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: Cu Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000 fcc [3.614959999918938] 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 11:58:18 -900.023820 2.1106 MDMin: 1 11:58:20 -900.336588 1.4582 MDMin: 2 11:58:23 -900.689616 0.2959 MDMin: 3 11:58:25 -900.789171 0.1934 MDMin: 4 11:58:27 -900.812451 0.1531 MDMin: 5 11:58:29 -900.826928 0.0736 MDMin: 6 11:58:33 -900.835891 0.0496 MDMin: 7 11:58:35 -900.844652 0.0453 MDMin: 8 11:58:36 -900.850132 0.0660 MDMin: 9 11:58:37 -900.853304 0.0679 MDMin: 10 11:58:39 -900.855264 0.0353 MDMin: 11 11:58:41 -900.857213 0.0257 MDMin: 12 11:58:42 -900.859210 0.0252 MDMin: 13 11:58:44 -900.861300 0.0277 MDMin: 14 11:58:47 -900.862974 0.0426 MDMin: 15 11:58:50 -900.863965 0.0297 MDMin: 16 11:58:52 -900.864712 0.0204 MDMin: 17 11:58:55 -900.865634 0.0206 MDMin: 18 11:58:59 -900.866596 0.0348 MDMin: 19 11:59:01 -900.867279 0.0403 MDMin: 20 11:59:03 -900.867614 0.0157 MDMin: 21 11:59:05 -900.868075 0.0153 MDMin: 22 11:59:07 -900.868668 0.0181 MDMin: 23 11:59:10 -900.869251 0.0298 MDMin: 24 11:59:13 -900.869538 0.0189 MDMin: 25 11:59:16 -900.869741 0.0122 MDMin: 26 11:59:18 -900.870050 0.0121 MDMin: 27 11:59:22 -900.870447 0.0125 MDMin: 28 11:59:25 -900.870858 0.0176 MDMin: 29 11:59:28 -900.871040 0.0143 MDMin: 30 11:59:31 -900.871130 0.0093 MDMin: 31 11:59:35 -900.871310 0.0091 MDMin: 32 11:59:38 -900.871548 0.0084 MDMin: 33 11:59:40 -900.871834 0.0093 MDMin: 34 11:59:43 -900.872029 0.0181 MDMin: 35 11:59:46 -900.872068 0.0080 MDMin: 36 11:59:50 -900.872176 0.0074 MDMin: 37 11:59:54 -900.872265 0.0073 MDMin: 38 11:59:57 -900.872338 0.0067 MDMin: 39 12:00:00 -900.872409 0.0059 MDMin: 40 12:00:01 -900.872475 0.0065 MDMin: 41 12:00:02 -900.872544 0.0067 MDMin: 42 12:00:03 -900.872596 0.0064 MDMin: 43 12:00:04 -900.872643 0.0051 MDMin: 44 12:00:05 -900.872689 0.0054 MDMin: 45 12:00:06 -900.872735 0.0051 MDMin: 46 12:00:08 -900.872778 0.0054 MDMin: 47 12:00:12 -900.872809 0.0045 MDMin: 48 12:00:14 -900.872841 0.0044 MDMin: 49 12:00:17 -900.872871 0.0038 MDMin: 50 12:00:20 -900.872904 0.0044 MDMin: 51 12:00:22 -900.872928 0.0043 MDMin: 52 12:00:23 -900.872950 0.0037 MDMin: 53 12:00:24 -900.872969 0.0033 MDMin: 54 12:00:26 -900.872992 0.0035 MDMin: 55 12:00:29 -900.873012 0.0036 MDMin: 56 12:00:31 -900.873028 0.0032 MDMin: 57 12:00:34 -900.873041 0.0028 MDMin: 58 12:00:35 -900.873055 0.0027 MDMin: 59 12:00:38 -900.873071 0.0026 MDMin: 60 12:00:40 -900.873084 0.0029 MDMin: 61 12:00:43 -900.873094 0.0023 MDMin: 62 12:00:46 -900.873103 0.0022 MDMin: 63 12:00:49 -900.873113 0.0022 MDMin: 64 12:00:50 -900.873124 0.0022 MDMin: 65 12:00:53 -900.873132 0.0022 MDMin: 66 12:00:55 -900.873139 0.0019 MDMin: 67 12:00:58 -900.873144 0.0019 MDMin: 68 12:00:58 -900.873153 0.0018 MDMin: 69 12:01:00 -900.873160 0.0019 MDMin: 70 12:01:01 -900.873166 0.0017 MDMin: 71 12:01:02 -900.873170 0.0017 MDMin: 72 12:01:04 -900.873174 0.0016 MDMin: 73 12:01:07 -900.873181 0.0016 MDMin: 74 12:01:09 -900.873185 0.0016 MDMin: 75 12:01:11 -900.873190 0.0013 MDMin: 76 12:01:14 -900.873193 0.0014 MDMin: 77 12:01:17 -900.873196 0.0013 MDMin: 78 12:01:20 -900.873201 0.0015 MDMin: 79 12:01:23 -900.873204 0.0015 MDMin: 80 12:01:25 -900.873207 0.0011 MDMin: 81 12:01:28 -900.873210 0.0011 MDMin: 82 12:01:30 -900.873212 0.0013 MDMin: 83 12:01:33 -900.873216 0.0013 MDMin: 84 12:01:36 -900.873219 0.0012 MDMin: 85 12:01:38 -900.873220 0.0011 MDMin: 86 12:01:41 -900.873223 0.0009 Optimization terminated successfully. Current function value: 900.870665 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2769699075806784 Migration Energy: 0.55107773242446 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:01:59 -1763.781777 2.1128 MDMin: 1 12:02:03 -1764.095147 1.4588 MDMin: 2 12:02:05 -1764.448187 0.2950 MDMin: 3 12:02:08 -1764.547370 0.1950 MDMin: 4 12:02:12 -1764.570569 0.1532 MDMin: 5 12:02:15 -1764.585104 0.0728 MDMin: 6 12:02:18 -1764.594098 0.0495 MDMin: 7 12:02:21 -1764.602825 0.0449 MDMin: 8 12:02:25 -1764.608408 0.0689 MDMin: 9 12:02:29 -1764.611355 0.0704 MDMin: 10 12:02:32 -1764.612730 0.0400 MDMin: 11 12:02:35 -1764.614450 0.0254 MDMin: 12 12:02:37 -1764.616218 0.0244 MDMin: 13 12:02:42 -1764.618168 0.0263 MDMin: 14 12:02:45 -1764.619908 0.0417 MDMin: 15 12:02:49 -1764.620821 0.0382 MDMin: 16 12:02:53 -1764.621449 0.0192 MDMin: 17 12:02:56 -1764.622302 0.0172 MDMin: 18 12:02:59 -1764.623306 0.0318 MDMin: 19 12:03:00 -1764.624160 0.0452 MDMin: 20 12:03:01 -1764.624563 0.0198 MDMin: 21 12:03:03 -1764.624993 0.0156 MDMin: 22 12:03:04 -1764.625552 0.0157 MDMin: 23 12:03:06 -1764.626205 0.0256 MDMin: 24 12:03:09 -1764.626686 0.0278 MDMin: 25 12:03:11 -1764.626939 0.0132 MDMin: 26 12:03:15 -1764.627279 0.0129 MDMin: 27 12:03:18 -1764.627728 0.0134 MDMin: 28 12:03:20 -1764.628212 0.0154 MDMin: 29 12:03:23 -1764.628497 0.0174 MDMin: 30 12:03:24 -1764.628651 0.0106 MDMin: 31 12:03:25 -1764.628908 0.0102 MDMin: 32 12:03:29 -1764.629254 0.0098 MDMin: 33 12:03:33 -1764.629674 0.0107 MDMin: 34 12:03:36 -1764.629976 0.0293 MDMin: 35 12:03:39 -1764.630054 0.0086 MDMin: 36 12:03:43 -1764.630236 0.0085 MDMin: 37 12:03:46 -1764.630453 0.0098 MDMin: 38 12:03:50 -1764.630650 0.0112 MDMin: 39 12:03:52 -1764.630753 0.0089 MDMin: 40 12:03:55 -1764.630845 0.0074 MDMin: 41 12:03:57 -1764.630969 0.0068 MDMin: 42 12:03:59 -1764.631127 0.0074 MDMin: 43 12:04:01 -1764.631264 0.0117 MDMin: 44 12:04:04 -1764.631337 0.0069 MDMin: 45 12:04:08 -1764.631403 0.0058 MDMin: 46 12:04:09 -1764.631490 0.0060 MDMin: 47 12:04:11 -1764.631600 0.0064 MDMin: 48 12:04:12 -1764.631701 0.0082 MDMin: 49 12:04:14 -1764.631751 0.0056 MDMin: 50 12:04:16 -1764.631796 0.0050 MDMin: 51 12:04:19 -1764.631857 0.0046 MDMin: 52 12:04:21 -1764.631935 0.0050 MDMin: 53 12:04:24 -1764.632005 0.0070 MDMin: 54 12:04:25 -1764.632042 0.0047 MDMin: 55 12:04:26 -1764.632073 0.0039 MDMin: 56 12:04:27 -1764.632115 0.0040 MDMin: 57 12:04:30 -1764.632170 0.0039 MDMin: 58 12:04:32 -1764.632221 0.0053 MDMin: 59 12:04:34 -1764.632250 0.0039 MDMin: 60 12:04:36 -1764.632269 0.0034 MDMin: 61 12:04:37 -1764.632298 0.0031 MDMin: 62 12:04:39 -1764.632336 0.0032 MDMin: 63 12:04:43 -1764.632377 0.0038 MDMin: 64 12:04:45 -1764.632403 0.0040 MDMin: 65 12:04:47 -1764.632412 0.0027 MDMin: 66 12:04:50 -1764.632431 0.0026 MDMin: 67 12:04:53 -1764.632458 0.0025 MDMin: 68 12:04:57 -1764.632490 0.0027 MDMin: 69 12:05:00 -1764.632518 0.0045 MDMin: 70 12:05:02 -1764.632528 0.0021 MDMin: 71 12:05:06 -1764.632539 0.0021 MDMin: 72 12:05:07 -1764.632556 0.0020 MDMin: 73 12:05:08 -1764.632574 0.0025 MDMin: 74 12:05:10 -1764.632592 0.0031 MDMin: 75 12:05:12 -1764.632598 0.0017 MDMin: 76 12:05:16 -1764.632607 0.0017 MDMin: 77 12:05:18 -1764.632617 0.0016 MDMin: 78 12:05:20 -1764.632631 0.0022 MDMin: 79 12:05:21 -1764.632641 0.0026 MDMin: 80 12:05:23 -1764.632646 0.0015 MDMin: 81 12:05:24 -1764.632653 0.0013 MDMin: 82 12:05:25 -1764.632660 0.0015 MDMin: 83 12:05:26 -1764.632670 0.0018 MDMin: 84 12:05:27 -1764.632678 0.0021 MDMin: 85 12:05:29 -1764.632681 0.0012 MDMin: 86 12:05:30 -1764.632686 0.0013 MDMin: 87 12:05:32 -1764.632691 0.0016 MDMin: 88 12:05:34 -1764.632699 0.0024 MDMin: 89 12:05:36 -1764.632704 0.0035 MDMin: 90 12:05:38 -1764.632709 0.0011 MDMin: 91 12:05:41 -1764.632712 0.0010 MDMin: 92 12:05:42 -1764.632716 0.0012 MDMin: 93 12:05:43 -1764.632719 0.0015 MDMin: 94 12:05:44 -1764.632723 0.0013 MDMin: 95 12:05:45 -1764.632726 0.0011 MDMin: 96 12:05:48 -1764.632727 0.0009 Optimization terminated successfully. Current function value: 1764.630131 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2760762629695819 Migration Energy: 0.5512742482126214 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:06:04 -3052.338625 2.1160 MDMin: 1 12:06:07 -3052.652806 1.4603 MDMin: 2 12:06:09 -3053.006202 0.2945 MDMin: 3 12:06:12 -3053.105148 0.1962 MDMin: 4 12:06:15 -3053.128403 0.1529 MDMin: 5 12:06:17 -3053.142909 0.0732 MDMin: 6 12:06:19 -3053.151933 0.0495 MDMin: 7 12:06:21 -3053.160688 0.0456 MDMin: 8 12:06:22 -3053.166193 0.0685 MDMin: 9 12:06:25 -3053.169203 0.0688 MDMin: 10 12:06:27 -3053.170586 0.0389 MDMin: 11 12:06:29 -3053.172288 0.0253 MDMin: 12 12:06:31 -3053.174033 0.0244 MDMin: 13 12:06:32 -3053.175929 0.0265 MDMin: 14 12:06:36 -3053.177583 0.0419 MDMin: 15 12:06:38 -3053.178428 0.0353 MDMin: 16 12:06:40 -3053.179044 0.0190 MDMin: 17 12:06:42 -3053.179861 0.0174 MDMin: 18 12:06:45 -3053.180803 0.0323 MDMin: 19 12:06:46 -3053.181571 0.0433 MDMin: 20 12:06:47 -3053.181937 0.0176 MDMin: 21 12:06:49 -3053.182366 0.0150 MDMin: 22 12:06:51 -3053.182923 0.0160 MDMin: 23 12:06:52 -3053.183528 0.0271 MDMin: 24 12:06:55 -3053.183957 0.0252 MDMin: 25 12:06:56 -3053.184192 0.0122 MDMin: 26 12:06:57 -3053.184529 0.0123 MDMin: 27 12:06:58 -3053.184991 0.0129 MDMin: 28 12:07:00 -3053.185461 0.0150 MDMin: 29 12:07:01 -3053.185751 0.0175 MDMin: 30 12:07:02 -3053.185898 0.0100 MDMin: 31 12:07:03 -3053.186156 0.0097 MDMin: 32 12:07:04 -3053.186511 0.0092 MDMin: 33 12:07:06 -3053.186952 0.0097 MDMin: 34 12:07:08 -3053.187316 0.0308 MDMin: 35 12:07:09 -3053.187417 0.0082 MDMin: 36 12:07:10 -3053.187591 0.0077 MDMin: 37 12:07:12 -3053.187837 0.0075 MDMin: 38 12:07:14 -3053.188131 0.0071 MDMin: 39 12:07:17 -3053.188433 0.0138 MDMin: 40 12:07:18 -3053.188538 0.0085 MDMin: 41 12:07:20 -3053.188593 0.0063 MDMin: 42 12:07:21 -3053.188709 0.0062 MDMin: 43 12:07:22 -3053.188869 0.0058 MDMin: 44 12:07:24 -3053.189068 0.0064 MDMin: 45 12:07:25 -3053.189235 0.0119 MDMin: 46 12:07:26 -3053.189291 0.0053 MDMin: 47 12:07:28 -3053.189371 0.0051 MDMin: 48 12:07:31 -3053.189481 0.0051 MDMin: 49 12:07:33 -3053.189615 0.0049 MDMin: 50 12:07:34 -3053.189735 0.0071 MDMin: 51 12:07:36 -3053.189780 0.0044 MDMin: 52 12:07:38 -3053.189833 0.0044 MDMin: 53 12:07:39 -3053.189908 0.0041 MDMin: 54 12:07:41 -3053.190001 0.0044 MDMin: 55 12:07:44 -3053.190083 0.0049 MDMin: 56 12:07:46 -3053.190122 0.0040 MDMin: 57 12:07:47 -3053.190160 0.0036 MDMin: 58 12:07:48 -3053.190213 0.0037 MDMin: 59 12:07:49 -3053.190279 0.0037 MDMin: 60 12:07:51 -3053.190339 0.0041 MDMin: 61 12:07:52 -3053.190369 0.0035 MDMin: 62 12:07:53 -3053.190396 0.0033 MDMin: 63 12:07:54 -3053.190436 0.0031 MDMin: 64 12:07:55 -3053.190483 0.0033 MDMin: 65 12:07:56 -3053.190527 0.0043 MDMin: 66 12:07:57 -3053.190548 0.0031 MDMin: 67 12:07:58 -3053.190571 0.0028 MDMin: 68 12:07:59 -3053.190601 0.0029 MDMin: 69 12:08:00 -3053.190638 0.0030 MDMin: 70 12:08:01 -3053.190669 0.0032 MDMin: 71 12:08:02 -3053.190686 0.0026 MDMin: 72 12:08:03 -3053.190704 0.0026 MDMin: 73 12:08:05 -3053.190730 0.0025 MDMin: 74 12:08:07 -3053.190759 0.0026 MDMin: 75 12:08:08 -3053.190782 0.0029 MDMin: 76 12:08:09 -3053.190795 0.0023 MDMin: 77 12:08:09 -3053.190810 0.0022 MDMin: 78 12:08:10 -3053.190833 0.0022 MDMin: 79 12:08:11 -3053.190856 0.0024 MDMin: 80 12:08:12 -3053.190875 0.0024 MDMin: 81 12:08:13 -3053.190883 0.0019 MDMin: 82 12:08:15 -3053.190896 0.0019 MDMin: 83 12:08:16 -3053.190915 0.0018 MDMin: 84 12:08:16 -3053.190936 0.0025 MDMin: 85 12:08:17 -3053.190954 0.0024 MDMin: 86 12:08:18 -3053.190960 0.0017 MDMin: 87 12:08:20 -3053.190970 0.0016 MDMin: 88 12:08:21 -3053.190986 0.0019 MDMin: 89 12:08:23 -3053.191003 0.0030 MDMin: 90 12:08:25 -3053.191021 0.0059 MDMin: 91 12:08:26 -3053.191027 0.0085 MDMin: 92 12:08:27 -3053.191045 0.0037 MDMin: 93 12:08:29 -3053.191055 0.0014 MDMin: 94 12:08:30 -3053.191065 0.0016 MDMin: 95 12:08:32 -3053.191074 0.0022 MDMin: 96 12:08:33 -3053.191082 0.0020 MDMin: 97 12:08:35 -3053.191087 0.0013 MDMin: 98 12:08:37 -3053.191092 0.0012 MDMin: 99 12:08:38 -3053.191100 0.0012 MDMin: 100 12:08:40 -3053.191107 0.0014 MDMin: 101 12:08:41 -3053.191113 0.0020 MDMin: 102 12:08:43 -3053.191117 0.0011 MDMin: 103 12:08:44 -3053.191120 0.0012 MDMin: 104 12:08:45 -3053.191127 0.0015 MDMin: 105 12:08:46 -3053.191132 0.0021 MDMin: 106 12:08:47 -3053.191137 0.0024 MDMin: 107 12:08:49 -3053.191140 0.0010 Optimization terminated successfully. Current function value: 3053.188527 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2757463098873814 Migration Energy: 0.55137092217592 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.55107773242446, 1.2769699075806784] [5, 0.5512742482126214, 1.2760762629695819] [6, 0.55137092217592, 1.2757463098873814] [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: [0.55107773242446, 0.5512742482126214] Fitting Results: (array([ 0.55148043, -0.02577256]), 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: [0.5512742482126214, 0.55137092217592] Fitting Results: (array([ 0.55150372, -0.02868348]), 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: [0.55107773242446, 0.5512742482126214, 0.55137092217592] Fitting Results: (array([ 0.55149067, -0.0265128 ]), array([2.93922642e-11]), 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: [1.2769699075806784, 1.2760762629695819] Fitting Results: (array([1.27513867, 0.11719929]), 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: [1.2760762629695819, 1.2757463098873814] Fitting Results: (array([1.27529308, 0.09789817]), 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: [1.2769699075806784, 1.2760762629695819, 1.2757463098873814] Fitting Results: (array([1.27520658, 0.11229106]), array([1.29222288e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5515037160815501, 1.3045328093541642e-05] Vacancy Formation Energy: [1.275293077631612, 8.649822552286857e-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" 0.5515037160815501 "source-unit" "eV" "source-std-uncert-value" 1.3045328093541642e-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" 3.614959999918938 "source-unit" "angstrom" } "host-b" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "host-c" { "source-value" 3.614959999918938 "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" [ "Cu" ] } } { "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" 1.275293077631612 "source-unit" "eV" "source-std-uncert-value" 8.649822552286857e-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" 3.614959999918938 "source-unit" "angstrom" } "host-b" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "host-c" { "source-value" 3.614959999918938 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.1599798111794 "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" 3.614959999918938 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614959999918938 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614959999918938 "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" [ "Cu" ] } } ]