:47 -912.363670 0.0014 MDMin: 92 22:58:47 -912.363702 0.0014 MDMin: 93 22:58:48 -912.363730 0.0020 MDMin: 94 22:58:49 -912.363752 0.0022 MDMin: 95 22:58:49 -912.363762 0.0013 MDMin: 96 22:58:50 -912.363772 0.0013 MDMin: 97 22:58:50 -912.363783 0.0013 MDMin: 98 22:58:51 -912.363796 0.0012 MDMin: 99 22:58:52 -912.363811 0.0012 MDMin: 100 22:58:52 -912.363826 0.0012 MDMin: 101 22:58:53 -912.363845 0.0012 MDMin: 102 22:58:53 -912.363862 0.0012 MDMin: 103 22:58:54 -912.363880 0.0011 MDMin: 104 22:58:54 -912.363897 0.0013 MDMin: 105 22:58:55 -912.363909 0.0014 MDMin: 106 22:58:56 -912.363915 0.0011 MDMin: 107 22:58:56 -912.363921 0.0011 MDMin: 108 22:58:57 -912.363928 0.0010 MDMin: 109 22:58:57 -912.363936 0.0010 MDMin: 110 22:58:58 -912.363945 0.0010 MDMin: 111 22:58:58 -912.363954 0.0010 MDMin: 112 22:58:59 -912.363965 0.0010 Optimization terminated successfully. Current function value: 912.361791 Iterations: 15 Function evaluations: 30 Formation Energy: 1.61054080755 Migration Energy: 0.297336450518 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:59:10 -1578.601818 0.9280 MDMin: 1 22:59:10 -1578.674077 0.8499 MDMin: 2 22:59:11 -1578.846229 0.6402 MDMin: 3 22:59:12 -1579.021782 0.3712 MDMin: 4 22:59:13 -1579.139825 0.1486 MDMin: 5 22:59:14 -1579.205425 0.0736 MDMin: 6 22:59:15 -1579.239250 0.0356 MDMin: 7 22:59:16 -1579.250912 0.0477 MDMin: 8 22:59:17 -1579.256822 0.0227 MDMin: 9 22:59:18 -1579.259128 0.0190 MDMin: 10 22:59:19 -1579.261364 0.0170 MDMin: 11 22:59:20 -1579.263577 0.0151 MDMin: 12 22:59:20 -1579.265709 0.0132 MDMin: 13 22:59:21 -1579.267688 0.0114 MDMin: 14 22:59:22 -1579.269217 0.0142 MDMin: 15 22:59:23 -1579.270165 0.0169 MDMin: 16 22:59:24 -1579.270598 0.0101 MDMin: 17 22:59:25 -1579.271016 0.0096 MDMin: 18 22:59:26 -1579.271503 0.0094 MDMin: 19 22:59:26 -1579.272060 0.0091 MDMin: 20 22:59:27 -1579.272668 0.0088 MDMin: 21 22:59:28 -1579.273328 0.0084 MDMin: 22 22:59:29 -1579.274023 0.0081 MDMin: 23 22:59:30 -1579.274735 0.0081 MDMin: 24 22:59:31 -1579.275388 0.0085 MDMin: 25 22:59:32 -1579.275719 0.0082 MDMin: 26 22:59:33 -1579.275832 0.0072 MDMin: 27 22:59:34 -1579.276005 0.0067 MDMin: 28 22:59:34 -1579.276224 0.0065 MDMin: 29 22:59:35 -1579.276482 0.0064 MDMin: 30 22:59:36 -1579.276783 0.0061 MDMin: 31 22:59:37 -1579.277113 0.0059 MDMin: 32 22:59:38 -1579.277480 0.0057 MDMin: 33 22:59:39 -1579.277867 0.0054 MDMin: 34 22:59:40 -1579.278277 0.0052 MDMin: 35 22:59:41 -1579.278691 0.0052 MDMin: 36 22:59:41 -1579.279014 0.0067 MDMin: 37 22:59:42 -1579.279109 0.0045 MDMin: 38 22:59:43 -1579.279236 0.0044 MDMin: 39 22:59:44 -1579.279389 0.0043 MDMin: 40 22:59:44 -1579.279564 0.0041 MDMin: 41 22:59:45 -1579.279766 0.0040 MDMin: 42 22:59:46 -1579.279986 0.0038 MDMin: 43 22:59:47 -1579.280225 0.0037 MDMin: 44 22:59:48 -1579.280482 0.0035 MDMin: 45 22:59:48 -1579.280744 0.0035 MDMin: 46 22:59:49 -1579.281001 0.0036 MDMin: 47 22:59:50 -1579.281149 0.0043 MDMin: 48 22:59:51 -1579.281188 0.0033 MDMin: 49 22:59:52 -1579.281253 0.0030 MDMin: 50 22:59:53 -1579.281334 0.0030 MDMin: 51 22:59:54 -1579.281433 0.0029 MDMin: 52 22:59:54 -1579.281548 0.0028 MDMin: 53 22:59:55 -1579.281676 0.0028 MDMin: 54 22:59:56 -1579.281821 0.0027 MDMin: 55 22:59:57 -1579.281976 0.0027 MDMin: 56 22:59:58 -1579.282141 0.0026 MDMin: 57 22:59:59 -1579.282319 0.0025 MDMin: 58 22:59:59 -1579.282496 0.0025 MDMin: 59 23:00:01 -1579.282645 0.0030 MDMin: 60 23:00:02 -1579.282695 0.0024 MDMin: 61 23:00:03 -1579.282743 0.0023 MDMin: 62 23:00:04 -1579.282803 0.0023 MDMin: 63 23:00:05 -1579.282871 0.0023 MDMin: 64 23:00:06 -1579.282950 0.0022 MDMin: 65 23:00:07 -1579.283038 0.0022 MDMin: 66 23:00:08 -1579.283134 0.0021 MDMin: 67 23:00:09 -1579.283237 0.0021 MDMin: 68 23:00:10 -1579.283345 0.0021 MDMin: 69 23:00:11 -1579.283440 0.0023 MDMin: 70 23:00:12 -1579.283490 0.0021 MDMin: 71 23:00:13 -1579.283517 0.0020 MDMin: 72 23:00:14 -1579.283553 0.0019 MDMin: 73 23:00:15 -1579.283596 0.0019 MDMin: 74 23:00:16 -1579.283645 0.0019 MDMin: 75 23:00:17 -1579.283704 0.0019 MDMin: 76 23:00:18 -1579.283767 0.0018 MDMin: 77 23:00:18 -1579.283836 0.0018 MDMin: 78 23:00:19 -1579.283912 0.0018 MDMin: 79 23:00:20 -1579.283991 0.0017 MDMin: 80 23:00:21 -1579.284073 0.0017 MDMin: 81 23:00:22 -1579.284152 0.0020 MDMin: 82 23:00:22 -1579.284190 0.0019 MDMin: 83 23:00:23 -1579.284200 0.0017 MDMin: 84 23:00:24 -1579.284217 0.0016 MDMin: 85 23:00:25 -1579.284240 0.0016 MDMin: 86 23:00:26 -1579.284266 0.0016 MDMin: 87 23:00:27 -1579.284299 0.0016 MDMin: 88 23:00:28 -1579.284335 0.0015 MDMin: 89 23:00:29 -1579.284376 0.0015 MDMin: 90 23:00:30 -1579.284421 0.0015 MDMin: 91 23:00:31 -1579.284468 0.0014 MDMin: 92 23:00:32 -1579.284519 0.0015 MDMin: 93 23:00:33 -1579.284570 0.0014 MDMin: 94 23:00:34 -1579.284615 0.0019 MDMin: 95 23:00:35 -1579.284646 0.0016 MDMin: 96 23:00:36 -1579.284656 0.0013 MDMin: 97 23:00:37 -1579.284670 0.0013 MDMin: 98 23:00:38 -1579.284687 0.0015 MDMin: 99 23:00:39 -1579.284706 0.0014 MDMin: 100 23:00:39 -1579.284729 0.0015 MDMin: 101 23:00:40 -1579.284755 0.0013 MDMin: 102 23:00:41 -1579.284782 0.0013 MDMin: 103 23:00:42 -1579.284813 0.0014 MDMin: 104 23:00:43 -1579.284845 0.0012 MDMin: 105 23:00:44 -1579.284877 0.0013 MDMin: 106 23:00:45 -1579.284906 0.0014 MDMin: 107 23:00:46 -1579.284920 0.0013 MDMin: 108 23:00:47 -1579.284928 0.0011 MDMin: 109 23:00:48 -1579.284940 0.0011 MDMin: 110 23:00:49 -1579.284953 0.0011 MDMin: 111 23:00:50 -1579.284968 0.0011 MDMin: 112 23:00:51 -1579.284986 0.0011 MDMin: 113 23:00:52 -1579.285004 0.0011 MDMin: 114 23:00:53 -1579.285025 0.0011 MDMin: 115 23:00:54 -1579.285047 0.0011 MDMin: 116 23:00:55 -1579.285069 0.0011 MDMin: 117 