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: Ti MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 hcp [2.9104839405510563, 4.752800372609985] 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 10:30:01 -1199.903185 1.4049 MDMin: 1 10:30:02 -1200.073868 1.1259 MDMin: 2 10:30:02 -1200.364893 0.5059 MDMin: 3 10:30:03 -1200.513923 0.1283 MDMin: 4 10:30:03 -1200.559510 0.1330 MDMin: 5 10:30:04 -1200.572048 0.0590 MDMin: 6 10:30:05 -1200.577761 0.0382 MDMin: 7 10:30:05 -1200.583224 0.0435 MDMin: 8 10:30:06 -1200.588425 0.0594 MDMin: 9 10:30:06 -1200.591837 0.1570 MDMin: 10 10:30:07 -1200.592523 0.0487 MDMin: 11 10:30:07 -1200.593960 0.0306 MDMin: 12 10:30:08 -1200.595460 0.0453 MDMin: 13 10:30:09 -1200.596834 0.0502 MDMin: 14 10:30:09 -1200.597766 0.0447 MDMin: 15 10:30:11 -1200.598395 0.0240 MDMin: 16 10:30:11 -1200.599125 0.0200 MDMin: 17 10:30:11 -1200.599988 0.0217 MDMin: 18 10:30:12 -1200.600838 0.0341 MDMin: 19 10:30:12 -1200.601458 0.0319 MDMin: 20 10:30:13 -1200.601819 0.0165 MDMin: 21 10:30:14 -1200.602250 0.0126 MDMin: 22 10:30:15 -1200.602806 0.0161 MDMin: 23 10:30:16 -1200.603396 0.0213 MDMin: 24 10:30:17 -1200.603889 0.0357 MDMin: 25 10:30:17 -1200.604128 0.0118 MDMin: 26 10:30:19 -1200.604391 0.0102 MDMin: 27 10:30:19 -1200.604743 0.0097 MDMin: 28 10:30:20 -1200.605142 0.0157 MDMin: 29 10:30:21 -1200.605534 0.0263 MDMin: 30 10:30:22 -1200.605750 0.0201 MDMin: 31 10:30:23 -1200.605897 0.0075 MDMin: 32 10:30:23 -1200.606100 0.0065 MDMin: 33 10:30:24 -1200.606366 0.0072 MDMin: 34 10:30:25 -1200.606676 0.0125 MDMin: 35 10:30:26 -1200.606952 0.0256 MDMin: 36 10:30:27 -1200.607079 0.0129 MDMin: 37 10:30:28 -1200.607179 0.0057 MDMin: 38 10:30:29 -1200.607319 0.0050 MDMin: 39 10:30:30 -1200.607502 0.0055 MDMin: 40 10:30:31 -1200.607718 0.0094 MDMin: 41 10:30:32 -1200.607913 0.0214 MDMin: 42 10:30:33 -1200.608002 0.0120 MDMin: 43 10:30:34 -1200.608063 0.0043 MDMin: 44 10:30:34 -1200.608153 0.0040 MDMin: 45 10:30:35 -1200.608275 0.0041 MDMin: 46 10:30:36 -1200.608423 0.0048 MDMin: 47 10:30:37 -1200.608579 0.0122 MDMin: 48 10:30:37 -1200.608690 0.0243 MDMin: 49 10:30:38 -1200.608713 0.0084 MDMin: 50 10:30:39 -1200.608764 0.0053 MDMin: 51 10:30:40 -1200.608828 0.0051 MDMin: 52 10:30:40 -1200.608894 0.0067 MDMin: 53 10:30:41 -1200.608965 0.0098 MDMin: 54 10:30:42 -1200.609016 0.0097 MDMin: 55 10:30:43 -1200.609054 0.0052 MDMin: 56 10:30:44 -1200.609095 0.0042 MDMin: 57 10:30:44 -1200.609146 0.0052 MDMin: 58 10:30:45 -1200.609199 0.0083 MDMin: 59 10:30:46 -1200.609244 0.0110 MDMin: 60 10:30:47 -1200.609273 0.0061 MDMin: 61 10:30:48 -1200.609300 0.0039 MDMin: 62 10:30:49 -1200.609336 0.0043 MDMin: 63 10:30:50 -1200.609374 0.0066 MDMin: 64 10:30:51 -1200.609413 0.0103 MDMin: 65 10:30:52 -1200.609436 0.0081 MDMin: 66 10:30:53 -1200.609456 0.0035 MDMin: 67 10:30:54 -1200.609478 0.0031 MDMin: 68 10:30:55 -1200.609507 0.0043 MDMin: 69 10:30:56 -1200.609537 0.0076 MDMin: 70 10:30:57 -1200.609561 0.0098 MDMin: 71 10:30:58 -1200.609574 0.0033 MDMin: 72 10:30:59 -1200.609589 0.0022 MDMin: 73 10:30:59 -1200.609609 0.0027 MDMin: 74 10:31:01 -1200.609632 0.0047 MDMin: 75 10:31:02 -1200.609653 0.0085 MDMin: 76 10:31:03 -1200.609666 0.0056 MDMin: 77 10:31:04 -1200.609675 0.0020 MDMin: 78 10:31:05 -1200.609687 0.0016 MDMin: 79 10:31:06 -1200.609702 0.0022 MDMin: 80 10:31:07 -1200.609720 0.0043 MDMin: 81 10:31:08 -1200.609735 0.0079 MDMin: 82 10:31:09 -1200.609743 0.0029 MDMin: 83 10:31:10 -1200.609750 0.0016 MDMin: 84 10:31:11 -1200.609759 0.0014 MDMin: 85 10:31:12 -1200.609770 0.0023 MDMin: 86 10:31:12 -1200.609782 0.0046 MDMin: 87 10:31:14 -1200.609792 0.0061 MDMin: 88 10:31:15 -1200.609796 0.0012 MDMin: 89 10:31:16 -1200.609801 0.0011 MDMin: 90 10:31:17 -1200.609809 0.0011 MDMin: 91 10:31:19 -1200.609818 0.0016 MDMin: 92 10:31:20 -1200.609828 0.0038 MDMin: 93 10:31:21 -1200.609835 0.0063 MDMin: 94 10:31:22 -1200.609838 0.0011 MDMin: 95 10:31:23 -1200.609841 0.0010 Optimization terminated successfully. Current function value: 1200.607481 Iterations: 15 Function evaluations: 30 Formation Energy: 1.833549722809721 Migration Energy: 0.7484893855032624 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:31:26 -2079.342858 1.4074 MDMin: 1 10:31:27 -2079.514181 1.1272 MDMin: 2 10:31:28 -2079.805972 0.5057 MDMin: 3 10:31:29 -2079.955217 0.1286 MDMin: 4 10:31:30 -2079.998976 0.1330 MDMin: 5 10:31:31 -2080.010289 0.0495 MDMin: 6 10:31:31 -2080.015851 0.0366 MDMin: 7 10:31:33 -2080.021163 0.0458 MDMin: 8 10:31:33 -2080.025799 0.0645 MDMin: 9 10:31:34 -2080.028373 0.1247 MDMin: 10 10:31:35 -2080.029040 0.0414 MDMin: 11 10:31:36 -2080.030408 0.0255 MDMin: 12 10:31:38 -2080.031961 0.0363 MDMin: 13 10:31:39 -2080.033486 0.0468 MDMin: 14 10:31:40 -2080.034525 0.0508 MDMin: 15 10:31:41 -2080.035053 0.0165 MDMin: 16 10:31:43 -2080.035734 0.0154 MDMin: 17 10:31:43 -2080.036613 0.0153 MDMin: 18 10:31:44 -2080.037528 0.0264 MDMin: 19 10:31:45 -2080.038222 0.0307 MDMin: 20 10:31:47 -2080.038499 0.0108 MDMin: 21 10:31:48 -2080.038900 0.0109 MDMin: 22 10:31:49 -2080.039430 0.0098 MDMin: 23 10:31:50 -2080.040065 0.0111 MDMin: 24 10:31:51 -2080.040651 0.0240 MDMin: 25 10:31:53 -2080.040919 0.0166 MDMin: 26 10:31:53 -2080.041040 0.0082 MDMin: 27 10:31:55 -2080.041272 0.0075 MDMin: 28 10:31:56 -2080.041581 0.0075 MDMin: 29 10:31:57 -2080.041950 0.0080 MDMin: 30 10:31:58 -2080.042333 0.0149 MDMin: 31 10:31:59 -2080.042529 0.0181 MDMin: 32 10:32:00 -2080.042596 0.0065 MDMin: 33 10:32:01 -2080.042741 0.0060 MDMin: 34 10:32:02 -2080.042927 0.0057 MDMin: 35 10:32:03 -2080.043144 0.0073 MDMin: 36 10:32:04 -2080.043348 0.0136 MDMin: 37 10:32:05 -2080.043453 0.0078 MDMin: 38 10:32:06 -2080.043542 0.0049 MDMin: 39 10:32:07 -2080.043660 0.0046 MDMin: 40 10:32:08 -2080.043811 0.0049 MDMin: 41 10:32:08 -2080.043981 0.0081 MDMin: 42 10:32:09 -2080.044109 0.0128 MDMin: 43 10:32:10 -2080.044169 0.0039 MDMin: 44 10:32:11 -2080.044252 0.0039 MDMin: 45 10:32:12 -2080.044359 0.0037 MDMin: 46 10:32:12 -2080.044495 0.0049 MDMin: 47 10:32:13 -2080.044624 0.0098 MDMin: 48 10:32:14 -2080.044696 0.0086 MDMin: 49 10:32:16 -2080.044734 0.0032 MDMin: 50 10:32:17 -2080.044799 0.0031 MDMin: 51 10:32:19 -2080.044886 0.0030 MDMin: 52 10:32:20 -2080.044998 0.0029 MDMin: 53 10:32:22 -2080.045122 0.0033 MDMin: 54 10:32:22 -2080.045257 0.0089 MDMin: 55 10:32:24 -2080.045320 0.0116 MDMin: 56 10:32:25 -2080.045330 0.0074 MDMin: 57 10:32:27 -2080.045361 0.0027 MDMin: 58 10:32:28 -2080.045402 0.0024 MDMin: 59 10:32:29 -2080.045455 0.0026 MDMin: 60 10:32:30 -2080.045522 0.0036 MDMin: 61 10:32:31 -2080.045585 0.0066 MDMin: 62 10:32:33 -2080.045622 0.0051 MDMin: 63 10:32:34 -2080.045644 0.0021 MDMin: 64 10:32:35 -2080.045677 0.0020 MDMin: 65 10:32:36 -2080.045723 0.0021 MDMin: 66 10:32:37 -2080.045779 0.0023 MDMin: 67 10:32:38 -2080.045839 0.0042 MDMin: 68 10:32:40 -2080.045879 0.0072 MDMin: 69 10:32:41 -2080.045889 0.0026 MDMin: 70 10:32:43 -2080.045912 0.0020 MDMin: 71 10:32:45 -2080.045942 0.0020 MDMin: 72 10:32:46 -2080.045974 0.0031 MDMin: 73 10:32:47 -2080.046006 0.0048 MDMin: 74 10:32:49 -2080.046025 0.0037 MDMin: 75 10:32:49 -2080.046043 0.0019 MDMin: 76 10:32:50 -2080.046064 0.0020 MDMin: 77 10:32:51 -2080.046090 0.0027 MDMin: 78 10:32:52 -2080.046116 0.0048 MDMin: 79 10:32:53 -2080.046136 0.0047 MDMin: 80 10:32:54 -2080.046149 0.0019 MDMin: 81 10:32:55 -2080.046164 0.0015 MDMin: 82 10:32:55 -2080.046185 0.0019 MDMin: 83 10:32:57 -2080.046208 0.0031 MDMin: 84 10:32:57 -2080.046228 0.0049 MDMin: 85 10:32:58 -2080.046239 0.0021 MDMin: 86 10:32:59 -2080.046251 0.0015 MDMin: 87 10:33:00 -2080.046265 0.0015 MDMin: 88 10:33:01 -2080.046284 0.0021 MDMin: 89 10:33:02 -2080.046302 0.0034 MDMin: 90 10:33:02 -2080.046315 0.0033 MDMin: 91 10:33:03 -2080.046322 0.0013 MDMin: 92 10:33:05 -2080.046333 0.0013 MDMin: 93 10:33:06 -2080.046347 0.0013 MDMin: 94 10:33:07 -2080.046363 0.0022 MDMin: 95 10:33:08 -2080.046377 0.0035 MDMin: 96 10:33:09 -2080.046384 0.0017 MDMin: 97 10:33:10 -2080.046391 0.0011 MDMin: 98 10:33:11 -2080.046401 0.0012 MDMin: 99 10:33:12 -2080.046412 0.0014 MDMin: 100 10:33:12 -2080.046425 0.0025 MDMin: 101 10:33:13 -2080.046434 0.0028 MDMin: 102 10:33:13 -2080.046438 0.0010 MDMin: 103 10:33:14 -2080.046445 0.0010 Optimization terminated successfully. Current function value: 2080.044054 Iterations: 15 Function evaluations: 30 Formation Energy: 1.831574643526892 Migration Energy: 0.7536213090843376 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:33:17 -3306.692241 1.4101 MDMin: 1 10:33:18 -3306.864158 1.1290 MDMin: 2 10:33:19 -3307.156631 0.5059 MDMin: 3 10:33:20 -3307.306033 0.1286 MDMin: 4 10:33:22 -3307.349279 0.1341 MDMin: 5 10:33:23 -3307.360093 0.0452 MDMin: 6 10:33:24 -3307.365539 0.0356 MDMin: 7 10:33:25 -3307.370727 0.0477 MDMin: 8 10:33:26 -3307.375083 0.0710 MDMin: 9 10:33:27 -3307.377231 0.1151 MDMin: 10 10:33:29 -3307.377839 0.0405 MDMin: 11 10:33:31 -3307.379109 0.0244 MDMin: 12 10:33:32 -3307.380602 0.0335 MDMin: 13 10:33:33 -3307.382104 0.0451 MDMin: 14 10:33:35 -3307.383159 0.0516 MDMin: 15 10:33:36 -3307.383657 0.0159 MDMin: 16 10:33:37 -3307.384321 0.0142 MDMin: 17 10:33:39 -3307.385181 0.0147 MDMin: 18 10:33:41 -3307.386145 0.0251 MDMin: 19 10:33:42 -3307.386908 0.0377 MDMin: 20 10:33:43 -3307.387205 0.0131 MDMin: 21 10:33:44 -3307.387571 0.0109 MDMin: 22 10:33:45 -3307.388051 0.0111 MDMin: 23 10:33:46 -3307.388606 0.0145 MDMin: 24 10:33:47 -3307.389131 0.0305 MDMin: 25 10:33:49 -3307.389374 0.0187 MDMin: 26 10:33:50 -3307.389542 0.0078 MDMin: 27 10:33:51 -3307.389790 0.0078 MDMin: 28 10:33:53 -3307.390117 0.0073 MDMin: 29 10:33:55 -3307.390506 0.0098 MDMin: 30 10:33:56 -3307.390870 0.0257 MDMin: 31 10:33:57 -3307.391036 0.0187 MDMin: 32 10:33:59 -3307.391111 0.0062 MDMin: 33 10:34:00 -3307.391256 0.0056 MDMin: 34 10:34:01 -3307.391447 0.0057 MDMin: 35 10:34:03 -3307.391680 0.0068 MDMin: 36 10:34:04 -3307.391927 0.0158 MDMin: 37 10:34:05 -3307.392071 0.0218 MDMin: 38 10:34:07 -3307.392116 0.0060 MDMin: 39 10:34:09 -3307.392213 0.0048 MDMin: 40 10:34:10 -3307.392333 0.0052 MDMin: 41 10:34:11 -3307.392480 0.0081 MDMin: 42 10:34:12 -3307.392610 0.0143 MDMin: 43 10:34:13 -3307.392687 0.0091 MDMin: 44 10:34:14 -3307.392746 0.0039 MDMin: 45 10:34:15 -3307.392828 0.0038 MDMin: 46 10:34:15 -3307.392927 0.0046 MDMin: 47 10:34:17 -3307.393045 0.0087 MDMin: 48 10:34:18 -3307.393136 0.0139 MDMin: 49 10:34:19 -3307.393182 0.0040 MDMin: 50 10:34:20 -3307.393235 0.0031 MDMin: 51 10:34:22 -3307.393308 0.0032 MDMin: 52 10:34:23 -3307.393393 0.0053 MDMin: 53 10:34:24 -3307.393483 0.0105 MDMin: 54 10:34:25 -3307.393535 0.0102 MDMin: 55 10:34:26 -3307.393568 0.0026 MDMin: 56 10:34:27 -3307.393614 0.0025 MDMin: 57 10:34:28 -3307.393677 0.0025 MDMin: 58 10:34:29 -3307.393755 0.0049 MDMin: 59 10:34:30 -3307.393833 0.0121 MDMin: 60 10:34:31 -3307.393881 0.0147 MDMin: 61 10:34:31 -3307.393899 0.0024 MDMin: 62 10:34:31 -3307.393934 0.0021 MDMin: 63 10:34:31 -3307.393981 0.0024 MDMin: 64 10:34:32 -3307.394039 0.0048 MDMin: 65 10:34:32 -3307.394099 0.0114 MDMin: 66 10:34:33 -3307.394136 0.0121 MDMin: 67 10:34:34 -3307.394152 0.0018 MDMin: 68 10:34:35 -3307.394180 0.0018 MDMin: 69 10:34:37 -3307.394221 0.0017 MDMin: 70 10:34:37 -3307.394270 0.0017 MDMin: 71 10:34:38 -3307.394328 0.0035 MDMin: 72 10:34:39 -3307.394385 0.0117 MDMin: 73 10:34:41 -3307.394410 0.0095 MDMin: 74 10:34:41 -3307.394419 0.0032 MDMin: 75 10:34:42 -3307.394438 0.0018 MDMin: 76 10:34:43 -3307.394463 0.0020 MDMin: 77 10:34:44 -3307.394496 0.0037 MDMin: 78 10:34:46 -3307.394531 0.0076 MDMin: 79 10:34:47 -3307.394556 0.0101 MDMin: 80 10:34:47 -3307.394568 0.0014 MDMin: 81 10:34:49 -3307.394585 0.0014 MDMin: 82 10:34:50 -3307.394610 0.0014 MDMin: 83 10:34:51 -3307.394640 0.0030 MDMin: 84 10:34:52 -3307.394673 0.0077 MDMin: 85 10:34:53 -3307.394694 0.0113 MDMin: 86 10:34:54 -3307.394701 0.0025 MDMin: 87 10:34:55 -3307.394715 0.0017 MDMin: 88 10:34:57 -3307.394733 0.0024 MDMin: 89 10:34:58 -3307.394755 0.0043 MDMin: 90 10:34:59 -3307.394776 0.0077 MDMin: 91 10:35:00 -3307.394788 0.0045 MDMin: 92 10:35:01 -3307.394797 0.0017 MDMin: 93 10:35:01 -3307.394810 0.0015 MDMin: 94 10:35:02 -3307.394827 0.0023 MDMin: 95 10:35:04 -3307.394846 0.0044 MDMin: 96 10:35:05 -3307.394862 0.0069 MDMin: 97 10:35:05 -3307.394870 0.0020 MDMin: 98 10:35:07 -3307.394879 0.0013 MDMin: 99 10:35:08 -3307.394892 0.0015 MDMin: 100 10:35:10 -3307.394908 0.0028 MDMin: 101 10:35:12 -3307.394923 0.0051 MDMin: 102 10:35:13 -3307.394933 0.0046 MDMin: 103 10:35:14 -3307.394939 0.0010 MDMin: 104 10:35:15 -3307.394948 0.0010 Optimization terminated successfully. Current function value: 3307.392544 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8304047496581006 Migration Energy: 0.75625280807526 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7484893855032624, 1.833549722809721] [6, 0.7536213090843376, 1.831574643526892] [7, 0.75625280807526, 1.8304047496581006] [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: [0.7484893855032624, 0.7536213090843376] Fitting Results: (array([ 0.76067065, -1.52265864]), 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: [0.7536213090843376, 0.75625280807526] Fitting Results: (array([ 0.76072843, -1.53513777]), 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: [0.7484893855032624, 0.7536213090843376, 0.75625280807526] Fitting Results: (array([ 0.76069655, -1.52628089]), array([1.2946288e-10]), 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: [1.833549722809721, 1.831574643526892] Fitting Results: (array([1.82886162, 0.58601253]), 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: [1.831574643526892, 1.8304047496581006] Fitting Results: (array([1.82841501, 0.68248108]), 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: [1.833549722809721, 1.831574643526892, 1.8304047496581006] Fitting Results: (array([1.82866141, 0.61401388]), array([7.73656518e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7607284284062774, 3.1873914597246866e-05] Vacancy Formation Energy: [1.828415008904881, 0.0002463978236530995] 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" 0.7607284284062774 "source-unit" "eV" "source-std-uncert-value" 3.1873914597246866e-05 } "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" 2.9104839405510563 "source-unit" "angstrom" } "host-b" { "source-value" 2.910483940551056 "source-unit" "angstrom" } "host-c" { "source-value" 4.752800372609985 "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" [ "Ti" ] } } { "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" 1.828415008904881 "source-unit" "eV" "source-std-uncert-value" 0.0002463978236530995 } "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" 2.9104839405510563 "source-unit" "angstrom" } "host-b" { "source-value" 2.910483940551056 "source-unit" "angstrom" } "host-c" { "source-value" 4.752800372609985 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.664172851882414 "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" 2.9104839405510563 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.910483940551056 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.752800372609985 "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" [ "Ti" ] } } ]