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: Y MEAM_LAMMPS_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_002 hcp [3.615003998950123, 5.903276810365666] 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 11:32:37 -1084.654679 2.3070 MDMin: 1 11:32:38 -1085.071470 1.6414 MDMin: 2 11:32:39 -1085.559728 0.3487 MDMin: 3 11:32:39 -1085.694722 0.3492 MDMin: 4 11:32:40 -1085.735019 0.1691 MDMin: 5 11:32:41 -1085.752111 0.1383 MDMin: 6 11:32:42 -1085.766852 0.1199 MDMin: 7 11:32:42 -1085.775986 0.1182 MDMin: 8 11:32:43 -1085.779140 0.0945 MDMin: 9 11:32:44 -1085.784741 0.0773 MDMin: 10 11:32:45 -1085.787805 0.0672 MDMin: 11 11:32:45 -1085.790069 0.0594 MDMin: 12 11:32:45 -1085.791747 0.0695 MDMin: 13 11:32:46 -1085.793244 0.0982 MDMin: 14 11:32:46 -1085.794487 0.1012 MDMin: 15 11:32:47 -1085.795326 0.0880 MDMin: 16 11:32:47 -1085.796017 0.0897 MDMin: 17 11:32:47 -1085.796569 0.0881 MDMin: 18 11:32:48 -1085.797001 0.0755 MDMin: 19 11:32:48 -1085.797404 0.0716 MDMin: 20 11:32:48 -1085.797791 0.0712 MDMin: 21 11:32:48 -1085.798115 0.0652 MDMin: 22 11:32:49 -1085.798379 0.0533 MDMin: 23 11:32:49 -1085.798621 0.0473 MDMin: 24 11:32:50 -1085.798880 0.0518 MDMin: 25 11:32:51 -1085.799103 0.0485 MDMin: 26 11:32:51 -1085.799284 0.0354 MDMin: 27 11:32:51 -1085.799462 0.0288 MDMin: 28 11:32:52 -1085.799647 0.0325 MDMin: 29 11:32:52 -1085.799804 0.0327 MDMin: 30 11:32:53 -1085.799935 0.0245 MDMin: 31 11:32:53 -1085.800065 0.0206 MDMin: 32 11:32:54 -1085.800201 0.0233 MDMin: 33 11:32:54 -1085.800326 0.0239 MDMin: 34 11:32:54 -1085.800424 0.0177 MDMin: 35 11:32:54 -1085.800520 0.0140 MDMin: 36 11:32:55 -1085.800625 0.0162 MDMin: 37 11:32:55 -1085.800725 0.0174 MDMin: 38 11:32:55 -1085.800801 0.0136 MDMin: 39 11:32:55 -1085.800873 0.0104 MDMin: 40 11:32:56 -1085.800954 0.0114 MDMin: 41 11:32:56 -1085.801033 0.0140 MDMin: 42 11:32:57 -1085.801094 0.0110 MDMin: 43 11:32:57 -1085.801148 0.0085 MDMin: 44 11:32:58 -1085.801211 0.0084 MDMin: 45 11:32:58 -1085.801276 0.0116 MDMin: 46 11:32:58 -1085.801327 0.0097 MDMin: 47 11:32:58 -1085.801369 0.0071 MDMin: 48 11:32:58 -1085.801418 0.0069 MDMin: 49 11:32:59 -1085.801473 0.0096 MDMin: 50 11:32:59 -1085.801518 0.0091 MDMin: 51 11:32:59 -1085.801551 0.0062 MDMin: 52 11:32:59 -1085.801590 0.0058 MDMin: 53 11:32:59 -1085.801636 0.0079 MDMin: 54 11:32:59 -1085.801676 0.0086 MDMin: 55 11:33:00 -1085.801704 0.0058 MDMin: 56 11:33:00 -1085.801735 0.0050 MDMin: 57 11:33:00 -1085.801773 0.0065 MDMin: 58 11:33:00 -1085.801810 0.0078 MDMin: 59 11:33:00 -1085.801834 0.0060 MDMin: 60 11:33:00 -1085.801859 0.0043 MDMin: 61 11:33:00 -1085.801890 0.0052 MDMin: 62 11:33:01 -1085.801922 0.0068 MDMin: 63 11:33:01 -1085.801946 0.0065 MDMin: 64 11:33:01 -1085.801965 0.0038 MDMin: 65 11:33:01 -1085.801990 0.0041 MDMin: 66 11:33:02 -1085.802019 0.0057 MDMin: 67 11:33:02 -1085.802043 0.0070 MDMin: 68 11:33:02 -1085.802058 0.0034 MDMin: 69 11:33:02 -1085.802079 0.0033 MDMin: 70 11:33:03 -1085.802104 0.0046 MDMin: 71 11:33:03 -1085.802127 0.0071 MDMin: 72 11:33:03 -1085.802141 0.0033 MDMin: 73 11:33:04 -1085.802157 0.0029 MDMin: 74 11:33:04 -1085.802179 0.0036 MDMin: 75 11:33:04 -1085.802200 0.0063 MDMin: 76 11:33:05 -1085.802214 0.0038 MDMin: 77 11:33:05 -1085.802226 0.0026 MDMin: 78 11:33:05 -1085.802243 0.0029 MDMin: 79 11:33:05 -1085.802264 0.0051 MDMin: 80 11:33:05 -1085.802278 0.0049 MDMin: 81 11:33:06 -1085.802288 0.0023 MDMin: 82 11:33:06 -1085.802302 0.0023 MDMin: 83 11:33:06 -1085.802320 0.0040 MDMin: 84 11:33:06 -1085.802336 0.0055 MDMin: 85 11:33:06 -1085.802345 0.0023 MDMin: 86 11:33:07 -1085.802356 0.0020 MDMin: 87 11:33:07 -1085.802371 0.0031 MDMin: 88 11:33:07 -1085.802387 0.0048 MDMin: 89 11:33:07 -1085.802396 0.0031 MDMin: 90 11:33:07 -1085.802404 0.0017 MDMin: 91 11:33:07 -1085.802416 0.0021 MDMin: 92 11:33:07 -1085.802430 0.0036 MDMin: 93 11:33:07 -1085.802441 0.0045 MDMin: 94 11:33:08 -1085.802447 0.0015 MDMin: 95 11:33:08 -1085.802457 0.0016 MDMin: 96 11:33:08 -1085.802471 0.0024 MDMin: 97 11:33:09 -1085.802483 0.0051 MDMin: 98 11:33:09 -1085.802489 0.0017 MDMin: 99 11:33:09 -1085.802496 0.0015 MDMin: 100 11:33:10 -1085.802507 0.0018 MDMin: 101 11:33:10 -1085.802518 0.0038 MDMin: 102 11:33:10 -1085.802525 0.0029 MDMin: 103 11:33:11 -1085.802530 0.0012 MDMin: 104 11:33:11 -1085.802538 0.0012 MDMin: 105 11:33:11 -1085.802550 0.0023 MDMin: 106 11:33:12 -1085.802560 0.0043 MDMin: 107 11:33:12 -1085.802564 0.0014 MDMin: 108 11:33:12 -1085.802570 0.0012 MDMin: 109 11:33:13 -1085.802579 0.0016 MDMin: 110 11:33:13 -1085.802589 0.0031 MDMin: 111 11:33:13 -1085.802594 0.0026 MDMin: 112 11:33:13 -1085.802597 0.0009 Optimization terminated successfully. Current function value: 1085.791457 Iterations: 16 Function evaluations: 32 Formation Energy: 1.3887133847072164 Migration Energy: 1.3012070761731138 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:33:15 -1880.255223 2.3027 MDMin: 1 11:33:16 -1880.670861 1.6384 MDMin: 2 11:33:16 -1881.158193 0.3481 MDMin: 3 11:33:16 -1881.289999 0.3528 MDMin: 4 11:33:17 -1881.333896 0.1750 MDMin: 5 11:33:17 -1881.353217 0.1504 MDMin: 6 11:33:18 -1881.368402 0.1191 MDMin: 7 11:33:18 -1881.373831 0.1402 MDMin: 8 11:33:18 -1881.383232 0.0873 MDMin: 9 11:33:19 -1881.387396 0.0763 MDMin: 10 11:33:19 -1881.391720 0.1331 MDMin: 11 11:33:20 -1881.393446 0.4211 MDMin: 12 11:33:20 -1881.394693 0.1123 MDMin: 13 11:33:21 -1881.395867 0.1825 MDMin: 14 11:33:21 -1881.396523 0.0395 MDMin: 15 11:33:22 -1881.397231 0.0482 MDMin: 16 11:33:22 -1881.398048 0.0990 MDMin: 17 11:33:23 -1881.398561 0.1354 MDMin: 18 11:33:23 -1881.398777 0.0267 MDMin: 19 11:33:24 -1881.399192 0.0270 MDMin: 20 11:33:24 -1881.399726 0.0653 MDMin: 21 11:33:25 -1881.400103 0.1162 MDMin: 22 11:33:25 -1881.400217 0.0178 MDMin: 23 11:33:26 -1881.400486 0.0161 MDMin: 24 11:33:26 -1881.400853 0.0266 MDMin: 25 11:33:27 -1881.401177 0.0772 MDMin: 26 11:33:27 -1881.401266 0.0160 MDMin: 27 11:33:27 -1881.401390 0.0122 MDMin: 28 11:33:28 -1881.401574 0.0216 MDMin: 29 11:33:28 -1881.401755 0.0470 MDMin: 30 11:33:29 -1881.401838 0.0266 MDMin: 31 11:33:29 -1881.401903 0.0084 MDMin: 32 11:33:29 -1881.402017 0.0108 MDMin: 33 11:33:30 -1881.402163 0.0245 MDMin: 34 11:33:30 -1881.402265 0.0363 MDMin: 35 11:33:30 -1881.402303 0.0057 MDMin: 36 11:33:31 -1881.402388 0.0052 MDMin: 37 11:33:31 -1881.402515 0.0052 MDMin: 38 11:33:31 -1881.402666 0.0082 MDMin: 39 11:33:32 -1881.402754 0.0183 MDMin: 40 11:33:32 -1881.402771 0.0066 MDMin: 41 11:33:32 -1881.402833 0.0093 MDMin: 42 11:33:33 -1881.402864 0.0042 MDMin: 43 11:33:33 -1881.402910 0.0040 MDMin: 44 11:33:34 -1881.402974 0.0068 MDMin: 45 11:33:34 -1881.403034 0.0140 MDMin: 46 11:33:35 -1881.403062 0.0073 MDMin: 47 11:33:35 -1881.403092 0.0049 MDMin: 48 11:33:35 -1881.403137 0.0072 MDMin: 49 11:33:36 -1881.403185 0.0148 MDMin: 50 11:33:36 -1881.403218 0.0143 MDMin: 51 11:33:36 -1881.403237 0.0056 MDMin: 52 11:33:37 -1881.403269 0.0048 MDMin: 53 11:33:37 -1881.403312 0.0090 MDMin: 54 11:33:38 -1881.403346 0.0148 MDMin: 55 11:33:38 -1881.403361 0.0037 MDMin: 56 11:33:38 -1881.403384 0.0035 MDMin: 57 11:33:38 -1881.403419 0.0046 MDMin: 58 11:33:39 -1881.403453 0.0105 MDMin: 59 11:33:39 -1881.403468 0.0043 MDMin: 60 11:33:39 -1881.403482 0.0027 MDMin: 61 11:33:39 -1881.403506 0.0028 MDMin: 62 11:33:39 -1881.403537 0.0057 MDMin: 63 11:33:40 -1881.403560 0.0079 MDMin: 64 11:33:40 -1881.403569 0.0022 MDMin: 65 11:33:40 -1881.403588 0.0021 MDMin: 66 11:33:41 -1881.403618 0.0023 MDMin: 67 11:33:41 -1881.403651 0.0061 MDMin: 68 11:33:41 -1881.403667 0.0070 MDMin: 69 11:33:41 -1881.403672 0.0022 MDMin: 70 11:33:42 -1881.403688 0.0026 MDMin: 71 11:33:42 -1881.403707 0.0044 MDMin: 72 11:33:42 -1881.403720 0.0038 MDMin: 73 11:33:42 -1881.403730 0.0020 MDMin: 74 11:33:43 -1881.403743 0.0021 MDMin: 75 11:33:43 -1881.403761 0.0035 MDMin: 76 11:33:43 -1881.403775 0.0043 MDMin: 77 11:33:44 -1881.403783 0.0020 MDMin: 78 11:33:44 -1881.403795 0.0018 MDMin: 79 11:33:44 -1881.403810 0.0028 MDMin: 80 11:33:45 -1881.403824 0.0042 MDMin: 81 11:33:45 -1881.403833 0.0025 MDMin: 82 11:33:45 -1881.403842 0.0016 MDMin: 83 11:33:45 -1881.403854 0.0021 MDMin: 84 11:33:46 -1881.403868 0.0034 MDMin: 85 11:33:46 -1881.403878 0.0035 MDMin: 86 11:33:47 -1881.403885 0.0014 MDMin: 87 11:33:47 -1881.403895 0.0015 MDMin: 88 11:33:47 -1881.403908 0.0026 MDMin: 89 11:33:47 -1881.403920 0.0042 MDMin: 90 11:33:48 -1881.403926 0.0014 MDMin: 91 11:33:48 -1881.403934 0.0013 MDMin: 92 11:33:48 -1881.403946 0.0020 MDMin: 93 11:33:49 -1881.403957 0.0038 MDMin: 94 11:33:49 -1881.403964 0.0021 MDMin: 95 11:33:49 -1881.403970 0.0012 MDMin: 96 11:33:49 -1881.403979 0.0013 MDMin: 97 11:33:50 -1881.403990 0.0028 MDMin: 98 11:33:50 -1881.403999 0.0033 MDMin: 99 11:33:50 -1881.404003 0.0010 MDMin: 100 11:33:51 -1881.404011 0.0010 MDMin: 101 11:33:51 -1881.404022 0.0020 MDMin: 102 11:33:51 -1881.404032 0.0036 MDMin: 103 11:33:51 -1881.404037 0.0016 MDMin: 104 11:33:52 -1881.404042 0.0010 Optimization terminated successfully. Current function value: 1881.392830 Iterations: 16 Function evaluations: 32 Formation Energy: 1.387648239754526 Migration Energy: 1.2977291583690658 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:33:54 -2990.593166 2.3048 MDMin: 1 11:33:54 -2991.009492 1.6395 MDMin: 2 11:33:54 -2991.497020 0.3473 MDMin: 3 11:33:55 -2991.629669 0.3537 MDMin: 4 11:33:55 -2991.673296 0.1742 MDMin: 5 11:33:55 -2991.692400 0.1514 MDMin: 6 11:33:56 -2991.708015 0.1200 MDMin: 7 11:33:56 -2991.714087 0.1505 MDMin: 8 11:33:56 -2991.723487 0.0854 MDMin: 9 11:33:57 -2991.726930 0.0759 MDMin: 10 11:33:57 -2991.730249 0.1173 MDMin: 11 11:33:58 -2991.731794 0.2827 MDMin: 12 11:33:58 -2991.733870 0.0549 MDMin: 13 11:33:59 -2991.735037 0.0693 MDMin: 14 11:33:59 -2991.736292 0.1533 MDMin: 15 11:33:59 -2991.737006 0.1694 MDMin: 16 11:34:00 -2991.737311 0.0345 MDMin: 17 11:34:00 -2991.737927 0.0312 MDMin: 18 11:34:00 -2991.738723 0.0642 MDMin: 19 11:34:01 -2991.739309 0.1468 MDMin: 20 11:34:01 -2991.739461 0.0223 MDMin: 21 11:34:01 -2991.739822 0.0199 MDMin: 22 11:34:02 -2991.740293 0.0453 MDMin: 23 11:34:02 -2991.740665 0.1011 MDMin: 24 11:34:03 -2991.740764 0.0142 MDMin: 25 11:34:03 -2991.740972 0.0132 MDMin: 26 11:34:03 -2991.741253 0.0261 MDMin: 27 11:34:04 -2991.741493 0.0570 MDMin: 28 11:34:04 -2991.741572 0.0100 MDMin: 29 11:34:05 -2991.741691 0.0090 MDMin: 30 11:34:05 -2991.741859 0.0105 MDMin: 31 11:34:05 -2991.742023 0.0168 MDMin: 32 11:34:06 -2991.742093 0.0083 MDMin: 33 11:34:06 -2991.742158 0.0068 MDMin: 34 11:34:06 -2991.742261 0.0072 MDMin: 35 11:34:07 -2991.742388 0.0077 MDMin: 36 11:34:07 -2991.742478 0.0105 MDMin: 37 11:34:07 -2991.742515 0.0058 MDMin: 38 11:34:08 -2991.742589 0.0053 MDMin: 39 11:34:08 -2991.742697 0.0049 MDMin: 40 11:34:09 -2991.742823 0.0070 MDMin: 41 11:34:09 -2991.742890 0.0111 MDMin: 42 11:34:09 -2991.742904 0.0043 MDMin: 43 11:34:10 -2991.742956 0.0054 MDMin: 44 11:34:10 -2991.742993 0.0039 MDMin: 45 11:34:10 -2991.743030 0.0037 MDMin: 46 11:34:11 -2991.743076 0.0040 MDMin: 47 11:34:11 -2991.743122 0.0055 MDMin: 48 11:34:11 -2991.743155 0.0050 MDMin: 49 11:34:12 -2991.743183 0.0039 MDMin: 50 11:34:12 -2991.743218 0.0044 MDMin: 51 11:34:12 -2991.743257 0.0065 MDMin: 52 11:34:13 -2991.743286 0.0075 MDMin: 53 11:34:13 -2991.743307 0.0039 MDMin: 54 11:34:13 -2991.743333 0.0039 MDMin: 55 11:34:14 -2991.743364 0.0055 MDMin: 56 11:34:14 -2991.743390 0.0066 MDMin: 57 11:34:15 -2991.743407 0.0033 MDMin: 58 11:34:15 -2991.743428 0.0031 MDMin: 59 11:34:15 -2991.743455 0.0041 MDMin: 60 11:34:16 -2991.743479 0.0052 MDMin: 61 11:34:16 -2991.743495 0.0032 MDMin: 62 11:34:16 -2991.743511 0.0027 MDMin: 63 11:34:16 -2991.743534 0.0031 MDMin: 64 11:34:17 -2991.743557 0.0044 MDMin: 65 11:34:17 -2991.743572 0.0036 MDMin: 66 11:34:17 -2991.743585 0.0023 MDMin: 67 11:34:17 -2991.743603 0.0024 MDMin: 68 11:34:18 -2991.743624 0.0035 MDMin: 69 11:34:18 -2991.743641 0.0042 MDMin: 70 11:34:18 -2991.743651 0.0021 MDMin: 71 11:34:18 -2991.743666 0.0019 MDMin: 72 11:34:19 -2991.743685 0.0027 MDMin: 73 11:34:19 -2991.743702 0.0044 MDMin: 74 11:34:19 -2991.743712 0.0021 MDMin: 75 11:34:19 -2991.743724 0.0017 MDMin: 76 11:34:20 -2991.743740 0.0023 MDMin: 77 11:34:20 -2991.743756 0.0038 MDMin: 78 11:34:20 -2991.743766 0.0024 MDMin: 79 11:34:21 -2991.743775 0.0015 MDMin: 80 11:34:21 -2991.743788 0.0018 MDMin: 81 11:34:21 -2991.743804 0.0029 MDMin: 82 11:34:21 -2991.743815 0.0032 MDMin: 83 11:34:22 -2991.743822 0.0013 MDMin: 84 11:34:22 -2991.743833 0.0014 MDMin: 85 11:34:22 -2991.743848 0.0021 MDMin: 86 11:34:22 -2991.743861 0.0035 MDMin: 87 11:34:23 -2991.743868 0.0016 MDMin: 88 11:34:23 -2991.743876 0.0013 MDMin: 89 11:34:23 -2991.743887 0.0016 MDMin: 90 11:34:23 -2991.743900 0.0028 MDMin: 91 11:34:24 -2991.743908 0.0024 MDMin: 92 11:34:24 -2991.743914 0.0011 MDMin: 93 11:34:24 -2991.743923 0.0011 MDMin: 94 11:34:25 -2991.743936 0.0018 MDMin: 95 11:34:25 -2991.743947 0.0034 MDMin: 96 11:34:25 -2991.743951 0.0011 MDMin: 97 11:34:25 -2991.743959 0.0010 Optimization terminated successfully. Current function value: 2991.732786 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3868584984561494 Migration Energy: 1.2969954872310154 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.3012070761731138, 1.3887133847072164] [6, 1.2977291583690658, 1.387648239754526] [7, 1.2969954872310154, 1.3868584984561494] [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: [1.3012070761731138, 1.2977291583690658] Fitting Results: (array([1.2929518 , 1.03190968]), 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: [1.2977291583690658, 1.2969954872310154] Fitting Results: (array([1.29574767, 0.42800179]), 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: [1.3012070761731138, 1.2977291583690658, 1.2969954872310154] Fitting Results: (array([1.29420518, 0.85661696]), array([3.03192286e-07]), 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: [1.3887133847072164, 1.387648239754526] Fitting Results: (array([1.38618513, 0.31603202]), 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: [1.387648239754526, 1.3868584984561494] Fitting Results: (array([1.38551532, 0.46071144]), 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: [1.3887133847072164, 1.387648239754526, 1.3868584984561494] Fitting Results: (array([1.38588485, 0.35802725]), array([1.74016443e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.2957476686025202, 0.0015424881876235919] Vacancy Formation Energy: [1.3855153164053673, 0.00036953698982333805] 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" 1.2957476686025202 "source-unit" "eV" "source-std-uncert-value" 0.0015424881876235919 } "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" 3.615003998950123 "source-unit" "angstrom" } "host-b" { "source-value" 3.615003998950123 "source-unit" "angstrom" } "host-c" { "source-value" 5.903276810365666 "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" [ "Y" ] } } { "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" 1.3855153164053673 "source-unit" "eV" "source-std-uncert-value" 0.00036953698982333805 } "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" 3.615003998950123 "source-unit" "angstrom" } "host-b" { "source-value" 3.615003998950123 "source-unit" "angstrom" } "host-c" { "source-value" 5.903276810365666 "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" [ "Y" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.742822306809535 "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" 3.615003998950123 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615003998950123 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.903276810365666 "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" [ "Y" ] } } ]