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: Mg EAM_Dynamo_Mendelev_Asta_AlMg__MO_658278549784_004 hcp [3.12678336307, 5.39395424917] 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 23:51:25 -376.353310 0.8009 MDMin: 1 23:51:25 -376.405169 0.7155 MDMin: 2 23:51:25 -376.521384 0.4905 MDMin: 3 23:51:25 -376.624217 0.2234 MDMin: 4 23:51:26 -376.682944 0.0752 MDMin: 5 23:51:26 -376.712058 0.0563 MDMin: 6 23:51:26 -376.725964 0.0742 MDMin: 7 23:51:26 -376.729934 0.0465 MDMin: 8 23:51:26 -376.731474 0.0235 MDMin: 9 23:51:26 -376.733464 0.0221 MDMin: 10 23:51:26 -376.735732 0.0198 MDMin: 11 23:51:26 -376.738160 0.0231 MDMin: 12 23:51:26 -376.740551 0.0382 MDMin: 13 23:51:27 -376.742287 0.0844 MDMin: 14 23:51:27 -376.742630 0.0229 MDMin: 15 23:51:27 -376.743260 0.0137 MDMin: 16 23:51:27 -376.743962 0.0149 MDMin: 17 23:51:27 -376.744717 0.0164 MDMin: 18 23:51:27 -376.745467 0.0226 MDMin: 19 23:51:27 -376.746002 0.0267 MDMin: 20 23:51:27 -376.746316 0.0116 MDMin: 21 23:51:28 -376.746637 0.0091 MDMin: 22 23:51:28 -376.747010 0.0082 MDMin: 23 23:51:28 -376.747453 0.0100 MDMin: 24 23:51:28 -376.747894 0.0129 MDMin: 25 23:51:28 -376.748312 0.0232 MDMin: 26 23:51:28 -376.748533 0.0165 MDMin: 27 23:51:28 -376.748691 0.0065 MDMin: 28 23:51:29 -376.748877 0.0059 MDMin: 29 23:51:29 -376.749108 0.0058 MDMin: 30 23:51:29 -376.749379 0.0066 MDMin: 31 23:51:29 -376.749658 0.0105 MDMin: 32 23:51:29 -376.749937 0.0170 MDMin: 33 23:51:29 -376.750074 0.0165 MDMin: 34 23:51:29 -376.750148 0.0045 MDMin: 35 23:51:29 -376.750256 0.0046 MDMin: 36 23:51:29 -376.750381 0.0044 MDMin: 37 23:51:30 -376.750549 0.0043 MDMin: 38 23:51:30 -376.750719 0.0042 MDMin: 39 23:51:30 -376.750927 0.0052 MDMin: 40 23:51:30 -376.751120 0.0124 MDMin: 41 23:51:30 -376.751269 0.0229 MDMin: 42 23:51:30 -376.751305 0.0065 MDMin: 43 23:51:30 -376.751368 0.0036 MDMin: 44 23:51:31 -376.751442 0.0035 MDMin: 45 23:51:31 -376.751537 0.0034 MDMin: 46 23:51:31 -376.751634 0.0045 MDMin: 47 23:51:31 -376.751747 0.0082 MDMin: 48 23:51:31 -376.751831 0.0116 MDMin: 49 23:51:31 -376.751878 0.0049 MDMin: 50 23:51:31 -376.751921 0.0030 MDMin: 51 23:51:32 -376.751977 0.0027 MDMin: 52 23:51:32 -376.752045 0.0033 MDMin: 53 23:51:32 -376.752117 0.0053 MDMin: 54 23:51:32 -376.752196 0.0098 MDMin: 55 23:51:32 -376.752247 0.0111 MDMin: 56 23:51:32 -376.752279 0.0030 MDMin: 57 23:51:33 -376.752314 0.0025 MDMin: 58 23:51:33 -376.752361 0.0023 MDMin: 59 23:51:33 -376.752418 0.0026 MDMin: 60 23:51:33 -376.752478 0.0041 MDMin: 61 23:51:33 -376.752544 0.0083 MDMin: 62 23:51:33 -376.752587 0.0101 MDMin: 63 23:51:33 -376.752611 0.0021 MDMin: 64 23:51:34 -376.752637 0.0020 