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 Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_004 bcc [5.079688191413879] 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 10:16:21 -401.279507 0.3360 MDMin: 1 10:16:22 -401.294867 0.3190 MDMin: 2 10:16:22 -401.335461 0.2709 MDMin: 3 10:16:23 -401.387673 0.2018 MDMin: 4 10:16:23 -401.437739 0.1281 MDMin: 5 10:16:24 -401.479189 0.0787 MDMin: 6 10:16:24 -401.511999 0.0608 MDMin: 7 10:16:25 -401.537386 0.0429 MDMin: 8 10:16:25 -401.555590 0.0308 MDMin: 9 10:16:26 -401.567439 0.0224 MDMin: 10 10:16:26 -401.573400 0.0185 MDMin: 11 10:16:26 -401.574440 0.0161 MDMin: 12 10:16:27 -401.574498 0.0157 MDMin: 13 10:16:27 -401.574655 0.0146 MDMin: 14 10:16:28 -401.574857 0.0142 MDMin: 15 10:16:28 -401.575090 0.0138 MDMin: 16 10:16:29 -401.575342 0.0134 MDMin: 17 10:16:29 -401.575606 0.0129 MDMin: 18 10:16:29 -401.575877 0.0124 MDMin: 19 10:16:30 -401.576150 0.0119 MDMin: 20 10:16:30 -401.576405 0.0114 MDMin: 21 10:16:31 -401.576636 0.0111 MDMin: 22 10:16:31 -401.576841 0.0105 MDMin: 23 10:16:31 -401.577014 0.0102 MDMin: 24 10:16:32 -401.577161 0.0132 MDMin: 25 10:16:32 -401.577274 0.0105 MDMin: 26 10:16:33 -401.577363 0.0113 MDMin: 27 10:16:33 -401.577425 0.0117 MDMin: 28 10:16:34 -401.577457 0.0098 MDMin: 29 10:16:35 -401.577483 0.0097 MDMin: 30 10:16:35 -401.577510 0.0094 MDMin: 31 10:16:36 -401.577536 0.0092 MDMin: 32 10:16:36 -401.577562 0.0089 MDMin: 33 10:16:37 -401.577588 0.0086 MDMin: 34 10:16:37 -401.577612 0.0082 MDMin: 35 10:16:38 -401.577635 0.0079 MDMin: 36 10:16:39 -401.577655 0.0073 MDMin: 37 10:16:39 -401.577673 0.0072 MDMin: 38 10:16:39 -401.577684 0.0069 MDMin: 39 10:16:40 -401.577690 0.0066 MDMin: 40 10:16:41 -401.577695 0.0062 MDMin: 41 10:16:41 -401.577701 0.0061 MDMin: 42 10:16:42 -401.577707 0.0059 MDMin: 43 10:16:42 -401.577712 0.0057 MDMin: 44 10:16:43 -401.577719 0.0077 MDMin: 45 10:16:44 -401.577725 0.0060 MDMin: 46 10:16:44 -401.577731 0.0063 MDMin: 47 10:16:45 -401.577736 0.0052 MDMin: 48 10:16:45 -401.577742 0.0068 MDMin: 49 10:16:46 -401.577746 0.0047 MDMin: 50 10:16:46 -401.577750 0.0052 MDMin: 51 10:16:46 -401.577753 0.0044 MDMin: 52 10:16:47 -401.577754 0.0044 MDMin: 53 10:16:47 -401.577756 0.0043 MDMin: 54 10:16:48 -401.577757 0.0042 MDMin: 55 10:16:49 -401.577759 0.0040 MDMin: 56 10:16:49 -401.577760 0.0039 MDMin: 57 10:16:50 -401.577762 0.0037 MDMin: 58 10:16:50 -401.577764 0.0036 MDMin: 59 10:16:51 -401.577765 0.0039 MDMin: 60 10:16:51 -401.577767 0.0032 MDMin: 61 10:16:52 -401.577768 0.0030 MDMin: 62 10:16:52 -401.577769 0.0029 MDMin: 63 10:16:53 -401.577770 0.0027 MDMin: 64 10:16:53 -401.577771 0.0027 MDMin: 65 10:16:54 -401.577771 0.0026 MDMin: 66 10:16:55 -401.577772 0.0025 MDMin: 67 10:16:55 -401.577772 0.0025 MDMin: 68 10:16:56 -401.577773 0.0024 MDMin: 69 10:16:57 -401.577774 0.0023 MDMin: 70 10:16:57 -401.577774 0.0022 MDMin: 71 10:16:58 -401.577775 0.0021 MDMin: 72 10:16:58 -401.577776 0.0020 MDMin: 73 10:16:59 -401.577776 0.0018 MDMin: 74 10:16:59 -401.577777 0.0018 MDMin: 75 10:16:59 -401.577777 0.0017 MDMin: 76 10:17:00 -401.577777 0.0017 MDMin: 77 10:17:01 -401.577778 0.0016 MDMin: 78 10:17:01 -401.577778 0.0034 MDMin: 79 10:17:01 -401.577778 0.0026 MDMin: 80 10:17:02 -401.577778 0.0022 MDMin: 81 10:17:03 -401.577778 0.0020 MDMin: 82 10:17:03 -401.577779 0.0018 MDMin: 83 10:17:04 -401.577779 0.0019 MDMin: 84 10:17:05 -401.577779 0.0022 MDMin: 85 10:17:06 -401.577780 0.0022 MDMin: 86 10:17:07 -401.577783 0.0013 MDMin: 87 10:17:07 -401.577784 0.0013 MDMin: 88 10:17:08 -401.577785 0.0012 MDMin: 89 10:17:08 -401.577786 0.0012 MDMin: 90 10:17:09 -401.577787 0.0012 MDMin: 91 10:17:09 -401.577787 0.0011 MDMin: 92 10:17:10 -401.577787 0.0022 MDMin: 93 10:17:10 -401.577788 0.0012 MDMin: 94 10:17:11 -401.577789 0.0011 MDMin: 95 10:17:12 -401.577789 0.0010 MDMin: 96 10:17:12 -401.577789 0.0010 MDMin: 97 10:17:13 -401.577790 0.0015 MDMin: 98 10:17:13 -401.577790 0.0010 Optimization terminated successfully. Current function value: 401.577358 Iterations: 15 Function evaluations: 30 Formation Energy: 1.012532933290231 Migration Energy: 0.061643875457320974 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:17:16 -695.598486 0.3360 MDMin: 1 10:17:17 -695.613862 0.3190 MDMin: 2 10:17:18 -695.654464 0.2709 MDMin: 3 10:17:19 -695.706672 0.2016 MDMin: 4 10:17:20 -695.756736 0.1278 MDMin: 5 10:17:20 -695.798207 0.0785 MDMin: 6 10:17:21 -695.830976 0.0605 MDMin: 7 10:17:22 -695.856257 0.0436 MDMin: 8 10:17:23 -695.874506 0.0295 MDMin: 9 10:17:24 -695.886473 0.0211 MDMin: 10 10:17:26 -695.892597 0.0209 MDMin: 11 10:17:27 -695.893728 0.0146 MDMin: 12 10:17:28 -695.893772 0.0144 MDMin: 13 10:17:29 -695.893898 0.0143 MDMin: 14 10:17:29 -695.894093 0.0140 MDMin: 15 10:17:30 -695.894342 0.0137 MDMin: 16 10:17:30 -695.894634 0.0134 MDMin: 17 10:17:31 -695.894955 0.0130 MDMin: 18 10:17:32 -695.895296 0.0125 MDMin: 19 10:17:33 -695.895639 0.0120 MDMin: 20 10:17:34 -695.895972 0.0115 MDMin: 21 10:17:35 -695.896284 0.0110 MDMin: 22 10:17:35 -695.896565 0.0104 MDMin: 23 10:17:36 -695.896811 0.0098 MDMin: 24 10:17:37 -695.897014 0.0092 MDMin: 25 10:17:39 -695.897178 0.0086 MDMin: 26 10:17:39 -695.897320 0.0087 MDMin: 27 10:17:40 -695.897399 0.0100 MDMin: 28 10:17:41 -695.897441 0.0101 MDMin: 29 10:17:42 -695.897457 0.0103 MDMin: 30 10:17:43 -695.897472 0.0093 MDMin: 31 10:17:43 -695.897487 0.0088 MDMin: 32 10:17:43 -695.897502 0.0085 MDMin: 33 10:17:43 -695.897517 0.0083 MDMin: 34 10:17:44 -695.897531 0.0083 MDMin: 35 10:17:44 -695.897545 0.0077 MDMin: 36 10:17:44 -695.897557 0.0079 MDMin: 37 10:17:44 -695.897568 0.0072 MDMin: 38 10:17:45 -695.897577 0.0067 MDMin: 39 10:17:45 -695.897585 0.0067 MDMin: 40 10:17:46 -695.897591 0.0063 MDMin: 41 10:17:46 -695.897596 0.0063 MDMin: 42 10:17:47 -695.897598 0.0059 MDMin: 43 10:17:48 -695.897600 0.0057 MDMin: 44 10:17:49 -695.897602 0.0056 MDMin: 45 10:17:49 -695.897604 0.0055 MDMin: 46 10:17:50 -695.897606 0.0053 MDMin: 47 10:17:51 -695.897607 0.0052 MDMin: 48 10:17:52 -695.897609 0.0050 MDMin: 49 10:17:53 -695.897611 0.0048 MDMin: 50 10:17:53 -695.897613 0.0046 MDMin: 51 10:17:54 -695.897614 0.0044 MDMin: 52 10:17:54 -695.897616 0.0042 MDMin: 53 10:17:55 -695.897616 0.0042 MDMin: 54 10:17:56 -695.897617 0.0041 MDMin: 55 10:17:56 -695.897617 0.0040 MDMin: 56 10:17:57 -695.897618 0.0039 MDMin: 57 10:17:58 -695.897619 0.0038 MDMin: 58 10:17:59 -695.897620 0.0037 MDMin: 59 10:17:59 -695.897622 0.0035 MDMin: 60 10:18:00 -695.897623 0.0034 MDMin: 61 10:18:01 -695.897624 0.0033 MDMin: 62 10:18:02 -695.897625 0.0034 MDMin: 63 10:18:03 -695.897626 0.0030 MDMin: 64 10:18:04 -695.897626 0.0030 MDMin: 65 10:18:05 -695.897627 0.0028 MDMin: 66 10:18:05 -695.897628 0.0028 MDMin: 67 10:18:06 -695.897628 0.0027 MDMin: 68 10:18:07 -695.897629 0.0041 MDMin: 69 10:18:08 -695.897629 0.0029 MDMin: 70 10:18:09 -695.897629 0.0026 MDMin: 71 10:18:09 -695.897630 0.0038 MDMin: 72 10:18:10 -695.897630 0.0024 MDMin: 73 10:18:11 -695.897631 0.0045 MDMin: 74 10:18:12 -695.897631 0.0031 MDMin: 75 10:18:13 -695.897631 0.0031 MDMin: 76 10:18:13 -695.897632 0.0026 MDMin: 77 10:18:14 -695.897632 0.0027 MDMin: 78 10:18:15 -695.897632 0.0023 MDMin: 79 10:18:16 -695.897633 0.0024 MDMin: 80 10:18:16 -695.897633 0.0026 MDMin: 81 10:18:17 -695.897633 0.0025 MDMin: 82 10:18:18 -695.897633 0.0024 MDMin: 83 10:18:19 -695.897634 0.0023 MDMin: 84 10:18:20 -695.897634 0.0022 MDMin: 85 10:18:21 -695.897634 0.0021 MDMin: 86 10:18:22 -695.897634 0.0020 MDMin: 87 10:18:22 -695.897635 0.0019 MDMin: 88 10:18:23 -695.897635 0.0017 MDMin: 89 10:18:24 -695.897635 0.0018 MDMin: 90 10:18:25 -695.897635 0.0016 MDMin: 91 10:18:26 -695.897636 0.0016 MDMin: 92 10:18:27 -695.897636 0.0016 MDMin: 93 10:18:28 -695.897636 0.0015 MDMin: 94 10:18:29 -695.897636 0.0015 MDMin: 95 10:18:30 -695.897636 0.0014 MDMin: 96 10:18:30 -695.897637 0.0014 MDMin: 97 10:18:32 -695.897637 0.0013 MDMin: 98 10:18:33 -695.897637 0.0013 MDMin: 99 10:18:34 -695.897637 0.0012 MDMin: 100 10:18:35 -695.897637 0.0012 MDMin: 101 10:18:35 -695.897638 0.0011 MDMin: 102 10:18:36 -695.897638 0.0011 MDMin: 103 10:18:37 -695.897638 0.0012 MDMin: 104 10:18:38 -695.897638 0.0010 MDMin: 105 10:18:38 -695.897638 0.0010 Optimization terminated successfully. Current function value: 695.897221 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0016643933854539 Migration Energy: 0.06019737821122817 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:18:42 -1106.340476 0.3361 MDMin: 1 10:18:43 -1106.355902 0.3190 MDMin: 2 10:18:44 -1106.396664 0.2707 MDMin: 3 10:18:44 -1106.449105 0.2013 MDMin: 4 10:18:45 -1106.499392 0.1274 MDMin: 5 10:18:45 -1106.541008 0.0805 MDMin: 6 10:18:46 -1106.573790 0.0609 MDMin: 7 10:18:46 -1106.599093 0.0428 MDMin: 8 10:18:47 -1106.617360 0.0300 MDMin: 9 10:18:48 -1106.629122 0.0201 MDMin: 10 10:18:49 -1106.635051 0.0219 MDMin: 11 10:18:50 -1106.636187 0.0142 MDMin: 12 10:18:50 -1106.636495 0.0138 MDMin: 13 10:18:51 -1106.636852 0.0135 MDMin: 14 10:18:52 -1106.637245 0.0131 MDMin: 15 10:18:52 -1106.637660 0.0126 MDMin: 16 10:18:53 -1106.638078 0.0121 MDMin: 17 10:18:54 -1106.638491 0.0123 MDMin: 18 10:18:55 -1106.638884 0.0113 MDMin: 19 10:18:56 -1106.639262 0.0113 MDMin: 20 10:18:56 -1106.639593 0.0103 MDMin: 21 10:18:57 -1106.639880 0.0096 MDMin: 22 10:18:58 -1106.640119 0.0092 MDMin: 23 10:18:59 -1106.640290 0.0092 MDMin: 24 10:18:59 -1106.640378 0.0094 MDMin: 25 10:19:00 -1106.640419 0.0081 MDMin: 26 10:19:01 -1106.640454 0.0080 MDMin: 27 10:19:01 -1106.640489 0.0078 MDMin: 28 10:19:02 -1106.640525 0.0076 MDMin: 29 10:19:03 -1106.640557 0.0074 MDMin: 30 10:19:04 -1106.640590 0.0072 MDMin: 31 10:19:05 -1106.640619 0.0102 MDMin: 32 10:19:05 -1106.640646 0.0093 MDMin: 33 10:19:06 -1106.640669 0.0094 MDMin: 34 10:19:08 -1106.640688 0.0068 MDMin: 35 10:19:09 -1106.640703 0.0077 MDMin: 36 10:19:10 -1106.640714 0.0062 MDMin: 37 10:19:11 -1106.640719 0.0066 MDMin: 38 10:19:12 -1106.640723 0.0061 MDMin: 39 10:19:13 -1106.640726 0.0059 MDMin: 40 10:19:14 -1106.640730 0.0061 MDMin: 41 10:19:15 -1106.640733 0.0057 MDMin: 42 10:19:16 -1106.640737 0.0070 MDMin: 43 10:19:17 -1106.640740 0.0054 MDMin: 44 10:19:19 -1106.640743 0.0053 MDMin: 45 10:19:20 -1106.640746 0.0051 MDMin: 46 10:19:21 -1106.640749 0.0049 MDMin: 47 10:19:22 -1106.640751 0.0047 MDMin: 48 10:19:23 -1106.640753 0.0045 MDMin: 49 10:19:24 -1106.640754 0.0044 MDMin: 50 10:19:25 -1106.640755 0.0043 MDMin: 51 10:19:26 -1106.640756 0.0042 MDMin: 52 10:19:27 -1106.640756 0.0041 MDMin: 53 10:19:28 -1106.640757 0.0040 MDMin: 54 10:19:29 -1106.640758 0.0039 MDMin: 55 10:19:29 -1106.640759 0.0038 MDMin: 56 10:19:30 -1106.640759 0.0037 MDMin: 57 10:19:31 -1106.640760 0.0035 MDMin: 58 10:19:32 -1106.640761 0.0034 MDMin: 59 10:19:33 -1106.640762 0.0032 MDMin: 60 10:19:34 -1106.640765 0.0034 MDMin: 61 10:19:35 -1106.640765 0.0036 MDMin: 62 10:19:35 -1106.640767 0.0030 MDMin: 63 10:19:36 -1106.640768 0.0031 MDMin: 64 10:19:37 -1106.640768 0.0030 MDMin: 65 10:19:38 -1106.640769 0.0030 MDMin: 66 10:19:39 -1106.640769 0.0029 MDMin: 67 10:19:40 -1106.640769 0.0028 MDMin: 68 10:19:40 -1106.640770 0.0027 MDMin: 69 10:19:41 -1106.640770 0.0026 MDMin: 70 10:19:42 -1106.640771 0.0025 MDMin: 71 10:19:43 -1106.640771 0.0024 MDMin: 72 10:19:44 -1106.640772 0.0023 MDMin: 73 10:19:45 -1106.640772 0.0021 MDMin: 74 10:19:45 -1106.640772 0.0020 MDMin: 75 10:19:46 -1106.640771 0.0019 MDMin: 76 10:19:47 -1106.640773 0.0019 MDMin: 77 10:19:48 -1106.640774 0.0018 MDMin: 78 10:19:49 -1106.640774 0.0018 MDMin: 79 10:19:51 -1106.640774 0.0017 MDMin: 80 10:19:51 -1106.640774 0.0017 MDMin: 81 10:19:52 -1106.640775 0.0016 MDMin: 82 10:19:54 -1106.640775 0.0016 MDMin: 83 10:19:55 -1106.640775 0.0015 MDMin: 84 10:19:56 -1106.640775 0.0015 MDMin: 85 10:19:57 -1106.640776 0.0014 MDMin: 86 10:19:58 -1106.640776 0.0014 MDMin: 87 10:19:59 -1106.640776 0.0013 MDMin: 88 10:20:00 -1106.640776 0.0013 MDMin: 89 10:20:01 -1106.640776 0.0033 MDMin: 90 10:20:03 -1106.640777 0.0023 MDMin: 91 10:20:04 -1106.640778 0.0030 MDMin: 92 10:20:05 -1106.640778 0.0024 MDMin: 93 10:20:07 -1106.640778 0.0021 MDMin: 94 10:20:08 -1106.640778 0.0018 MDMin: 95 10:20:09 -1106.640778 0.0017 MDMin: 96 10:20:10 -1106.640779 0.0015 MDMin: 97 10:20:11 -1106.640779 0.0014 MDMin: 98 10:20:12 -1106.640779 0.0013 MDMin: 99 10:20:12 -1106.640779 0.0012 MDMin: 100 10:20:14 -1106.640779 0.0018 MDMin: 101 10:20:15 -1106.640780 0.0012 MDMin: 102 10:20:16 -1106.640780 0.0018 MDMin: 103 10:20:17 -1106.640780 0.0014 MDMin: 104 10:20:18 -1106.640780 0.0013 MDMin: 105 10:20:19 -1106.640780 0.0035 MDMin: 106 10:20:20 -1106.640781 0.0024 MDMin: 107 10:20:21 -1106.640781 0.0019 MDMin: 108 10:20:22 -1106.640781 0.0016 MDMin: 109 10:20:23 -1106.640781 0.0014 MDMin: 110 10:20:24 -1106.640781 0.0012 MDMin: 111 10:20:25 -1106.640781 0.0011 MDMin: 112 10:20:26 -1106.640782 0.0010 MDMin: 113 10:20:27 -1106.640782 0.0017 MDMin: 114 10:20:27 -1106.640782 0.0009 Optimization terminated successfully. Current function value: 1106.640342 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9966560333625694 Migration Energy: 0.05899191964545025 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.061643875457320974, 1.012532933290231] [6, 0.06019737821122817, 1.0016643933854539] [7, 0.05899191964545025, 0.9966560333625694] [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: [0.061643875457320974, 0.06019737821122817] Fitting Results: (array([0.05821043, 0.4291805 ]), 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: [0.06019737821122817, 0.05899191964545025] Fitting Results: (array([0.05694169, 0.70322846]), 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: [0.061643875457320974, 0.06019737821122817, 0.05899191964545025] Fitting Results: (array([0.05764166, 0.50872676]), array([6.24352535e-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: [1.012532933290231, 1.0016643933854539] Fitting Results: (array([0.98673508, 3.22473162]), 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: [1.0016643933854539, 0.9966560333625694] Fitting Results: (array([0.98813788, 2.92172738]), 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: [1.012532933290231, 1.0016643933854539, 0.9966560333625694] Fitting Results: (array([0.98736395, 3.1367804 ]), array([7.63262897e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.05694169090365475, 0.0006999672372140428] Vacancy Formation Energy: [0.9881378777330966, 0.0007739267338795486] 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" 0.05694169090365475 "source-unit" "eV" "source-std-uncert-value" 0.0006999672372140428 } "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" 5.079688191413879 "source-unit" "angstrom" } "host-b" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "host-c" { "source-value" 5.079688191413879 "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" 0.9881378777330966 "source-unit" "eV" "source-std-uncert-value" 0.0007739267338795486 } "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" 5.079688191413879 "source-unit" "angstrom" } "host-b" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "host-c" { "source-value" 5.079688191413879 "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" -3.23414887586495 "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" 5.079688191413879 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.079688191413879 "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" ] } } ]