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: Ba Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ba__MO_143487634619_001 bcc [5.07968825102] 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 22:40:23 -401.279657 0.3359 MDMin: 1 22:40:23 -401.295007 0.3188 MDMin: 2 22:40:23 -401.335579 0.2707 MDMin: 3 22:40:23 -401.387771 0.2018 MDMin: 4 22:40:23 -401.437791 0.1280 MDMin: 5 22:40:24 -401.479208 0.0789 MDMin: 6 22:40:24 -401.511980 0.0608 MDMin: 7 22:40:24 -401.537342 0.0430 MDMin: 8 22:40:24 -401.555543 0.0308 MDMin: 9 22:40:24 -401.567396 0.0225 MDMin: 10 22:40:24 -401.573377 0.0185 MDMin: 11 22:40:24 -401.574423 0.0160 MDMin: 12 22:40:24 -401.574482 0.0157 MDMin: 13 22:40:24 -401.574639 0.0146 MDMin: 14 22:40:24 -401.574842 0.0143 MDMin: 15 22:40:25 -401.575076 0.0139 MDMin: 16 22:40:25 -401.575330 0.0134 MDMin: 17 22:40:25 -401.575596 0.0129 MDMin: 18 22:40:25 -401.575868 0.0124 MDMin: 19 22:40:25 -401.576143 0.0119 MDMin: 20 22:40:25 -401.576400 0.0114 MDMin: 21 22:40:25 -401.576633 0.0112 MDMin: 22 22:40:25 -401.576839 0.0105 MDMin: 23 22:40:25 -401.577013 0.0102 MDMin: 24 22:40:26 -401.577160 0.0132 MDMin: 25 22:40:26 -401.577275 0.0105 MDMin: 26 22:40:26 -401.577364 0.0113 MDMin: 27 22:40:26 -401.577428 0.0119 MDMin: 28 22:40:26 -401.577460 0.0098 MDMin: 29 22:40:26 -401.577486 0.0097 MDMin: 30 22:40:26 -401.577513 0.0094 MDMin: 31 22:40:26 -401.577539 0.0092 MDMin: 32 22:40:26 -401.577565 0.0089 MDMin: 33 22:40:26 -401.577590 0.0085 MDMin: 34 22:40:27 -401.577614 0.0082 MDMin: 35 22:40:27 -401.577636 0.0078 MDMin: 36 22:40:27 -401.577656 0.0073 MDMin: 37 22:40:27 -401.577674 0.0072 MDMin: 38 22:40:27 -401.577684 0.0070 MDMin: 39 22:40:27 -401.577690 0.0066 MDMin: 40 22:40:27 -401.577695 0.0062 MDMin: 41 22:40:27 -401.577700 0.0061 MDMin: 42 22:40:27 -401.577707 0.0059 MDMin: 43 22:40:28 -401.577712 0.0057 MDMin: 44 22:40:28 -401.577719 0.0077 MDMin: 45 22:40:28 -401.577724 0.0060 MDMin: 46 22:40:28 -401.577731 0.0063 MDMin: 47 22:40:28 -401.577736 0.0052 MDMin: 48 22:40:28 -401.577742 0.0067 MDMin: 49 22:40:28 -401.577746 0.0047 MDMin: 50 22:40:28 -401.577750 0.0052 MDMin: 51 22:40:28 -401.577753 0.0044 MDMin: 52 22:40:28 -401.577754 0.0044 MDMin: 53 22:40:29 -401.577756 0.0043 MDMin: 54 22:40:29 -401.577757 0.0042 MDMin: 55 22:40:29 -401.577759 0.0040 MDMin: 56 22:40:29 -401.577760 0.0039 MDMin: 57 22:40:29 -401.577762 0.0037 MDMin: 58 22:40:29 -401.577764 0.0036 MDMin: 59 22:40:29 -401.577765 0.0039 MDMin: 60 22:40:30 -401.577767 0.0032 MDMin: 61 22:40:30 -401.577768 0.0031 MDMin: 62 22:40:30 -401.577770 0.0029 MDMin: 63 22:40:30 -401.577770 0.0028 MDMin: 64 22:40:30 -401.577771 0.0027 MDMin: 65 22:40:30 -401.577771 0.0027 MDMin: 66 22:40:30 -401.577772 0.0026 MDMin: 67 22:40:30 -401.577772 0.0025 MDMin: 68 22:40:31 -401.577773 0.0024 MDMin: 69 22:40:31 -401.577774 0.0023 MDMin: 70 22:40:31 -401.577774 0.0022 MDMin: 71 22:40:31 -401.577775 0.0021 MDMin: 72 22:40:31 -401.577775 0.0020 MDMin: 73 22:40:31 -401.577776 0.0019 MDMin: 74 22:40:32 -401.577776 0.0018 MDMin: 75 22:40:32 -401.577777 0.0018 MDMin: 76 22:40:32 -401.577777 0.0017 MDMin: 77 22:40:32 -401.577777 0.0016 MDMin: 78 22:40:32 -401.577778 0.0016 MDMin: 79 22:40:33 -401.577778 0.0034 MDMin: 80 22:40:33 -401.577778 0.0026 MDMin: 81 22:40:33 -401.577778 0.0022 MDMin: 82 22:40:33 -401.577779 0.0019 MDMin: 83 22:40:33 -401.577779 0.0019 MDMin: 84 22:40:33 -401.577779 0.0022 MDMin: 85 22:40:34 -401.577779 0.0022 MDMin: 86 22:40:34 -401.577782 0.0014 MDMin: 87 22:40:34 -401.577784 0.0013 MDMin: 88 22:40:34 -401.577785 0.0013 MDMin: 89 22:40:34 -401.577786 0.0012 MDMin: 90 22:40:34 -401.577786 0.0012 MDMin: 91 22:40:35 -401.577787 0.0012 MDMin: 92 22:40:35 -401.577787 0.0022 MDMin: 93 22:40:35 -401.577788 0.0011 MDMin: 94 22:40:35 -401.577789 0.0022 MDMin: 95 22:40:35 -401.577789 0.0011 MDMin: 96 22:40:35 -401.577789 0.0010 MDMin: 97 22:40:36 -401.577789 0.0015 MDMin: 98 22:40:36 -401.577790 0.0015 MDMin: 99 22:40:36 -401.577790 0.0010 Optimization terminated successfully. Current function value: 401.577358 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0125113098 Migration Energy: 0.0616654390846 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:40:39 -695.598453 0.3364 MDMin: 1 22:40:39 -695.613834 0.3192 MDMin: 2 22:40:39 -695.654452 0.2708 MDMin: 3 22:40:40 -695.706672 0.2018 MDMin: 4 22:40:40 -695.756739 0.1276 MDMin: 5 22:40:40 -695.798208 0.0786 MDMin: 6 22:40:40 -695.830975 0.0606 MDMin: 7 22:40:41 -695.856252 0.0436 MDMin: 8 22:40:41 -695.874504 0.0295 MDMin: 9 22:40:41 -695.886471 0.0211 MDMin: 10 22:40:42 -695.892596 0.0209 MDMin: 11 22:40:42 -695.893728 0.0146 MDMin: 12 22:40:42 -695.893772 0.0144 MDMin: 13 22:40:43 -695.893898 0.0143 MDMin: 14 22:40:43 -695.894092 0.0140 MDMin: 15 22:40:43 -695.894342 0.0137 MDMin: 16 22:40:43 -695.894634 0.0134 MDMin: 17 22:40:44 -695.894955 0.0130 MDMin: 18 22:40:44 -695.895297 0.0125 MDMin: 19 22:40:44 -695.895640 0.0120 MDMin: 20 22:40:44 -695.895972 0.0115 MDMin: 21 22:40:45 -695.896284 0.0110 MDMin: 22 22:40:45 -695.896565 0.0104 MDMin: 23 22:40:45 -695.896811 0.0098 MDMin: 24 22:40:46 -695.897014 0.0092 MDMin: 25 22:40:46 -695.897179 0.0086 MDMin: 26 22:40:46 -695.897319 0.0087 MDMin: 27 22:40:46 -695.897400 0.0100 MDMin: 28 22:40:47 -695.897441 0.0101 MDMin: 29 22:40:47 -695.897457 0.0103 MDMin: 30 22:40:47 -695.897472 0.0093 MDMin: 31 22:40:48 -695.897487 0.0088 MDMin: 32 22:40:48 -695.897502 0.0085 MDMin: 33 22:40:48 -695.897517 0.0083 MDMin: 34 22:40:49 -695.897532 0.0083 MDMin: 35 22:40:49 -695.897544 0.0077 MDMin: 36 22:40:49 -695.897557 0.0079 MDMin: 37 22:40:49 -695.897567 0.0072 MDMin: 38 22:40:50 -695.897577 0.0067 MDMin: 39 22:40:50 -695.897585 0.0067 MDMin: 40 22:40:50 -695.897591 0.0063 MDMin: 41 22:40:51 -695.897596 0.0063 MDMin: 42 22:40:51 -695.897598 0.0059 MDMin: 43 22:40:51 -695.897600 0.0057 MDMin: 44 22:40:51 -695.897602 0.0056 MDMin: 45 22:40:52 -695.897604 0.0055 MDMin: 46 22:40:52 -695.897606 0.0053 MDMin: 47 22:40:52 -695.897607 0.0052 MDMin: 48 22:40:52 -695.897609 0.0050 MDMin: 49 22:40:53 -695.897611 0.0048 MDMin: 50 22:40:53 -695.897613 0.0046 MDMin: 51 22:40:53 -695.897614 0.0044 MDMin: 52 22:40:54 -695.897616 0.0042 MDMin: 53 22:40:54 -695.897616 0.0042 MDMin: 54 22:40:54 -695.897617 0.0041 MDMin: 55 22:40:54 -695.897617 0.0040 MDMin: 56 22:40:55 -695.897618 0.0039 MDMin: 57 22:40:55 -695.897619 0.0038 MDMin: 58 22:40:55 -695.897620 0.0037 MDMin: 59 22:40:55 -695.897622 0.0035 MDMin: 60 22:40:56 -695.897623 0.0034 MDMin: 61 22:40:56 -695.897625 0.0033 MDMin: 62 22:40:56 -695.897625 0.0034 MDMin: 63 22:40:57 -695.897626 0.0030 MDMin: 64 22:40:57 -695.897626 0.0030 MDMin: 65 22:40:57 -695.897627 0.0028 MDMin: 66 22:40:57 -695.897628 0.0028 MDMin: 67 22:40:58 -695.897628 0.0027 MDMin: 68 22:40:58 -695.897629 0.0041 MDMin: 69 22:40:58 -695.897629 0.0029 MDMin: 70 22:40:58 -695.897629 0.0026 MDMin: 71 22:40:59 -695.897630 0.0038 MDMin: 72 22:40:59 -695.897630 0.0024 MDMin: 73 22:40:59 -695.897630 0.0045 MDMin: 74 22:40:59 -695.897631 0.0031 MDMin: 75 22:41:00 -695.897631 0.0031 MDMin: 76 22:41:00 -695.897632 0.0026 MDMin: 77 22:41:00 -695.897632 0.0027 MDMin: 78 22:41:01 -695.897632 0.0023 MDMin: 79 22:41:01 -695.897633 0.0027 MDMin: 80 22:41:01 -695.897633 0.0026 MDMin: 81 22:41:01 -695.897633 0.0025 MDMin: 82 22:41:01 -695.897633 0.0024 MDMin: 83 22:41:02 -695.897634 0.0023 MDMin: 84 22:41:02 -695.897634 0.0022 MDMin: 85 22:41:02 -695.897634 0.0021 MDMin: 86 22:41:02 -695.897634 0.0020 MDMin: 87 22:41:03 -695.897635 0.0019 MDMin: 88 22:41:03 -695.897635 0.0018 MDMin: 89 22:41:03 -695.897635 0.0018 MDMin: 90 22:41:03 -695.897635 0.0016 MDMin: 91 22:41:03 -695.897636 0.0016 MDMin: 92 22:41:04 -695.897636 0.0016 MDMin: 93 22:41:04 -695.897636 0.0015 MDMin: 94 22:41:04 -695.897636 0.0015 MDMin: 95 22:41:04 -695.897636 0.0014 MDMin: 96 22:41:04 -695.897637 0.0014 MDMin: 97 22:41:05 -695.897637 0.0013 MDMin: 98 22:41:05 -695.897637 0.0013 MDMin: 99 22:41:05 -695.897637 0.0012 MDMin: 100 22:41:06 -695.897637 0.0011 MDMin: 101 22:41:06 -695.897638 0.0011 MDMin: 102 22:41:06 -695.897638 0.0011 MDMin: 103 22:41:06 -695.897638 0.0012 MDMin: 104 22:41:07 -695.897638 0.0012 MDMin: 105 22:41:07 -695.897638 0.0010 Optimization terminated successfully. Current function value: 695.897221 Iterations: 15 Function evaluations: 30 Formation Energy: 1.00164895199 Migration Energy: 0.060212867858 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:41:11 -1106.340431 0.3362 MDMin: 1 22:41:11 -1106.355844 0.3191 MDMin: 2 22:41:12 -1106.396580 0.2705 MDMin: 3 22:41:12 -1106.448993 0.2014 MDMin: 4 22:41:13 -1106.499213 0.1273 MDMin: 5 22:41:13 -1106.540821 0.0804 MDMin: 6 22:41:14 -1106.573593 0.0609 MDMin: 7 22:41:14 -1106.598940 0.0428 MDMin: 8 22:41:14 -1106.617219 0.0301 MDMin: 9 22:41:14 -1106.629040 0.0204 MDMin: 10 22:41:15 -1106.635042 0.0229 MDMin: 11 22:41:15 -1106.636221 0.0151 MDMin: 12 22:41:15 -1106.636348 0.0145 MDMin: 13 22:41:16 -1106.636548 0.0140 MDMin: 14 22:41:16 -1106.636807 0.0135 MDMin: 15 22:41:17 -1106.637114 0.0132 MDMin: 16 22:41:17 -1106.637457 0.0129 MDMin: 17 22:41:18 -1106.637824 0.0124 MDMin: 18 22:41:18 -1106.638202 0.0120 MDMin: 19 22:41:18 -1106.638577 0.0121 MDMin: 20 22:41:19 -1106.638938 0.0113 MDMin: 21 22:41:19 -1106.639290 0.0112 MDMin: 22 22:41:19 -1106.639603 0.0103 MDMin: 23 22:41:20 -1106.639874 0.0096 MDMin: 24 22:41:20 -1106.640110 0.0090 MDMin: 25 22:41:21 -1106.640288 0.0092 MDMin: 26 22:41:21 -1106.640390 0.0100 MDMin: 27 22:41:21 -1106.640456 0.0085 MDMin: 28 22:41:22 -1106.640490 0.0078 MDMin: 29 22:41:22 -1106.640519 0.0077 MDMin: 30 22:41:23 -1106.640549 0.0075 MDMin: 31 22:41:23 -1106.640578 0.0073 MDMin: 32 22:41:23 -1106.640605 0.0071 MDMin: 33 22:41:24 -1106.640631 0.0101 MDMin: 34 22:41:24 -1106.640654 0.0092 MDMin: 35 22:41:24 -1106.640675 0.0093 MDMin: 36 22:41:25 -1106.640692 0.0067 MDMin: 37 22:41:25 -1106.640707 0.0075 MDMin: 38 22:41:25 -1106.640718 0.0063 MDMin: 39 22:41:26 -1106.640724 0.0074 MDMin: 40 22:41:26 -1106.640727 0.0059 MDMin: 41 22:41:26 -1106.640730 0.0061 MDMin: 42 22:41:27 -1106.640733 0.0057 MDMin: 43 22:41:27 -1106.640736 0.0070 MDMin: 44 22:41:28 -1106.640739 0.0055 MDMin: 45 22:41:28 -1106.640742 0.0053 MDMin: 46 22:41:28 -1106.640745 0.0052 MDMin: 47 22:41:29 -1106.640747 0.0050 MDMin: 48 22:41:29 -1106.640750 0.0048 MDMin: 49 22:41:29 -1106.640752 0.0045 MDMin: 50 22:41:30 -1106.640754 0.0044 MDMin: 51 22:41:30 -1106.640755 0.0042 MDMin: 52 22:41:30 -1106.640756 0.0042 MDMin: 53 22:41:31 -1106.640756 0.0041 MDMin: 54 22:41:31 -1106.640757 0.0040 MDMin: 55 22:41:31 -1106.640758 0.0039 MDMin: 56 22:41:32 -1106.640758 0.0038 MDMin: 57 22:41:32 -1106.640759 0.0037 MDMin: 58 22:41:32 -1106.640760 0.0036 MDMin: 59 22:41:33 -1106.640760 0.0035 MDMin: 60 22:41:33 -1106.640761 0.0033 MDMin: 61 22:41:33 -1106.640764 0.0035 MDMin: 62 22:41:34 -1106.640765 0.0037 MDMin: 63 22:41:34 -1106.640765 0.0032 MDMin: 64 22:41:34 -1106.640765 0.0036 MDMin: 65 22:41:35 -1106.640767 0.0029 MDMin: 66 22:41:35 -1106.640768 0.0030 MDMin: 67 22:41:35 -1106.640769 0.0027 MDMin: 68 22:41:36 -1106.640769 0.0027 MDMin: 69 22:41:36 -1106.640770 0.0026 MDMin: 70 22:41:36 -1106.640770 0.0026 MDMin: 71 22:41:37 -1106.640770 0.0024 MDMin: 72 22:41:37 -1106.640771 0.0024 MDMin: 73 22:41:37 -1106.640771 0.0022 MDMin: 74 22:41:38 -1106.640772 0.0022 MDMin: 75 22:41:38 -1106.640772 0.0020 MDMin: 76 22:41:38 -1106.640772 0.0020 MDMin: 77 22:41:39 -1106.640773 0.0019 MDMin: 78 22:41:39 -1106.640773 0.0019 MDMin: 79 22:41:39 -1106.640773 0.0018 MDMin: 80 22:41:40 -1106.640773 0.0018 MDMin: 81 22:41:40 -1106.640774 0.0017 MDMin: 82 22:41:40 -1106.640774 0.0017 MDMin: 83 22:41:40 -1106.640774 0.0016 MDMin: 84 22:41:41 -1106.640775 0.0015 MDMin: 85 22:41:41 -1106.640775 0.0015 MDMin: 86 22:41:42 -1106.640775 0.0014 MDMin: 87 22:41:42 -1106.640776 0.0014 MDMin: 88 22:41:42 -1106.640776 0.0014 MDMin: 89 22:41:43 -1106.640776 0.0013 MDMin: 90 22:41:43 -1106.640776 0.0013 MDMin: 91 22:41:43 -1106.640776 0.0013 MDMin: 92 22:41:44 -1106.640777 0.0033 MDMin: 93 22:41:44 -1106.640777 0.0025 MDMin: 94 22:41:44 -1106.640777 0.0021 MDMin: 95 22:41:45 -1106.640777 0.0028 MDMin: 96 22:41:45 -1106.640777 0.0023 MDMin: 97 22:41:45 -1106.640778 0.0020 MDMin: 98 22:41:46 -1106.640778 0.0018 MDMin: 99 22:41:46 -1106.640778 0.0016 MDMin: 100 22:41:46 -1106.640778 0.0015 MDMin: 101 22:41:47 -1106.640778 0.0014 MDMin: 102 22:41:47 -1106.640779 0.0013 MDMin: 103 22:41:47 -1106.640779 0.0012 MDMin: 104 22:41:48 -1106.640779 0.0018 MDMin: 105 22:41:48 -1106.640779 0.0018 MDMin: 106 22:41:48 -1106.640780 0.0018 MDMin: 107 22:41:48 -1106.640780 0.0014 MDMin: 108 22:41:49 -1106.640780 0.0013 MDMin: 109 22:41:49 -1106.640780 0.0035 MDMin: 110 22:41:50 -1106.640780 0.0023 MDMin: 111 22:41:50 -1106.640780 0.0019 MDMin: 112 22:41:50 -1106.640780 0.0015 MDMin: 113 22:41:51 -1106.640781 0.0014 MDMin: 114 22:41:51 -1106.640781 0.0012 MDMin: 115 22:41:52 -1106.640781 0.0011 MDMin: 116 22:41:52 -1106.640781 0.0010 Optimization terminated successfully. Current function value: 1106.640342 Iterations: 15 Function evaluations: 30 Formation Energy: 0.996557393787 Migration Energy: 0.0590908003671 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.06166543908460653, 1.0125113098042675] [6, 0.06021286785801294, 1.0016489519917968] [7, 0.059090800367130214, 0.9965573937865884] [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: [0.06166543908460653, 0.06021286785801294] Fitting Results: (array([0.05821758, 0.43098267]), 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: [0.06021286785801294, 0.059090800367130214] Fitting Results: (array([0.0571824, 0.6545806]), 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: [0.06166543908460653, 0.06021286785801294, 0.059090800367130214] Fitting Results: (array([0.05775351, 0.4958851 ]), array([4.15635176e-08]), 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: [1.0125113098042675, 1.0016489519917968] Fitting Results: (array([0.98672813, 3.22289737]), 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: [1.0016489519917968, 0.9965573937865884] Fitting Results: (array([0.98789774, 2.97026271]), 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: [1.0125113098042675, 1.0016489519917968, 0.9965573937865884] Fitting Results: (array([0.98725246, 3.14956663]), array([5.30594342e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.05718240211492021, 0.0005879101373237554] Vacancy Formation Energy: [0.9878977357367851, 0.0006527769863558736] FIRE Uncertainty: 9.86885190741e-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" 0.05718240211492021 "source-unit" "eV" "source-std-uncert-value" 0.0005879101373237554 } "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" [ "bcc" ] } "host-a" { "source-value" 5.07968825102 "source-unit" "angstrom" } "host-b" { "source-value" 5.07968825102 "source-unit" "angstrom" } "host-c" { "source-value" 5.07968825102 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ba" ] } } { "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" 0.9878977357367851 "source-unit" "eV" "source-std-uncert-value" 0.0006527769863558736 } "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" [ "bcc" ] } "host-a" { "source-value" 5.07968825102 "source-unit" "angstrom" } "host-b" { "source-value" 5.07968825102 "source-unit" "angstrom" } "host-c" { "source-value" 5.07968825102 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ba" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.234148875864944 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.07968825102 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.07968825102 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.07968825102 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ba" ] } } ]