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_HighCutoff_Ba__MO_676977998912_001 bcc [5.02557604015] 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 -438.902159 0.3574 MDMin: 1 22:40:23 -438.919564 0.3380 MDMin: 2 22:40:23 -438.965121 0.2835 MDMin: 3 22:40:24 -439.022621 0.2052 MDMin: 4 22:40:24 -439.076393 0.1253 MDMin: 5 22:40:24 -439.120093 0.0797 MDMin: 6 22:40:24 -439.154182 0.0602 MDMin: 7 22:40:24 -439.179980 0.0422 MDMin: 8 22:40:25 -439.198110 0.0290 MDMin: 9 22:40:25 -439.209451 0.0199 MDMin: 10 22:40:25 -439.212251 0.0207 MDMin: 11 22:40:25 -439.213946 0.0160 MDMin: 12 22:40:25 -439.215134 0.0149 MDMin: 13 22:40:26 -439.215583 0.0141 MDMin: 14 22:40:26 -439.215919 0.0136 MDMin: 15 22:40:26 -439.216246 0.0130 MDMin: 16 22:40:26 -439.216554 0.0125 MDMin: 17 22:40:26 -439.216835 0.0122 MDMin: 18 22:40:27 -439.217082 0.0120 MDMin: 19 22:40:27 -439.217292 0.0118 MDMin: 20 22:40:27 -439.217464 0.0114 MDMin: 21 22:40:27 -439.217594 0.0113 MDMin: 22 22:40:27 -439.217648 0.0101 MDMin: 23 22:40:28 -439.217641 0.0112 MDMin: 24 22:40:28 -439.217746 0.0107 MDMin: 25 22:40:28 -439.217776 0.0103 MDMin: 26 22:40:28 -439.217794 0.0101 MDMin: 27 22:40:29 -439.217813 0.0100 MDMin: 28 22:40:29 -439.217833 0.0098 MDMin: 29 22:40:29 -439.217854 0.0096 MDMin: 30 22:40:29 -439.217875 0.0093 MDMin: 31 22:40:29 -439.217896 0.0091 MDMin: 32 22:40:30 -439.217916 0.0087 MDMin: 33 22:40:30 -439.217936 0.0084 MDMin: 34 22:40:30 -439.217955 0.0080 MDMin: 35 22:40:30 -439.217973 0.0076 MDMin: 36 22:40:31 -439.217990 0.0071 MDMin: 37 22:40:31 -439.218005 0.0067 MDMin: 38 22:40:31 -439.218017 0.0062 MDMin: 39 22:40:32 -439.217999 0.0058 MDMin: 40 22:40:32 -439.217932 0.0071 MDMin: 41 22:40:32 -439.217948 0.0070 MDMin: 42 22:40:32 -439.217987 0.0065 MDMin: 43 22:40:33 -439.218024 0.0059 MDMin: 44 22:40:33 -439.218040 0.0053 MDMin: 45 22:40:33 -439.218043 0.0051 MDMin: 46 22:40:33 -439.218045 0.0050 MDMin: 47 22:40:34 -439.218047 0.0049 MDMin: 48 22:40:34 -439.218049 0.0047 MDMin: 49 22:40:35 -439.218051 0.0046 MDMin: 50 22:40:35 -439.218053 0.0045 MDMin: 51 22:40:35 -439.218056 0.0043 MDMin: 52 22:40:36 -439.218059 0.0042 MDMin: 53 22:40:36 -439.218061 0.0040 MDMin: 54 22:40:36 -439.218064 0.0038 MDMin: 55 22:40:37 -439.218066 0.0036 MDMin: 56 22:40:37 -439.218068 0.0034 MDMin: 57 22:40:38 -439.218068 0.0031 MDMin: 58 22:40:38 -439.218053 0.0032 MDMin: 59 22:40:38 -439.218074 0.0029 MDMin: 60 22:40:39 -439.218074 0.0029 MDMin: 61 22:40:39 -439.218075 0.0028 MDMin: 62 22:40:39 -439.218076 0.0028 MDMin: 63 22:40:40 -439.218076 0.0027 MDMin: 64 22:40:40 -439.218077 0.0026 MDMin: 65 22:40:40 -439.218078 0.0025 MDMin: 66 22:40:41 -439.218078 0.0024 MDMin: 67 22:40:41 -439.218079 0.0023 MDMin: 68 22:40:41 -439.218080 0.0022 MDMin: 69 22:40:42 -439.218081 0.0021 MDMin: 70 22:40:42 -439.218082 0.0020 MDMin: 71 22:40:42 -439.218082 0.0019 MDMin: 72 22:40:43 -439.218083 0.0019 MDMin: 73 22:40:43 -439.218083 0.0018 MDMin: 74 22:40:43 -439.218083 0.0018 MDMin: 75 22:40:44 -439.218084 0.0018 MDMin: 76 22:40:44 -439.218084 0.0017 MDMin: 77 22:40:44 -439.218084 0.0017 MDMin: 78 22:40:45 -439.218084 0.0016 MDMin: 79 22:40:45 -439.218085 0.0016 MDMin: 80 22:40:45 -439.218085 0.0015 MDMin: 81 22:40:46 -439.218086 0.0015 MDMin: 82 22:40:46 -439.218086 0.0015 MDMin: 83 22:40:46 -439.218087 0.0014 MDMin: 84 22:40:46 -439.218087 0.0013 MDMin: 85 22:40:47 -439.218088 0.0013 MDMin: 86 22:40:47 -439.218088 0.0012 MDMin: 87 22:40:48 -439.218088 0.0011 MDMin: 88 22:40:48 -439.218089 0.0011 MDMin: 89 22:40:48 -439.218089 0.0010 MDMin: 90 22:40:49 -439.218090 0.0010 MDMin: 91 22:40:49 -439.218090 0.0010 Optimization terminated successfully. Current function value: 439.217580 Iterations: 15 Function evaluations: 30 Formation Energy: 1.09784927517 Migration Energy: 0.0601562835844 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:40:54 -760.796091 0.3582 MDMin: 1 22:40:55 -760.813553 0.3387 MDMin: 2 22:40:55 -760.859244 0.2839 MDMin: 3 22:40:55 -760.916879 0.2052 MDMin: 4 22:40:56 -760.970733 0.1251 MDMin: 5 22:40:56 -761.014460 0.0792 MDMin: 6 22:40:57 -761.048530 0.0597 MDMin: 7 22:40:57 -761.074254 0.0416 MDMin: 8 22:40:57 -761.092273 0.0283 MDMin: 9 22:40:58 -761.103583 0.0193 MDMin: 10 22:40:58 -761.105917 0.0220 MDMin: 11 22:40:59 -761.106478 0.0202 MDMin: 12 22:40:59 -761.107828 0.0160 MDMin: 13 22:41:00 -761.109181 0.0152 MDMin: 14 22:41:00 -761.109898 0.0144 MDMin: 15 22:41:01 -761.110336 0.0138 MDMin: 16 22:41:01 -761.110775 0.0133 MDMin: 17 22:41:02 -761.111205 0.0127 MDMin: 18 22:41:02 -761.111613 0.0121 MDMin: 19 22:41:02 -761.111984 0.0116 MDMin: 20 22:41:03 -761.112308 0.0110 MDMin: 21 22:41:04 -761.112579 0.0104 MDMin: 22 22:41:04 -761.112790 0.0099 MDMin: 23 22:41:04 -761.112948 0.0098 MDMin: 24 22:41:05 -761.112978 0.0088 MDMin: 25 22:41:05 -761.113051 0.0095 MDMin: 26 22:41:06 -761.113089 0.0093 MDMin: 27 22:41:06 -761.113108 0.0091 MDMin: 28 22:41:07 -761.113122 0.0090 MDMin: 29 22:41:07 -761.113136 0.0089 MDMin: 30 22:41:08 -761.113151 0.0088 MDMin: 31 22:41:08 -761.113166 0.0086 MDMin: 32 22:41:08 -761.113180 0.0085 MDMin: 33 22:41:09 -761.113194 0.0083 MDMin: 34 22:41:09 -761.113208 0.0081 MDMin: 35 22:41:10 -761.113220 0.0078 MDMin: 36 22:41:10 -761.113231 0.0076 MDMin: 37 22:41:10 -761.113240 0.0073 MDMin: 38 22:41:11 -761.113249 0.0069 MDMin: 39 22:41:11 -761.113256 0.0066 MDMin: 40 22:41:11 -761.113262 0.0061 MDMin: 41 22:41:12 -761.113261 0.0059 MDMin: 42 22:41:12 -761.113214 0.0053 MDMin: 43 22:41:13 -761.113269 0.0054 MDMin: 44 22:41:14 -761.113274 0.0053 MDMin: 45 22:41:14 -761.113275 0.0052 MDMin: 46 22:41:14 -761.113276 0.0051 MDMin: 47 22:41:15 -761.113276 0.0051 MDMin: 48 22:41:15 -761.113277 0.0050 MDMin: 49 22:41:15 -761.113278 0.0048 MDMin: 50 22:41:16 -761.113279 0.0047 MDMin: 51 22:41:16 -761.113280 0.0046 MDMin: 52 22:41:17 -761.113281 0.0044 MDMin: 53 22:41:17 -761.113282 0.0043 MDMin: 54 22:41:18 -761.113282 0.0041 MDMin: 55 22:41:18 -761.113284 0.0039 MDMin: 56 22:41:18 -761.113284 0.0037 MDMin: 57 22:41:19 -761.113280 0.0036 MDMin: 58 22:41:19 -761.113259 0.0034 MDMin: 59 22:41:20 -761.113283 0.0034 MDMin: 60 22:41:20 -761.113288 0.0033 MDMin: 61 22:41:21 -761.113288 0.0033 MDMin: 62 22:41:21 -761.113288 0.0032 MDMin: 63 22:41:22 -761.113289 0.0032 MDMin: 64 22:41:22 -761.113289 0.0031 MDMin: 65 22:41:23 -761.113289 0.0030 MDMin: 66 22:41:23 -761.113290 0.0029 MDMin: 67 22:41:23 -761.113290 0.0028 MDMin: 68 22:41:24 -761.113291 0.0027 MDMin: 69 22:41:24 -761.113291 0.0026 MDMin: 70 22:41:25 -761.113292 0.0025 MDMin: 71 22:41:25 -761.113292 0.0024 MDMin: 72 22:41:26 -761.113293 0.0022 MDMin: 73 22:41:26 -761.113291 0.0022 MDMin: 74 22:41:26 -761.113291 0.0020 MDMin: 75 22:41:27 -761.113293 0.0020 MDMin: 76 22:41:27 -761.113294 0.0020 MDMin: 77 22:41:28 -761.113294 0.0020 MDMin: 78 22:41:28 -761.113295 0.0020 MDMin: 79 22:41:29 -761.113295 0.0019 MDMin: 80 22:41:29 -761.113295 0.0019 MDMin: 81 22:41:29 -761.113295 0.0018 MDMin: 82 22:41:30 -761.113296 0.0018 MDMin: 83 22:41:30 -761.113296 0.0017 MDMin: 84 22:41:31 -761.113296 0.0017 MDMin: 85 22:41:31 -761.113297 0.0016 MDMin: 86 22:41:31 -761.113297 0.0016 MDMin: 87 22:41:32 -761.113297 0.0015 MDMin: 88 22:41:32 -761.113298 0.0014 MDMin: 89 22:41:33 -761.113298 0.0014 MDMin: 90 22:41:33 -761.113299 0.0013 MDMin: 91 22:41:34 -761.113299 0.0012 MDMin: 92 22:41:34 -761.113299 0.0012 MDMin: 93 22:41:34 -761.113300 0.0011 MDMin: 94 22:41:35 -761.113300 0.0011 MDMin: 95 22:41:35 -761.113300 0.0011 MDMin: 96 22:41:35 -761.113300 0.0011 MDMin: 97 22:41:36 -761.113301 0.0011 MDMin: 98 22:41:36 -761.113301 0.0011 MDMin: 99 22:41:37 -761.113301 0.0011 MDMin: 100 22:41:37 -761.113301 0.0010 MDMin: 101 22:41:38 -761.113302 0.0010 MDMin: 102 22:41:38 -761.113302 0.0010 Optimization terminated successfully. Current function value: 761.112798 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0857410134 Migration Energy: 0.0579965603853 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:41:44 -1210.020804 0.3581 MDMin: 1 22:41:44 -1210.038310 0.3386 MDMin: 2 22:41:45 -1210.084109 0.2836 MDMin: 3 22:41:45 -1210.141862 0.2055 MDMin: 4 22:41:46 -1210.195833 0.1243 MDMin: 5 22:41:46 -1210.239542 0.0791 MDMin: 6 22:41:47 -1210.273669 0.0594 MDMin: 7 22:41:48 -1210.299274 0.0412 MDMin: 8 22:41:49 -1210.317254 0.0280 MDMin: 9 22:41:49 -1210.328415 0.0190 MDMin: 10 22:41:50 -1210.330500 0.0227 MDMin: 11 22:41:51 -1210.331083 0.0209 MDMin: 12 22:41:52 -1210.332489 0.0160 MDMin: 13 22:41:52 -1210.333915 0.0151 MDMin: 14 22:41:53 -1210.334732 0.0143 MDMin: 15 22:41:53 -1210.335215 0.0137 MDMin: 16 22:41:54 -1210.335703 0.0131 MDMin: 17 22:41:54 -1210.336189 0.0125 MDMin: 18 22:41:55 -1210.336653 0.0120 MDMin: 19 22:41:55 -1210.337092 0.0115 MDMin: 20 22:41:56 -1210.337482 0.0109 MDMin: 21 22:41:56 -1210.337825 0.0103 MDMin: 22 22:41:57 -1210.338111 0.0097 MDMin: 23 22:41:57 -1210.338333 