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: Al EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 fcc [3.9946166351437573] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 16:40:06 -835.867571 0.9612 MDMin: 1 16:40:06 -835.940074 0.8346 MDMin: 2 16:40:06 -836.089338 0.5137 MDMin: 3 16:40:06 -836.196904 0.1679 MDMin: 4 16:40:07 -836.245256 0.0579 MDMin: 5 16:40:07 -836.264568 0.0497 MDMin: 6 16:40:07 -836.270259 0.0609 MDMin: 7 16:40:07 -836.271581 0.0400 MDMin: 8 16:40:07 -836.273061 0.0196 MDMin: 9 16:40:08 -836.274561 0.0165 MDMin: 10 16:40:08 -836.276197 0.0146 MDMin: 11 16:40:09 -836.277860 0.0131 MDMin: 12 16:40:09 -836.279528 0.0140 MDMin: 13 16:40:09 -836.280966 0.0236 MDMin: 14 16:40:10 -836.281483 0.0205 MDMin: 15 16:40:10 -836.281610 0.0134 MDMin: 16 16:40:10 -836.281864 0.0094 MDMin: 17 16:40:10 -836.282208 0.0090 MDMin: 18 16:40:10 -836.282619 0.0085 MDMin: 19 16:40:10 -836.283082 0.0081 MDMin: 20 16:40:11 -836.283584 0.0075 MDMin: 21 16:40:11 -836.284031 0.0145 MDMin: 22 16:40:11 -836.284250 0.0135 MDMin: 23 16:40:12 -836.284313 0.0068 MDMin: 24 16:40:12 -836.284435 0.0063 MDMin: 25 16:40:12 -836.284590 0.0061 MDMin: 26 16:40:13 -836.284773 0.0058 MDMin: 27 16:40:13 -836.284989 0.0055 MDMin: 28 16:40:14 -836.285203 0.0055 MDMin: 29 16:40:14 -836.285406 0.0077 MDMin: 30 16:40:15 -836.285492 0.0058 MDMin: 31 16:40:15 -836.285540 0.0045 MDMin: 32 16:40:16 -836.285607 0.0044 MDMin: 33 16:40:16 -836.285692 0.0042 MDMin: 34 16:40:16 -836.285794 0.0040 MDMin: 35 16:40:16 -836.285900 0.0037 MDMin: 36 16:40:16 -836.286019 0.0037 MDMin: 37 16:40:17 -836.286131 0.0052 MDMin: 38 16:40:17 -836.286212 0.0066 MDMin: 39 16:40:17 -836.286228 0.0044 MDMin: 40 16:40:17 -836.286255 0.0029 MDMin: 41 16:40:17 -836.286286 0.0026 MDMin: 42 16:40:18 -836.286324 0.0026 MDMin: 43 16:40:18 -836.286362 0.0024 MDMin: 44 16:40:18 -836.286409 0.0024 MDMin: 45 16:40:19 -836.286450 0.0031 MDMin: 46 16:40:19 -836.286485 0.0049 MDMin: 47 16:40:20 -836.286494 0.0021 MDMin: 48 16:40:20 -836.286507 0.0021 MDMin: 49 16:40:20 -836.286524 0.0019 MDMin: 50 16:40:21 -836.286543 0.0020 MDMin: 51 16:40:21 -836.286562 0.0019 MDMin: 52 16:40:21 -836.286613 0.0020 MDMin: 53 16:40:21 -836.286625 0.0017 MDMin: 54 16:40:21 -836.286634 0.0017 MDMin: 55 16:40:21 -836.286641 0.0018 MDMin: 56 16:40:21 -836.286653 0.0016 MDMin: 57 16:40:22 -836.286664 0.0017 MDMin: 58 16:40:22 -836.286677 0.0018 MDMin: 59 16:40:22 -836.286689 0.0020 MDMin: 60 16:40:22 -836.286698 0.0017 MDMin: 61 16:40:22 -836.286704 0.0015 MDMin: 62 16:40:23 -836.286709 0.0014 MDMin: 63 16:40:23 -836.286716 0.0014 MDMin: 64 16:40:23 -836.286722 0.0014 MDMin: 65 16:40:24 -836.286729 0.0015 MDMin: 66 16:40:24 -836.286735 0.0016 MDMin: 67 16:40:24 -836.286742 0.0016 MDMin: 68 16:40:24 -836.286746 0.0014 MDMin: 69 16:40:25 -836.286752 0.0012 MDMin: 70 16:40:26 -836.286754 0.0012 MDMin: 71 16:40:26 -836.286759 0.0012 MDMin: 72 16:40:27 -836.286762 0.0012 MDMin: 73 16:40:27 -836.286767 0.0011 MDMin: 74 16:40:28 -836.286769 0.0012 MDMin: 75 16:40:29 -836.286774 0.0012 MDMin: 76 16:40:30 -836.286776 0.0011 MDMin: 77 16:40:31 -836.286779 0.0011 MDMin: 78 16:40:32 -836.286782 0.0011 MDMin: 79 16:40:32 -836.286784 0.0010 MDMin: 80 16:40:33 -836.286786 0.0011 MDMin: 81 16:40:33 -836.286788 0.0010 MDMin: 82 16:40:34 -836.286790 0.0010 MDMin: 83 16:40:34 -836.286792 0.0010 Optimization terminated successfully. Current function value: 836.283464 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9519600764922416 Migration Energy: 0.4042786152268718 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:40:36 -1637.373654 0.9620 MDMin: 1 16:40:37 -1637.446231 0.8355 MDMin: 2 16:40:38 -1637.595723 0.5140 MDMin: 3 16:40:39 -1637.703291 0.1677 MDMin: 4 16:40:40 -1637.751538 0.0576 MDMin: 5 16:40:40 -1637.770728 0.0498 MDMin: 6 16:40:42 -1637.776246 0.0594 MDMin: 7 16:40:42 -1637.777467 0.0406 MDMin: 8 16:40:43 -1637.778852 0.0199 MDMin: 9 16:40:44 -1637.780250 0.0168 MDMin: 10 16:40:44 -1637.781750 0.0147 MDMin: 11 16:40:45 -1637.783266 0.0132 MDMin: 12 16:40:45 -1637.784787 0.0136 MDMin: 13 16:40:46 -1637.786128 0.0212 MDMin: 14 16:40:46 -1637.786679 0.0225 MDMin: 15 16:40:47 -1637.786787 0.0148 MDMin: 16 16:40:48 -1637.787020 0.0087 MDMin: 17 16:40:49 -1637.787344 0.0083 MDMin: 18 16:40:50 -1637.787744 0.0078 MDMin: 19 16:40:51 -1637.788194 0.0076 MDMin: 20 16:40:52 -1637.788701 0.0071 MDMin: 21 16:40:53 -1637.789197 0.0121 MDMin: 22 16:40:53 -1637.789543 0.0187 MDMin: 23 16:40:54 -1637.789634 0.0064 MDMin: 24 16:40:54 -1637.789797 0.0061 MDMin: 25 16:40:55 -1637.789991 0.0060 MDMin: 26 16:40:56 -1637.790220 0.0057 MDMin: 27 16:40:56 -1637.790476 0.0056 MDMin: 28 16:40:57 -1637.790721 0.0069 MDMin: 29 16:40:58 -1637.790904 0.0070 MDMin: 30 16:40:58 -1637.790986 0.0049 MDMin: 31 16:40:59 -1637.791085 0.0048 MDMin: 32 16:41:00 -1637.791211 0.0046 MDMin: 33 16:41:01 -1637.791359 0.0044 MDMin: 34 16:41:02 -1637.791521 0.0041 MDMin: 35 16:41:02 -1637.791693 0.0042 MDMin: 36 16:41:03 -1637.791828 0.0053 MDMin: 37 16:41:04 -1637.791883 0.0037 MDMin: 38 16:41:04 -1637.791940 0.0036 MDMin: 39 16:41:05 -1637.792007 0.0034 MDMin: 40 16:41:06 -1637.792090 0.0033 MDMin: 41 16:41:06 -1637.792182 0.0032 MDMin: 42 16:41:07 -1637.792277 0.0031 MDMin: 43 16:41:08 -1637.792360 0.0045 MDMin: 44 16:41:09 -1637.792452 0.0028 MDMin: 45 16:41:10 -1637.792486 0.0027 MDMin: 46 16:41:11 -1637.792524 0.0026 MDMin: 47 16:41:12 -1637.792573 0.0025 MDMin: 48 16:41:14 -1637.792627 0.0024 MDMin: 49 16:41:15 -1637.792684 0.0024 MDMin: 50 16:41:15 -1637.792735 0.0036 MDMin: 51 16:41:16 -1637.792761 0.0023 MDMin: 52 16:41:16 -1637.792779 0.0021 MDMin: 53 16:41:17 -1637.792802 0.0020 MDMin: 54 16:41:19 -1637.792831 0.0019 MDMin: 55 16:41:20 -1637.792864 0.0019 MDMin: 56 16:41:21 -1637.792900 0.0022 MDMin: 57 16:41:22 -1637.792935 0.0028 MDMin: 58 16:41:23 -1637.792964 0.0026 MDMin: 59 16:41:24 -1637.792977 0.0016 MDMin: 60 16:41:25 -1637.792991 0.0017 MDMin: 61 16:41:26 -1637.793007 0.0016 MDMin: 62 16:41:27 -1637.793027 0.0016 MDMin: 63 16:41:29 -1637.793078 0.0019 MDMin: 64 16:41:30 -1637.793131 0.0024 MDMin: 65 16:41:30 -1637.793150 0.0026 MDMin: 66 16:41:31 -1637.793163 0.0015 MDMin: 67 16:41:33 -1637.793170 0.0015 MDMin: 68 16:41:35 -1637.793179 0.0014 MDMin: 69 16:41:36 -1637.793189 0.0014 MDMin: 70 16:41:37 -1637.793202 0.0015 MDMin: 71 16:41:38 -1637.793214 0.0017 MDMin: 72 16:41:39 -1637.793226 0.0018 MDMin: 73 16:41:40 -1637.793234 0.0014 MDMin: 74 16:41:40 -1637.793240 0.0013 MDMin: 75 16:41:41 -1637.793246 0.0013 MDMin: 76 16:41:43 -1637.793253 0.0013 MDMin: 77 16:41:44 -1637.793261 0.0014 MDMin: 78 16:41:44 -1637.793269 0.0016 MDMin: 79 16:41:45 -1637.793277 0.0017 MDMin: 80 16:41:46 -1637.793284 0.0015 MDMin: 81 16:41:47 -1637.793290 0.0013 MDMin: 82 16:41:48 -1637.793294 0.0012 MDMin: 83 16:41:49 -1637.793299 0.0012 MDMin: 84 16:41:50 -1637.793303 0.0013 MDMin: 85 16:41:50 -1637.793309 0.0013 MDMin: 86 16:41:51 -1637.793313 0.0014 MDMin: 87 16:41:52 -1637.793319 0.0014 MDMin: 88 16:41:53 -1637.793323 0.0013 MDMin: 89 16:41:53 -1637.793327 0.0012 MDMin: 90 16:41:54 -1637.793330 0.0012 MDMin: 91 16:41:55 -1637.793334 0.0012 MDMin: 92 16:41:56 -1637.793336 0.0012 MDMin: 93 16:41:56 -1637.793340 0.0012 MDMin: 94 16:41:57 -1637.793342 0.0012 MDMin: 95 16:41:58 -1637.793346 0.0010 Optimization terminated successfully. Current function value: 1637.790015 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9518825836203177 Migration Energy: 0.40403089978667595 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:42:00 -2833.063250 0.9620 MDMin: 1 16:42:01 -2833.135834 0.8355 MDMin: 2 16:42:02 -2833.285339 0.5140 MDMin: 3 16:42:03 -2833.392913 0.1677 MDMin: 4 16:42:03 -2833.441162 0.0576 MDMin: 5 16:42:04 -2833.460353 0.0498 MDMin: 6 16:42:05 -2833.465847 0.0595 MDMin: 7 16:42:06 -2833.467055 0.0411 MDMin: 8 16:42:07 -2833.468439 0.0199 MDMin: 9 16:42:08 -2833.469830 0.0169 MDMin: 10 16:42:09 -2833.471316 0.0147 MDMin: 11 16:42:10 -2833.472811 0.0132 MDMin: 12 16:42:11 -2833.474300 0.0135 MDMin: 13 16:42:12 -2833.475596 0.0213 MDMin: 14 16:42:13 -2833.476107 0.0212 MDMin: 15 16:42:14 -2833.476205 0.0146 MDMin: 16 16:42:15 -2833.476418 0.0086 MDMin: 17 16:42:16 -2833.476718 0.0082 MDMin: 18 16:42:16 -2833.477089 0.0078 MDMin: 19 16:42:17 -2833.477510 0.0073 MDMin: 20 16:42:18 -2833.477969 0.0068 MDMin: 21 16:42:19 -2833.478446 0.0106 MDMin: 22 16:42:19 -2833.478790 0.0174 MDMin: 23 16:42:20 -2833.478895 0.0059 MDMin: 24 16:42:21 -2833.479053 0.0057 MDMin: 25 16:42:22 -2833.479250 0.0055 MDMin: 26 16:42:22 -2833.479474 0.0052 MDMin: 27 16:42:23 -2833.479728 0.0051 MDMin: 28 16:42:24 -2833.479996 0.0059 MDMin: 29 16:42:25 -2833.480216 0.0095 MDMin: 30 16:42:26 -2833.480309 0.0045 MDMin: 31 16:42:27 -2833.480391 0.0043 MDMin: 32 16:42:28 -2833.480493 0.0041 MDMin: 33 16:42:29 -2833.480617 0.0040 MDMin: 34 16:42:30 -2833.480763 0.0038 MDMin: 35 16:42:31 -2833.480917 