MDMin: 65 23:51:34 -376.752676 0.0018 MDMin: 66 23:51:34 -376.752719 0.0021 MDMin: 67 23:51:34 -376.752772 0.0022 MDMin: 68 23:51:34 -376.752829 0.0043 MDMin: 69 23:51:34 -376.752878 0.0088 MDMin: 70 23:51:34 -376.752905 0.0052 MDMin: 71 23:51:35 -376.752923 0.0016 MDMin: 72 23:51:35 -376.752946 0.0019 MDMin: 73 23:51:35 -376.752975 0.0017 MDMin: 74 23:51:35 -376.753012 0.0019 MDMin: 75 23:51:35 -376.753049 0.0018 MDMin: 76 23:51:35 -376.753096 0.0033 MDMin: 77 23:51:35 -376.753136 0.0072 MDMin: 78 23:51:35 -376.753162 0.0071 MDMin: 79 23:51:36 -376.753173 0.0017 MDMin: 80 23:51:36 -376.753189 0.0015 MDMin: 81 23:51:36 -376.753211 0.0016 MDMin: 82 23:51:36 -376.753235 0.0015 MDMin: 83 23:51:36 -376.753267 0.0012 MDMin: 84 23:51:36 -376.753298 0.0015 MDMin: 85 23:51:36 -376.753334 0.0031 MDMin: 86 23:51:37 -376.753367 0.0067 MDMin: 87 23:51:37 -376.753380 0.0027 MDMin: 88 23:51:37 -376.753391 0.0012 MDMin: 89 23:51:37 -376.753404 0.0015 MDMin: 90 23:51:37 -376.753421 0.0013 MDMin: 91 23:51:37 -376.753442 0.0015 MDMin: 92 23:51:38 -376.753463 0.0017 MDMin: 93 23:51:38 -376.753487 0.0038 MDMin: 94 23:51:38 -376.753500 0.0049 MDMin: 95 23:51:38 -376.753507 0.0011 MDMin: 96 23:51:38 -376.753516 0.0014 MDMin: 97 23:51:38 -376.753528 0.0012 MDMin: 98 23:51:38 -376.753543 0.0014 MDMin: 99 23:51:38 -376.753558 0.0014 MDMin: 100 23:51:39 -376.753579 0.0012 MDMin: 101 23:51:39 -376.753595 0.0022 MDMin: 102 23:51:39 -376.753611 0.0039 MDMin: 103 23:51:39 -376.753618 0.0012 MDMin: 104 23:51:39 -376.753624 0.0011 MDMin: 105 23:51:39 -376.753635 0.0010 Optimization terminated successfully. Current function value: 376.749864 Iterations: 15 Function evaluations: 30 Formation Energy: 0.854076475251 Migration Energy: 0.612436709104 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:51:42 -652.800083 0.8017 MDMin: 1 23:51:42 -652.852037 0.7161 MDMin: 2 23:51:43 -652.968401 0.4911 MDMin: 3 23:51:43 -653.071078 0.2230 MDMin: 4 23:51:43 -653.129029 0.0750 MDMin: 5 23:51:43 -653.156780 0.0557 MDMin: 6 23:51:43 -653.168758 0.0745 MDMin: 7 23:51:44 -653.172457 0.0279 MDMin: 8 23:51:44 -653.174659 0.0249 MDMin: 9 23:51:44 -653.177003 0.0237 MDMin: 10 23:51:44 -653.179404 0.0318 MDMin: 11 23:51:44 -653.181441 0.0693 MDMin: 12 23:51:45 -653.182383 0.0486 MDMin: 13 23:51:45 -653.182885 0.0141 MDMin: 14 23:51:45 -653.183619 0.0134 MDMin: 15 23:51:45 -653.184528 0.0124 MDMin: 16 23:51:45 -653.185579 0.0115 MDMin: 17 23:51:45 -653.186706 0.0104 MDMin: 18 23:51:46 -653.187844 0.0177 MDMin: 19 23:51:46 -653.188804 0.0502 MDMin: 20 23:51:46 -653.189098 0.0190 MDMin: 21 23:51:46 -653.189302 0.0081 MDMin: 22 23:51:46 -653.189585 0.0076 