0.0093 MDMin: 24 22:41:58 -1210.338461 0.0085 MDMin: 25 22:41:58 -1210.338437 0.0093 MDMin: 26 22:41:59 -1210.338488 0.0091 MDMin: 27 22:41:59 -1210.338554 0.0089 MDMin: 28 22:42:00 -1210.338599 0.0086 MDMin: 29 22:42:01 -1210.338622 0.0084 MDMin: 30 22:42:02 -1210.338642 0.0083 MDMin: 31 22:42:02 -1210.338662 0.0082 MDMin: 32 22:42:03 -1210.338684 0.0080 MDMin: 33 22:42:04 -1210.338705 0.0079 MDMin: 34 22:42:04 -1210.338726 0.0077 MDMin: 35 22:42:05 -1210.338745 0.0075 MDMin: 36 22:42:05 -1210.338764 0.0073 MDMin: 37 22:42:06 -1210.338781 0.0070 MDMin: 38 22:42:06 -1210.338796 0.0068 MDMin: 39 22:42:07 -1210.338807 0.0065 MDMin: 40 22:42:08 -1210.338818 0.0061 MDMin: 41 22:42:08 -1210.338825 0.0058 MDMin: 42 22:42:09 -1210.338804 0.0056 MDMin: 43 22:42:10 -1210.338696 0.0058 MDMin: 44 22:42:11 -1210.338764 0.0052 MDMin: 45 22:42:11 -1210.338822 0.0051 MDMin: 46 22:42:12 -1210.338842 0.0051 MDMin: 47 22:42:12 -1210.338844 0.0051 MDMin: 48 22:42:13 -1210.338845 0.0050 MDMin: 49 22:42:13 -1210.338846 0.0049 MDMin: 50 22:42:14 -1210.338847 0.0048 MDMin: 51 22:42:14 -1210.338848 0.0047 MDMin: 52 22:42:15 -1210.338849 0.0046 MDMin: 53 22:42:15 -1210.338850 0.0045 MDMin: 54 22:42:16 -1210.338851 0.0044 MDMin: 55 22:42:17 -1210.338852 0.0043 MDMin: 56 22:42:17 -1210.338853 0.0041 MDMin: 57 22:42:18 -1210.338854 0.0039 MDMin: 58 22:42:18 -1210.338855 0.0037 MDMin: 59 22:42:19 -1210.338855 0.0036 MDMin: 60 22:42:19 -1210.338842 0.0033 MDMin: 61 22:42:20 -1210.338846 0.0035 MDMin: 62 22:42:20 -1210.338855 0.0034 MDMin: 63 22:42:21 -1210.338858 0.0033 MDMin: 64 22:42:22 -1210.338859 0.0032 MDMin: 65 22:42:22 -1210.338859 0.0032 MDMin: 66 22:42:23 -1210.338859 0.0031 MDMin: 67 22:42:23 -1210.338860 0.0031 MDMin: 68 22:42:24 -1210.338860 0.0030 MDMin: 69 22:42:24 -1210.338860 0.0029 MDMin: 70 22:42:25 -1210.338861 0.0029 MDMin: 71 22:42:25 -1210.338861 0.0028 MDMin: 72 22:42:26 -1210.338862 0.0027 MDMin: 73 22:42:27 -1210.338862 0.0026 MDMin: 74 22:42:27 -1210.338863 0.0025 MDMin: 75 22:42:28 -1210.338863 0.0024 MDMin: 76 22:42:29 -1210.338864 0.0023 MDMin: 77 22:42:29 -1210.338865 0.0021 MDMin: 78 22:42:30 -1210.338865 0.0020 MDMin: 79 22:42:31 -1210.338866 0.0018 MDMin: 80 22:42:31 -1210.338866 0.0022 MDMin: 81 22:42:32 -1210.338866 0.0021 MDMin: 82 22:42:32 -1210.338867 0.0019 MDMin: 83 22:42:33 -1210.338867 0.0018 MDMin: 84 22:42:34 -1210.338867 0.0018 MDMin: 85 22:42:34 -1210.338867 0.0017 MDMin: 86 22:42:35 -1210.338867 0.0017 MDMin: 87 22:42:35 -1210.338867 0.0017 MDMin: 88 22:42:36 -1210.338868 0.0016 MDMin: 89 22:42:37 -1210.338868 0.0016 MDMin: 90 22:42:37 -1210.338868 0.0015 MDMin: 91 22:42:38 -1210.338869 0.0015 MDMin: 92 22:42:38 -1210.338869 0.0014 MDMin: 93 22:42:39 -1210.338869 0.0014 MDMin: 94 22:42:40 -1210.338870 0.0014 MDMin: 95 22:42:40 -1210.338870 0.0013 MDMin: 96 22:42:41 -1210.338870 0.0013 MDMin: 97 22:42:41 -1210.338871 0.0012 MDMin: 98 22:42:42 -1210.338871 0.0012 MDMin: 99 22:42:43 -1210.338872 0.0011 MDMin: 100 22:42:43 -1210.338872 0.0011 MDMin: 101 22:42:44 -1210.338872 0.0011 MDMin: 102 22:42:44 -1210.338873 0.0011 MDMin: 103 22:42:45 -1210.338873 0.0011 MDMin: 104 22:42:45 -1210.338873 0.0011 MDMin: 105 22:42:46 -1210.338873 0.0011 MDMin: 106 22:42:46 -1210.338873 0.0010 MDMin: 107 22:42:47 -1210.338874 0.0010 MDMin: 108 22:42:48 -1210.338874 0.0010 MDMin: 109 22:42:48 -1210.338874 0.0010 Optimization terminated successfully. Current function value: 1210.338372 Iterations: 15 Function evaluations: 30 Formation Energy: 1.07995426119 Migration Energy: 0.0566780884424 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.06015628358443337, 1.0978492751715407] [6, 0.05799656038527701, 1.0857410133993426] [7, 0.05667808844236788, 1.079954261187595] [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: [0.06015628358443337, 0.05799656038527701] Fitting Results: (array([0.05502991, 0.64079699]), 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: [0.05799656038527701, 0.05667808844236788] Fitting Results: (array([0.05443565, 0.76915708]), 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: [0.06015628358443337, 0.05799656038527701, 0.05667808844236788] Fitting Results: (array([0.0547635, 0.6780553]), array([1.36973564e-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: [1.0978492751715407, 1.0857410133993426] Fitting Results: (array([1.06910879, 3.59256119]), 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: [1.0857410133993426, 1.079954261187595] Fitting Results: (array([1.07011223, 3.37581809]), 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: [1.0978492751715407, 1.0857410133993426, 1.079954261187595] Fitting Results: (array([1.06955863, 3.52964847]), array([3.90541572e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.054435647972538186, 0.00034108134725453765] Vacancy Formation Energy: [1.07011222592982, 0.0005575829208388211] FIRE Uncertainty: 6.6522869929e-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" 0.054435647972538186 "source-unit" "eV" "source-std-uncert-value" 0.00034108134725453765 } "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" 5.02557604015 "source-unit" "angstrom" } "host-b" { "source-value" 5.02557604015 "source-unit" "angstrom" } "host-c" { "source-value" 5.02557604015 "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" 1.07011222592982 "source-unit" "eV" "source-std-uncert-value" 0.0005575829208388211 } "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" 5.02557604015 "source-unit" "angstrom" } "host-b" { "source-value" 5.02557604015 "source-unit" "angstrom" } "host-c" { "source-value" 5.02557604015 "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" -3.537153298495372 "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" 5.02557604015 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.02557604015 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.02557604015 "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" ] } } ]