23:00:56 -1579.285092 0.0012 MDMin: 118 23:00:57 -1579.285107 0.0017 MDMin: 119 23:00:58 -1579.285117 0.0010 MDMin: 120 23:00:59 -1579.285124 0.0010 MDMin: 121 23:01:00 -1579.285134 0.0010 MDMin: 122 23:01:01 -1579.285144 0.0010 MDMin: 123 23:01:02 -1579.285156 0.0010 Optimization terminated successfully. Current function value: 1579.282978 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6101527475 Migration Energy: 0.298700079679 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.29500808989888583, 1.611779843591023] [5, 0.2973364505181735, 1.6105408075474088] [6, 0.2987000796790653, 1.6101527475045714] [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: [0.29500808989888583, 0.2973364505181735] Fitting Results: (array([ 0.29977932, -0.30535877]), 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: [0.2973364505181735, 0.2987000796790653] Fitting Results: (array([ 0.3005732 , -0.40459327]), 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: [0.29500808989888583, 0.2973364505181735, 0.2987000796790653] Fitting Results: (array([ 0.30012848, -0.3305939 ]), array([3.41583974e-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: [1.611779843591023, 1.6105408075474088] Fitting Results: (array([1.60924084, 0.16249653]), 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: [1.6105408075474088, 1.6101527475045714] Fitting Results: (array([1.6096197 , 0.11513869]), 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: [1.611779843591023, 1.6105408075474088, 1.6101527475045714] Fitting Results: (array([1.60940746, 0.15045353]), array([7.77957439e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.30057319665831234, 0.0004652426952876426] Vacancy Formation Energy: [1.6096196979951798, 0.0002332028653119495] FIRE Uncertainty: 9.66437064562e-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" 0.30057319665831234 "source-unit" "eV" "source-std-uncert-value" 0.0004652426952876426 } "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" 5.57215134054 "source-unit" "angstrom" } "host-b" { "source-value" 5.57215134054 "source-unit" "angstrom" } "host-c" { "source-value" 5.57215134054 "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" 1.6096196979951798 "source-unit" "eV" "source-std-uncert-value" 0.0002332028653119495 } "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" 5.57215134054 "source-unit" "angstrom" } "host-b" { "source-value" 5.57215134054 "source-unit" "angstrom" } "host-c" { "source-value" 5.57215134054 "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" -7.3288149765825885 "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" 5.57215134054 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.57215134054 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.57215134054 "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" ] } } ]