MDMin: 23 23:51:47 -653.189941 0.0074 MDMin: 24 23:51:47 -653.190357 0.0068 MDMin: 25 23:51:47 -653.190812 0.0070 MDMin: 26 23:51:47 -653.191287 0.0113 MDMin: 27 23:51:48 -653.191675 0.0241 MDMin: 28 23:51:48 -653.191800 0.0052 MDMin: 29 23:51:48 -653.191936 0.0052 MDMin: 30 23:51:48 -653.192100 0.0048 MDMin: 31 23:51:48 -653.192307 0.0049 MDMin: 32 23:51:49 -653.192528 0.0051 MDMin: 33 23:51:49 -653.192765 0.0100 MDMin: 34 23:51:49 -653.192926 0.0142 MDMin: 35 23:51:49 -653.192985 0.0039 MDMin: 36 23:51:49 -653.193075 0.0038 MDMin: 37 23:51:50 -653.193183 0.0037 MDMin: 38 23:51:50 -653.193322 0.0036 MDMin: 39 23:51:50 -653.193469 0.0034 MDMin: 40 23:51:50 -653.193637 0.0062 MDMin: 41 23:51:50 -653.193764 0.0116 MDMin: 42 23:51:51 -653.193814 0.0030 MDMin: 43 23:51:51 -653.193873 0.0029 MDMin: 44 23:51:51 -653.193943 0.0029 MDMin: 45 23:51:52 -653.194031 0.0028 MDMin: 46 23:51:52 -653.194133 0.0028 MDMin: 47 23:51:52 -653.194239 0.0045 MDMin: 48 23:51:52 -653.194346 0.0091 MDMin: 49 23:51:52 -653.194398 0.0076 MDMin: 50 23:51:53 -653.194428 0.0023 MDMin: 51 23:51:53 -653.194468 0.0024 MDMin: 52 23:51:53 -653.194520 0.0023 MDMin: 53 23:51:53 -653.194585 0.0023 MDMin: 54 23:51:53 -653.194655 0.0023 MDMin: 55 23:51:54 -653.194739 0.0026 MDMin: 56 23:51:54 -653.194818 0.0041 MDMin: 57 23:51:54 -653.194893 0.0103 MDMin: 58 23:51:54 -653.194927 0.0032 MDMin: 59 23:51:54 -653.194950 0.0020 MDMin: 60 23:51:55 -653.194979 0.0017 MDMin: 61 23:51:55 -653.195018 0.0019 MDMin: 62 23:51:55 -653.195060 0.0018 MDMin: 63 23:51:55 -653.195113 0.0021 MDMin: 64 23:51:55 -653.195161 0.0044 MDMin: 65 23:51:55 -653.195201 0.0057 MDMin: 66 23:51:56 -653.195217 0.0017 MDMin: 67 23:51:56 -653.195237 0.0016 MDMin: 68 23:51:56 -653.195267 0.0017 MDMin: 69 23:51:56 -653.195299 0.0016 MDMin: 70 23:51:56 -653.195341 0.0017 MDMin: 71 23:51:57 -653.195380 0.0040 MDMin: 72 23:51:57 -653.195417 0.0072 MDMin: 73 23:51:57 -653.195431 0.0012 MDMin: 74 23:51:57 -653.195447 0.0016 MDMin: 75 23:51:57 -653.195468 0.0014 MDMin: 76 23:51:57 -653.195495 0.0015 MDMin: 77 23:51:58 -653.195524 0.0015 MDMin: 78 23:51:58 -653.195560 0.0020 MDMin: 79 23:51:58 -653.195589 0.0041 MDMin: 80 23:51:58 -653.195609 0.0032 MDMin: 81 23:51:58 -653.195621 0.0011 MDMin: 82 23:51:59 -653.195636 0.0014 MDMin: 83 23:51:59 -653.195655 0.0013 MDMin: 84 23:51:59 -653.195679 0.0014 MDMin: 85 23:51:59 -653.195704 0.0016 MDMin: 86 23:51:59 -653.195735 0.0021 MDMin: 87 23:51:59 -653.195760 0.0032 MDMin: 88 23:52:00 -653.195780 0.0028 MDMin: 89 23:52:00 -653.195790 0.0010 MDMin: 90 23:52:00 -653.195802 0.0013 MDMin: 91 23:52:00 -653.195817 0.0011 MDMin: 92 23:52:00 -653.195836 