0.0037 MDMin: 36 16:42:31 -2833.481076 0.0040 MDMin: 37 16:42:32 -2833.481178 0.0040 MDMin: 38 16:42:33 -2833.481221 0.0033 MDMin: 39 16:42:33 -2833.481281 0.0031 MDMin: 40 16:42:34 -2833.481352 0.0031 MDMin: 41 16:42:35 -2833.481443 0.0029 MDMin: 42 16:42:35 -2833.481539 0.0029 MDMin: 43 16:42:36 -2833.481649 0.0031 MDMin: 44 16:42:36 -2833.481788 0.0038 MDMin: 45 16:42:37 -2833.481877 0.0039 MDMin: 46 16:42:38 -2833.481900 0.0025 MDMin: 47 16:42:39 -2833.481937 0.0024 MDMin: 48 16:42:39 -2833.481983 0.0023 MDMin: 49 16:42:40 -2833.482034 0.0023 MDMin: 50 16:42:40 -2833.482095 0.0022 MDMin: 51 16:42:41 -2833.482158 0.0023 MDMin: 52 16:42:42 -2833.482217 0.0028 MDMin: 53 16:42:42 -2833.482250 0.0023 MDMin: 54 16:42:43 -2833.482269 0.0019 MDMin: 55 16:42:44 -2833.482295 0.0019 MDMin: 56 16:42:44 -2833.482326 0.0018 MDMin: 57 16:42:45 -2833.482364 0.0018 MDMin: 58 16:42:46 -2833.482405 0.0020 MDMin: 59 16:42:46 -2833.482447 0.0027 MDMin: 60 16:42:47 -2833.482480 0.0042 MDMin: 61 16:42:48 -2833.482496 0.0016 MDMin: 62 16:42:48 -2833.482515 0.0016 MDMin: 63 16:42:49 -2833.482563 0.0016 MDMin: 64 16:42:49 -2833.482591 0.0015 MDMin: 65 16:42:50 -2833.482618 0.0015 MDMin: 66 16:42:50 -2833.482651 0.0016 MDMin: 67 16:42:51 -2833.482678 0.0019 MDMin: 68 16:42:51 -2833.482695 0.0016 MDMin: 69 16:42:52 -2833.482705 0.0014 MDMin: 70 16:42:53 -2833.482718 0.0013 MDMin: 71 16:42:53 -2833.482733 0.0013 MDMin: 72 16:42:54 -2833.482751 0.0016 MDMin: 73 16:42:55 -2833.482771 0.0019 MDMin: 74 16:42:55 -2833.482791 0.0024 MDMin: 75 16:42:56 -2833.482810 0.0027 MDMin: 76 16:42:57 -2833.482823 0.0016 MDMin: 77 16:42:58 -2833.482831 0.0012 MDMin: 78 16:42:58 -2833.482839 0.0012 MDMin: 79 16:42:59 -2833.482849 0.0013 MDMin: 80 16:43:00 -2833.482861 0.0015 MDMin: 81 16:43:00 -2833.482874 0.0017 MDMin: 82 16:43:01 -2833.482885 0.0019 MDMin: 83 16:43:01 -2833.482896 0.0015 MDMin: 84 16:43:01 -2833.482901 0.0011 MDMin: 85 16:43:02 -2833.482908 0.0011 MDMin: 86 16:43:03 -2833.482914 0.0012 MDMin: 87 16:43:03 -2833.482923 0.0013 MDMin: 88 16:43:04 -2833.482930 0.0015 MDMin: 89 16:43:05 -2833.482940 0.0016 MDMin: 90 16:43:05 -2833.482947 0.0015 MDMin: 91 16:43:06 -2833.482953 0.0011 MDMin: 92 16:43:06 -2833.482957 0.0011 MDMin: 93 16:43:07 -2833.482964 0.0011 MDMin: 94 16:43:07 -2833.482983 0.0012 MDMin: 95 16:43:08 -2833.482990 0.0013 MDMin: 96 16:43:09 -2833.482995 0.0013 MDMin: 97 16:43:09 -2833.483001 0.0013 MDMin: 98 16:43:09 -2833.483005 0.0013 MDMin: 99 16:43:10 -2833.483010 0.0012 MDMin: 100 16:43:11 -2833.483014 0.0012 MDMin: 101 16:43:11 -2833.483018 0.0012 MDMin: 102 16:43:12 -2833.483022 0.0012 MDMin: 103 16:43:12 -2833.483026 0.0013 MDMin: 104 16:43:12 -2833.483030 0.0013 MDMin: 105 16:43:13 -2833.483034 0.0013 MDMin: 106 16:43:13 -2833.483038 0.0012 MDMin: 107 16:43:13 -2833.483041 0.0012 MDMin: 108 16:43:14 -2833.483045 0.0012 MDMin: 109 16:43:14 -2833.483048 0.0012 MDMin: 110 16:43:15 -2833.483051 0.0012 MDMin: 111 16:43:16 -2833.483054 0.0012 MDMin: 112 16:43:16 -2833.483058 0.0012 MDMin: 113 16:43:17 -2833.483060 0.0012 MDMin: 114 16:43:17 -2833.483063 0.0012 MDMin: 115 16:43:18 -2833.483065 0.0012 MDMin: 116 16:43:18 -2833.483068 0.0012 MDMin: 117 16:43:18 -2833.483070 0.0011 MDMin: 118 16:43:19 -2833.483073 0.0011 MDMin: 119 16:43:19 -2833.483074 0.0011 MDMin: 120 16:43:19 -2833.483077 0.0009 Optimization terminated successfully. Current function value: 2833.479720 Iterations: 15 Function evaluations: 30 Formation Energy: 0.951878024974576 Migration Energy: 0.40394480877967 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.4042786152268718, 0.9519600764922416] [5, 0.40403089978667595, 0.9518825836203177] [6, 0.40394480877967, 0.951878024974576] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.4042786152268718, 0.40403089978667595] Fitting Results: (array([0.403771 , 0.03248727]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.40403089978667595, 0.40394480877967] Fitting Results: (array([0.40382655, 0.02554349]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.4042786152268718, 0.40403089978667595, 0.40394480877967] Fitting Results: (array([0.40379543, 0.03072148]), array([1.67249449e-10]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.9519600764922416, 0.9518825836203177] Fitting Results: (array([0.95180128, 0.010163 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9518825836203177, 0.951878024974576] Fitting Results: (array([0.95187176, 0.00135257]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9519600764922416, 0.9518825836203177, 0.951878024974576] Fitting Results: (array([0.95183228, 0.00792252]), array([2.69256859e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.4038265519019146, 3.111865609123354e-05] Vacancy Formation Energy: [0.951871763098557, 3.9484066326589407e-05] 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" 0.4038265519019146 "source-unit" "eV" "source-std-uncert-value" 3.111865609123354e-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" [ "fcc" ] } "host-a" { "source-value" 3.9946166351437573 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946166351437573 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946166351437573 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } { "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" 0.951871763098557 "source-unit" "eV" "source-std-uncert-value" 3.9484066326589407e-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" [ "fcc" ] } "host-a" { "source-value" 3.9946166351437573 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946166351437573 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946166351437573 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.139446317522424 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.9946166351437573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9946166351437573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9946166351437573 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } ]