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_Al__MO_623376124862_001 fcc [3.9946083426475534] 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 16:40:07 -835.867318 0.9613 MDMin: 1 16:40:07 -835.939863 0.8345 MDMin: 2 16:40:07 -836.088946 0.5129 MDMin: 3 16:40:08 -836.196218 0.1669 MDMin: 4 16:40:08 -836.244179 0.0571 MDMin: 5 16:40:08 -836.262878 0.0488 MDMin: 6 16:40:08 -836.268407 0.0637 MDMin: 7 16:40:08 -836.269632 0.0418 MDMin: 8 16:40:09 -836.271027 0.0188 MDMin: 9 16:40:09 -836.272473 0.0159 MDMin: 10 16:40:09 -836.274028 0.0146 MDMin: 11 16:40:09 -836.275634 0.0123 MDMin: 12 16:40:09 -836.277214 0.0124 MDMin: 13 16:40:09 -836.278564 0.0209 MDMin: 14 16:40:09 -836.279111 0.0232 MDMin: 15 16:40:10 -836.279187 0.0161 MDMin: 16 16:40:10 -836.279378 0.0094 MDMin: 17 16:40:10 -836.279672 0.0086 MDMin: 18 16:40:10 -836.280069 0.0082 MDMin: 19 16:40:10 -836.280491 0.0077 MDMin: 20 16:40:10 -836.280970 0.0073 MDMin: 21 16:40:10 -836.281457 0.0081 MDMin: 22 16:40:10 -836.281778 0.0140 MDMin: 23 16:40:11 -836.281887 0.0062 MDMin: 24 16:40:11 -836.282047 0.0057 MDMin: 25 16:40:11 -836.282208 0.0056 MDMin: 26 16:40:11 -836.282389 0.0051 MDMin: 27 16:40:11 -836.282576 0.0052 MDMin: 28 16:40:11 -836.282748 0.0083 MDMin: 29 16:40:12 -836.282836 0.0058 MDMin: 30 16:40:12 -836.282886 0.0043 MDMin: 31 16:40:12 -836.282955 0.0041 MDMin: 32 16:40:12 -836.283038 0.0039 MDMin: 33 16:40:12 -836.283139 0.0037 MDMin: 34 16:40:13 -836.283245 0.0035 MDMin: 35 16:40:13 -836.283354 0.0035 MDMin: 36 16:40:13 -836.283441 0.0053 MDMin: 37 16:40:13 -836.283463 0.0029 MDMin: 38 16:40:13 -836.283497 0.0028 MDMin: 39 16:40:13 -836.283566 0.0027 MDMin: 40 16:40:14 -836.283616 0.0026 MDMin: 41 16:40:14 -836.283666 0.0024 MDMin: 42 16:40:14 -836.283718 0.0031 MDMin: 43 16:40:14 -836.283758 0.0035 MDMin: 44 16:40:14 -836.283772 0.0021 MDMin: 45 16:40:15 -836.283787 0.0020 MDMin: 46 16:40:15 -836.283807 0.0019 MDMin: 47 16:40:15 -836.283829 0.0018 MDMin: 48 16:40:15 -836.283854 0.0021 MDMin: 49 16:40:15 -836.283877 0.0027 MDMin: 50 16:40:15 -836.283897 0.0022 MDMin: 51 16:40:16 -836.283904 0.0016 MDMin: 52 16:40:16 -836.283913 0.0014 MDMin: 53 16:40:16 -836.283923 0.0014 MDMin: 54 16:40:16 -836.283935 0.0015 MDMin: 55 16:40:16 -836.283948 0.0018 MDMin: 56 16:40:17 -836.283961 0.0023 MDMin: 57 16:40:17 -836.283972 0.0024 MDMin: 58 16:40:17 -836.283979 0.0012 MDMin: 59 16:40:17 -836.283983 0.0011 MDMin: 60 16:40:17 -836.283988 0.0011 MDMin: 61 16:40:17 -836.283994 0.0012 MDMin: 62 16:40:18 -836.284000 0.0014 MDMin: 63 16:40:18 -836.284008 0.0015 MDMin: 64 16:40:18 -836.284013 0.0015 MDMin: 65 16:40:18 -836.284019 0.0009 Optimization terminated successfully. Current function value: 836.280798 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9520045305212079 Migration Energy: 0.4076533287820894 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:40:20 -1637.374118 0.9622 MDMin: 1 16:40:20 -1637.446768 0.8352 MDMin: 2 16:40:21 -1637.596036 0.5133 MDMin: 3 16:40:22 -1637.703325 0.1666 MDMin: 4 16:40:22 -1637.751183 0.0571 MDMin: 5 16:40:23 -1637.769759 0.0490 MDMin: 6 16:40:23 -1637.775099 0.0625 MDMin: 7 16:40:24 -1637.776227 0.0425 MDMin: 8 16:40:24 -1637.777558 0.0190 MDMin: 9 16:40:25 -1637.778906 0.0162 MDMin: 10 16:40:25 -1637.780330 0.0141 MDMin: 11 16:40:25 -1637.781791 0.0122 MDMin: 12 16:40:26 -1637.783228 0.0123 MDMin: 13 16:40:26 -1637.784479 0.0187 MDMin: 14 16:40:27 -1637.785101 0.0259 MDMin: 15 16:40:27 -1637.785179 0.0170 MDMin: 16 16:40:28 -1637.785368 0.0085 MDMin: 17 16:40:28 -1637.785656 0.0079 MDMin: 18 16:40:29 -1637.786048 0.0076 MDMin: 19 16:40:30 -1637.786467 0.0071 MDMin: 20 16:40:31 -1637.786927 0.0069 MDMin: 21 16:40:31 -1637.787397 0.0077 MDMin: 22 16:40:32 -1637.787836 0.0125 MDMin: 23 16:40:33 -1637.787969 0.0062 MDMin: 24 16:40:33 -1637.788108 0.0057 MDMin: 25 16:40:33 -1637.788280 0.0054 MDMin: 26 16:40:33 -1637.788516 0.0053 MDMin: 27 16:40:34 -1637.788737 0.0050 MDMin: 28 16:40:34 -1637.788959 0.0067 MDMin: 29 16:40:34 -1637.789108 0.0079 MDMin: 30 16:40:34 -1637.789176 0.0045 MDMin: 31 16:40:35 -1637.789268 0.0044 MDMin: 32 16:40:35 -1637.789382 0.0042 MDMin: 33 16:40:35 -1637.789518 0.0040 MDMin: 34 16:40:36 -1637.789671 0.0039 MDMin: 35 16:40:36 -1637.789829 0.0037 MDMin: 36 16:40:37 -1637.789978 0.0042 MDMin: 37 16:40:37 -1637.790046 0.0044 MDMin: 38 16:40:38 -1637.790075 0.0033 MDMin: 39 16:40:39 -1637.790120 0.0032 MDMin: 40 16:40:39 -1637.790179 0.0031 MDMin: 41 16:40:40 -1637.790251 0.0030 MDMin: 42 16:40:41 -1637.790360 0.0028 MDMin: 43 16:40:42 -1637.790449 0.0027 MDMin: 44 16:40:42 -1637.790532 0.0033 MDMin: 45 16:40:43 -1637.790585 0.0030 MDMin: 46 16:40:44 -1637.790600 0.0025 MDMin: 47 16:40:44 -1637.790624 0.0023 MDMin: 48 16:40:45 -1637.790656 0.0023 MDMin: 49 16:40:46 -1637.790693 0.0021 MDMin: 50 16:40:46 -1637.790737 0.0021 MDMin: 51 16:40:47 -1637.790782 0.0023 MDMin: 52 16:40:48 -1637.790827 0.0029 MDMin: 53 16:40:49 -1637.790854 0.0022 MDMin: 54 16:40:50 -1637.790868 0.0017 MDMin: 55 16:40:52 -1637.790884 0.0017 MDMin: 56 16:40:52 -1637.790906 0.0016 MDMin: 57 16:40:53 -1637.790931 0.0016 MDMin: 58 16:40:54 -1637.790958 0.0020 MDMin: 59 16:40:55 -1637.790987 0.0028 MDMin: 60 16:40:56 -1637.791014 0.0039 MDMin: 61 16:40:57 -1637.791035 0.0032 MDMin: 62 16:40:58 -1637.791042 0.0013 MDMin: 63 16:40:59 -1637.791052 0.0013 MDMin: 64 16:41:00 -1637.791063 0.0013 MDMin: 65 16:41:00 -1637.791077 0.0014 MDMin: 66 16:41:01 -1637.791091 0.0017 MDMin: 67 16:41:01 -1637.791107 0.0022 MDMin: 68 16:41:02 -1637.791120 0.0024 MDMin: 69 16:41:02 -1637.791130 0.0013 MDMin: 70 16:41:03 -1637.791135 0.0011 MDMin: 71 16:41:04 -1637.791141 0.0011 MDMin: 72 16:41:04 -1637.791149 0.0012 MDMin: 73 16:41:06 -1637.791158 0.0014 MDMin: 74 16:41:06 -1637.791167 0.0017 MDMin: 75 16:41:06 -1637.791176 0.0019 MDMin: 76 16:41:06 -1637.791184 0.0017 MDMin: 77 16:41:06 -1637.791189 0.0011 MDMin: 78 16:41:06 -1637.791193 0.0011 MDMin: 79 16:41:07 -1637.791198 0.0011 MDMin: 80 16:41:07 -1637.791204 0.0012 MDMin: 81 16:41:07 -1637.791209 0.0014 MDMin: 82 16:41:07 -1637.791215 0.0015 MDMin: 83 16:41:08 -1637.791220 0.0014 MDMin: 84 16:41:09 -1637.791224 0.0012 MDMin: 85 16:41:10 -1637.791227 0.0010 MDMin: 86 16:41:11 -1637.791231 0.0010 MDMin: 87 16:41:12 -1637.791234 0.0011 MDMin: 88 16:41:13 -1637.791237 0.0011 MDMin: 89 16:41:14 -1637.791241 0.0012 MDMin: 90 16:41:15 -1637.791244 0.0011 MDMin: 91 16:41:16 -1637.791247 0.0011 MDMin: 92 16:41:17 -1637.791250 0.0010 MDMin: 93 16:41:18 -1637.791252 0.0010 MDMin: 94 16:41:18 -1637.791255 0.0011 MDMin: 95 16:41:19 -1637.791257 0.0011 MDMin: 96 16:41:21 -1637.791260 0.0011 MDMin: 97 16:41:22 -1637.791262 0.0011 MDMin: 98 16:41:23 -1637.791265 0.0011 MDMin: 99 16:41:24 -1637.791267 0.0011 MDMin: 100 16:41:26 -1637.791269 0.0010 MDMin: 101 16:41:27 -1637.791271 0.0010 MDMin: 102 16:41:28 -1637.791273 0.0010 MDMin: 103 16:41:29 -1637.791275 0.0010 MDMin: 104 16:41:30 -1637.791277 0.0010 MDMin: 105 16:41:31 -1637.791279 0.0010 Optimization terminated successfully. Current function value: 1637.787992 Iterations: 15 Function evaluations: 30 Formation Energy: 0.951927289191417 Migration Energy: 0.40748295863795647 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:41:34 -2833.065131 0.9610 MDMin: 1 16:41:35 -2833.137639 0.8342 MDMin: 2 16:41:36 -2833.286653 0.5128 MDMin: 3 16:41:37 -2833.393885 0.1668 MDMin: 4 16:41:39 -2833.441817 0.0571 MDMin: 5 16:41:40 -2833.460451 0.0488 MDMin: 6 16:41:41 -2833.465778 0.0627 MDMin: 7 16:41:43 -2833.466894 0.0433 MDMin: 8 16:41:45 -2833.468226 0.0191 MDMin: 9 16:41:46 -2833.469567 0.0162 MDMin: 10 16:41:47 -2833.470974 0.0141 MDMin: 11 16:41:48 -2833.472414 0.0123 MDMin: 12 16:41:49 -2833.473817 0.0121 MDMin: 13 16:41:50 -2833.475025 0.0191 MDMin: 14 16:41:52 -2833.475612 0.0251 MDMin: 15 16:41:53 -2833.475679 0.0169 MDMin: 16 16:41:54 -2833.475849 0.0083 MDMin: 17 16:41:55 -2833.476146 0.0076 MDMin: 18 16:41:56 -2833.476477 0.0073 MDMin: 19 16:41:57 -2833.476863 0.0068 MDMin: 20 16:41:58 -2833.477287 0.0066 MDMin: 21 16:41:59 -2833.477770 0.0082 MDMin: 22 16:41:59 -2833.478105 0.0139 MDMin: 23 16:42:00 -2833.478210 0.0055 MDMin: 24 16:42:01 -2833.478348 0.0053 MDMin: 25 16:42:02 -2833.478523 0.0051 MDMin: 26 16:42:03 -2833.478730 0.0049 MDMin: 27 16:42:04 -2833.478988 0.0047 MDMin: 28 16:42:04 -2833.479229 0.0051 MDMin: 29 16:42:05 -2833.479425 0.0074 MDMin: 30 16:42:06 -2833.479504 0.0043 MDMin: 31 16:42:07 -2833.479586 0.0040 MDMin: 32 16:42:09 -2833.479691 0.0039 MDMin: 33 16:42:10 -2833.479815 0.0037 MDMin: 34 16:42:10 -2833.479956 0.0036 MDMin: 35 16:42:11 -2833.480109 0.0035 MDMin: 36 16:42:12 -2833.480245 0.0039 MDMin: 37 16:42:13 -2833.480318 0.0036 MDMin: 38 16:42:14 -2833.480361 0.0031 MDMin: 39 16:42:15 -2833.480419 0.0030 MDMin: 40 16:42:16 -2833.480492 0.0029 MDMin: 41 16:42:17 -2833.480578 0.0028 MDMin: 42 16:42:17 -2833.480677 0.0026 MDMin: 43 16:42:18 -2833.480813 0.0026 MDMin: 44 16:42:19 -2833.480922 0.0034 MDMin: 45 16:42:20 -2833.480997 0.0078 MDMin: 46 16:42:21 -2833.481015 0.0026 MDMin: 47 16:42:22 -2833.481047 0.0022 MDMin: 48 16:42:23 -2833.481087 0.0022 MDMin: 49 16:42:23 -2833.481133 0.0021 MDMin: 50 16:42:24 -2833.481187 0.0021 MDMin: 51 16:42:24 -2833.481242 0.0025 MDMin: 52 16:42:25 -2833.481290 0.0049 MDMin: 53 16:42:26 -2833.481314 0.0022 MDMin: 54 16:42:26 -2833.481335 0.0018 MDMin: 55 16:42:27 -2833.481361 0.0018 MDMin: 56 16:42:28 -2833.481394 0.0018 MDMin: 57 16:42:28 -2833.481430 0.0017 MDMin: 58 16:42:29 -2833.481469 0.0023 MDMin: 59 16:42:30 -2833.481502 0.0031 MDMin: 60 16:42:31 -2833.481522 0.0020 MDMin: 61 16:42:31 -2833.481537 0.0015 MDMin: 62 16:42:32 -2833.481557 0.0015 MDMin: 63 16:42:33 -2833.481580 0.0015 MDMin: 64 16:42:33 -2833.481606 0.0015 MDMin: 65 16:42:34 -2833.481635 0.0019 MDMin: 66 16:42:34 -2833.481661 0.0021 MDMin: 67 16:42:35 -2833.481679 0.0016 MDMin: 68 16:42:36 -2833.481690 0.0013 MDMin: 69 16:42:37 -2833.481703 0.0013 MDMin: 70 16:42:37 -2833.481719 0.0012 MDMin: 71 16:42:38 -2833.481738 0.0015 MDMin: 72 16:42:38 -2833.481758 0.0018 MDMin: 73 16:42:39 -2833.481780 0.0022 MDMin: 74 16:42:40 -2833.481796 0.0021 MDMin: 75 16:42:40 -2833.481806 0.0011 MDMin: 76 16:42:41 -2833.481814 0.0011 MDMin: 77 16:42:42 -2833.481826 0.0011 MDMin: 78 16:42:42 -2833.481837 0.0013 MDMin: 79 16:42:43 -2833.481851 0.0015 MDMin: 80 16:42:43 -2833.481864 0.0017 MDMin: 81 16:42:44 -2833.481874 0.0015 MDMin: 82 16:42:45 -2833.481880 0.0010 MDMin: 83 16:42:46 -2833.481887 0.0010 MDMin: 84 16:42:46 -2833.481895 0.0011 MDMin: 85 16:42:47 -2833.481904 0.0013 MDMin: 86 16:42:48 -2833.481914 0.0015 MDMin: 87 16:42:48 -2833.481924 0.0016 MDMin: 88 16:42:48 -2833.481932 0.0014 MDMin: 89 16:42:49 -2833.481937 0.0010 MDMin: 90 16:42:50 -2833.481942 0.0010 MDMin: 91 16:42:51 -2833.481948 0.0011 MDMin: 92 16:42:51 -2833.481955 0.0012 MDMin: 93 16:42:52 -2833.481962 0.0014 MDMin: 94 16:42:53 -2833.481969 0.0015 MDMin: 95 16:42:54 -2833.481976 0.0015 MDMin: 96 16:42:54 -2833.481981 0.0012 MDMin: 97 16:42:55 -2833.481985 0.0010 MDMin: 98 16:42:56 -2833.481990 0.0011 MDMin: 99 16:42:57 -2833.481995 0.0012 MDMin: 100 16:42:57 -2833.481999 0.0013 MDMin: 101 16:42:58 -2833.482005 0.0013 MDMin: 102 16:42:58 -2833.482009 0.0012 MDMin: 103 16:42:59 -2833.482013 0.0011 MDMin: 104 16:43:00 -2833.482016 0.0010 MDMin: 105 16:43:00 -2833.482019 0.0010 MDMin: 106 16:43:01 -2833.482023 0.0011 MDMin: 107 16:43:02 -2833.482026 0.0011 MDMin: 108 16:43:02 -2833.482030 0.0012 MDMin: 109 16:43:03 -2833.482033 0.0012 MDMin: 110 16:43:04 -2833.482036 0.0011 MDMin: 111 16:43:04 -2833.482039 0.0011 MDMin: 112 16:43:05 -2833.482042 0.0011 MDMin: 113 16:43:06 -2833.482045 0.0011 MDMin: 114 16:43:06 -2833.482048 0.0011 MDMin: 115 16:43:07 -2833.482050 0.0011 MDMin: 116 16:43:07 -2833.482053 0.0011 MDMin: 117 16:43:08 -2833.482056 0.0011 MDMin: 118 16:43:08 -2833.482058 0.0011 MDMin: 119 16:43:09 -2833.482060 0.0011 MDMin: 120 16:43:09 -2833.482062 0.0011 MDMin: 121 16:43:10 -2833.482065 0.0011 MDMin: 122 16:43:10 -2833.482067 0.0011 MDMin: 123 16:43:11 -2833.482069 0.0011 MDMin: 124 16:43:11 -2833.482071 0.0011 MDMin: 125 16:43:11 -2833.482073 0.0011 MDMin: 126 16:43:12 -2833.482075 0.0011 MDMin: 127 16:43:12 -2833.482076 0.0010 MDMin: 128 16:43:13 -2833.482078 0.0010 MDMin: 129 16:43:13 -2833.482080 0.0010 MDMin: 130 16:43:14 -2833.482081 0.0010 MDMin: 131 16:43:14 -2833.482083 0.0010 MDMin: 132 16:43:15 -2833.482084 0.0010 MDMin: 133 16:43:16 -2833.482086 0.0010 Optimization terminated successfully. Current function value: 2833.478775 Iterations: 15 Function evaluations: 30 Formation Energy: 0.951912974980587 Migration Energy: 0.40740464891723605 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.4076533287820894, 0.9520045305212079] [5, 0.40748295863795647, 0.951927289191417] [6, 0.40740464891723605, 0.951912974980587] [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: [0.4076533287820894, 0.40748295863795647] Fitting Results: (array([0.40730421, 0.02234363]), 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: [0.40748295863795647, 0.40740464891723605] Fitting Results: (array([0.40729708, 0.02323475]), 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: [0.4076533287820894, 0.40748295863795647, 0.40740464891723605] Fitting Results: (array([0.40730107, 0.02257024]), array([2.75455333e-12]), 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: [0.9520045305212079, 0.951927289191417] Fitting Results: (array([0.95184625, 0.01013001]), 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: [0.951927289191417, 0.951912974980587] Fitting Results: (array([0.95189331, 0.00424707]), 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: [0.9520045305212079, 0.951927289191417, 0.951912974980587] Fitting Results: (array([0.95186695, 0.00863399]), array([1.20049545e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.4072970806195432, 3.993595527163052e-06] Vacancy Formation Energy: [0.9518933126030736, 2.6364451703453362e-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" 0.4072970806195432 "source-unit" "eV" "source-std-uncert-value" 3.993595527163052e-06 } "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" 3.9946083426475534 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946083426475534 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946083426475534 "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" 0.9518933126030736 "source-unit" "eV" "source-std-uncert-value" 2.6364451703453362e-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" 3.9946083426475534 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946083426475534 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946083426475534 "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" -13.139458136331168 "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" 3.9946083426475534 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9946083426475534 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9946083426475534 "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" ] } } ]