0.0013 MDMin: 93 23:52:01 -653.195856 0.0020 MDMin: 94 23:52:01 -653.195878 0.0040 MDMin: 95 23:52:01 -653.195890 0.0039 MDMin: 96 23:52:01 -653.195897 0.0010 MDMin: 97 23:52:01 -653.195908 0.0012 MDMin: 98 23:52:02 -653.195919 0.0011 MDMin: 99 23:52:02 -653.195936 0.0012 MDMin: 100 23:52:02 -653.195952 0.0014 MDMin: 101 23:52:02 -653.195973 0.0019 MDMin: 102 23:52:02 -653.195989 0.0029 MDMin: 103 23:52:02 -653.196002 0.0026 MDMin: 104 23:52:03 -653.196009 0.0009 Optimization terminated successfully. Current function value: 653.192306 Iterations: 15 Function evaluations: 30 Formation Energy: 0.853916087512 Migration Energy: 0.61746672755 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 23:52:06 -1038.611140 0.8018 MDMin: 1 23:52:07 -1038.663078 0.7159 MDMin: 2 23:52:07 -1038.779382 0.4910 MDMin: 3 23:52:07 -1038.882060 0.2232 MDMin: 4 23:52:08 -1038.939820 0.0750 MDMin: 5 23:52:08 -1038.967056 0.0555 MDMin: 6 23:52:08 -1038.978496 0.0763 MDMin: 7 23:52:09 -1038.981859 0.0262 MDMin: 8 23:52:09 -1038.984116 0.0241 MDMin: 9 23:52:09 -1038.986444 0.0242 MDMin: 10 23:52:09 -1038.988788 0.0353 MDMin: 11 23:52:10 -1038.990566 0.0760 MDMin: 12 23:52:10 -1038.991254 0.0242 MDMin: 13 23:52:11 -1038.991915 0.0141 MDMin: 14 23:52:11 -1038.992717 0.0128 MDMin: 15 23:52:11 -1038.993679 0.0125 MDMin: 16 23:52:12 -1038.994688 0.0171 MDMin: 17 23:52:12 -1038.995649 0.0285 MDMin: 18 23:52:12 -1038.996195 0.0305 MDMin: 19 23:52:13 -1038.996456 0.0090 MDMin: 20 23:52:13 -1038.996815 0.0086 MDMin: 21 23:52:13 -1038.997279 0.0082 MDMin: 22 23:52:14 -1038.997816 0.0077 MDMin: 23 23:52:14 -1038.998408 0.0074 MDMin: 24 23:52:14 -1038.999032 0.0087 MDMin: 25 23:52:15 -1038.999624 0.0278 MDMin: 26 23:52:15 -1038.999948 0.0417 MDMin: 27 23:52:15 -1038.999977 0.0312 MDMin: 28 23:52:16 -1039.000063 0.0072 MDMin: 29 23:52:16 -1039.000217 0.0058 MDMin: 30 23:52:16 -1039.000408 0.0052 MDMin: 31 23:52:17 -1039.000637 0.0056 MDMin: 32 23:52:17 -1039.000886 0.0081 MDMin: 33 23:52:17 -1039.001134 0.0167 MDMin: 34 23:52:18 -1039.001293 0.0178 MDMin: 35 23:52:18 -1039.001370 0.0043 MDMin: 36 23:52:18 -1039.001468 0.0041 MDMin: 37 23:52:19 -1039.001603 0.0040 MDMin: 38 23:52:19 -1039.001756 0.0038 MDMin: 39 23:52:19 -1039.001937 0.0037 MDMin: 40 23:52:20 -1039.002128 0.0035 MDMin: 41 23:52:20 -1039.002323 0.0083 MDMin: 42 23:52:20 -1039.002451 0.0166 MDMin: 43 23:52:21 -1039.002476 0.0081 MDMin: 44 23:52:21 -1039.002524 0.0030 MDMin: 45 23:52:21 -1039.002584 0.0028 MDMin: 46 23:52:22 -1039.002660 0.0028 MDMin: 47 23:52:22 -1039.002751 0.0028 MDMin: 48 23:52:22 -1039.002851 0.0040 MDMin: 49 23:52:23 -1039.002952 0.0085 MDMin: 50 23:52:23 -1039.003017 0.0092 MDMin: 51 23:52:23 -1039.003048 0.0023 MDMin: 52 23:52:24 -1039.003088 0.0023 MDMin: 53 23:52:24 -1039.003145 0.0022 MDMin: 54 23:52:24 -1039.003210 0.0022 MDMin: 55 23:52:25 -1039.003288 0.0022 MDMin: 56 23:52:25 -1039.003371 0.0025 MDMin: 57 23:52:25 -1039.003459 0.0058 MDMin: 58 23:52:26 -1039.003523 0.0125 MDMin: 59 23:52:26 -1039.003544 0.0033 MDMin: 60 23:52:26 -1039.003574 0.0019 MDMin: 61 23:52:27 -1039.003607 0.0018 MDMin: 62 23:52:27 -1039.003650 0.0019 MDMin: 63 23:52:27 -1039.003694 0.0029 MDMin: 64 23:52:27 -1039.003742 0.0051 MDMin: 65 23:52:28 -1039.003775 0.0052 MDMin: 66 23:52:28 -1039.003798 0.0019 MDMin: 67 23:52:28 -1039.003821 0.0016 MDMin: 68 23:52:29 -1039.003851 0.0015 MDMin: 69 23:52:29 -1039.003886 0.0017 MDMin: 70 23:52:29 -1039.003925 0.0028 MDMin: 71 23:52:30 -1039.003963 0.0049 MDMin: 72 23:52:30 -1039.003988 0.0043 MDMin: 73 23:52:30 -1039.004005 0.0014 MDMin: 74 23:52:31 -1039.004024 0.0014 MDMin: 75 23:52:31 -1039.004050 0.0014 MDMin: 76 23:52:31 -1039.004078 0.0015 MDMin: 77 23:52:32 -1039.004112 0.0025 MDMin: 78 23:52:32 -1039.004143 0.0045 MDMin: 79 23:52:32 -1039.004166 0.0041 MDMin: 80 23:52:33 -1039.004178 0.0014 MDMin: 81 23:52:33 -1039.004195 0.0013 MDMin: 82 23:52:33 -1039.004215 0.0014 MDMin: 83 23:52:34 -1039.004240 0.0013 MDMin: 84 23:52:34 -1039.004268 0.0019 MDMin: 85 23:52:34 -1039.004295 0.0035 MDMin: 86 23:52:35 -1039.004318 0.0046 MDMin: 87 23:52:35 -1039.004329 0.0012 MDMin: 88 23:52:35 -1039.004343 0.0012 MDMin: 89 23:52:36 -1039.004359 0.0012 MDMin: 90 23:52:36 -1039.004380 0.0013 MDMin: 91 23:52:36 -1039.004402 0.0015 MDMin: 92 23:52:37 -1039.004427 0.0026 MDMin: 93 23:52:37 -1039.004447 0.0040 MDMin: 94 23:52:37 -1039.004461 0.0022 MDMin: 95 23:52:38 -1039.004471 0.0012 MDMin: 96 23:52:38 -1039.004484 0.0011 MDMin: 97 23:52:38 -1039.004500 0.0012 MDMin: 98 23:52:39 -1039.004518 0.0013 MDMin: 99 23:52:39 -1039.004537 0.0022 MDMin: 100 23:52:39 -1039.004554 0.0034 MDMin: 101 23:52:40 -1039.004566 0.0022 MDMin: 102 23:52:40 -1039.004574 0.0011 MDMin: 103 23:52:40 -1039.004585 0.0010 MDMin: 104 23:52:41 -1039.004597 0.0011 MDMin: 105 23:52:41 -1039.004612 0.0015 MDMin: 106 23:52:41 -1039.004627 0.0024 MDMin: 107 23:52:42 -1039.004640 0.0031 MDMin: 108 23:52:42 -1039.004650 0.0019 MDMin: 109 23:52:42 -1039.004657 0.0010 MDMin: 110 23:52:43 -1039.004667 0.0010 MDMin: 111 23:52:43 -1039.004678 0.0011 MDMin: 112 23:52:44 -1039.004692 0.0014 MDMin: 113 23:52:44 -1039.004704 0.0021 MDMin: 114 23:52:44 -1039.004716 0.0025 MDMin: 115 23:52:45 -1039.004723 0.0016 MDMin: 116 23:52:45 -1039.004732 0.0010 Optimization terminated successfully. Current function value: 1039.001055 Iterations: 15 Function evaluations: 30 Formation Energy: 0.853815442714 Migration Energy: 0.619902369255 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6124367091044292, 0.8540764752506789] [6, 0.6174667275500951, 0.8539160875122889] [7, 0.6199023692547598, 0.8538154427139943] [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: [0.6124367091044292, 0.6174667275500951] Fitting Results: (array([ 0.62437609, -1.49242306]), 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: [0.6174667275500951, 0.6199023692547598] Fitting Results: (array([ 0.62404488, -1.42088049]), 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: [0.6124367091044292, 0.6174667275500951, 0.6199023692547598] Fitting Results: (array([ 0.62422761, -1.47165683]), array([4.25506034e-09]), 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: [0.8540764752506789, 0.8539160875122889] Fitting Results: (array([0.85369577, 0.04758757]), 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: [0.8539160875122889, 0.8538154427139943] Fitting Results: (array([0.85364427, 0.05871316]), 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: [0.8540764752506789, 0.8539160875122889, 0.8538154427139943] Fitting Results: (array([0.85367268, 0.05081693]), array([1.02901829e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.624044877980804, 0.00018294371337244776] Vacancy Formation Energy: [0.853644267309021, 2.9088714186581988e-05] FIRE Uncertainty: 6.21626384145e-06 [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" 0.624044877980804 "source-unit" "eV" "source-std-uncert-value" 0.00018294371337244776 } "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" [ "hcp" ] } "host-a" { "source-value" 3.12678336307 "source-unit" "angstrom" } "host-b" { "source-value" 3.12678336307 "source-unit" "angstrom" } "host-c" { "source-value" 5.39395424917 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } { "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" 0.853644267309021 "source-unit" "eV" "source-std-uncert-value" 2.9088714186581988e-05 } "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" [ "hcp" ] } "host-a" { "source-value" 3.12678336307 "source-unit" "angstrom" } "host-b" { "source-value" 3.12678336307 "source-unit" "angstrom" } "host-c" { "source-value" 5.39395424917 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.0378825480541938 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.12678336307 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.12678336307 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.39395424917 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } ]