element(s): ['B'] AFLOW prototype label: A_tP50_134_a2m2n Parameter names: ['a', 'c/a', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.8519', '0.55774466', '0.12129004', '0.14232422', '0.0042195408', '0.3254531', '0.079671614', '0.33606782', '0.6547272', '0.97830738', '0.33279554', '0.3386069'] Parameter values for parameter set 1: ['8.6218', '0.58752233', '0.62050686', '0.13377229', '0.50415651', '0.3341878', '0.57867604', '0.83218603', '0.65377966', '0.47734083', '0.83146523', '0.34300915'] model name: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0.37129004 0.37129004 0.39232422] [0.25421954 0.25421954 0.5754531 ] [0.82967161 0.58606782 0.4047272 ] [0.72830738 0.58279554 0.0886069 ]] spacegroup = 134 cell = [[8.8519, 0, 0], [0, 8.8519, 0], [0, 0, 4.9371]] ========================================= Step Time Energy fmax BFGS: 0 12:44:21 -275.112812 2.5542 BFGS: 1 12:44:21 -275.597118 2.1125 BFGS: 2 12:44:21 -275.938633 0.2598 BFGS: 3 12:44:21 -275.958981 0.2626 BFGS: 4 12:44:21 -275.973137 0.2648 BFGS: 5 12:44:21 -276.026035 0.2836 BFGS: 6 12:44:21 -276.070367 0.3240 BFGS: 7 12:44:22 -276.129132 0.3344 BFGS: 8 12:44:22 -276.184151 0.2975 BFGS: 9 12:44:22 -276.232266 0.2067 BFGS: 10 12:44:22 -276.266382 0.1773 BFGS: 11 12:44:22 -276.278565 0.1557 BFGS: 12 12:44:22 -276.281240 0.1558 BFGS: 13 12:44:22 -276.283017 0.1615 BFGS: 14 12:44:22 -276.283934 0.1656 BFGS: 15 12:44:22 -276.286597 0.1731 BFGS: 16 12:44:22 -276.291444 0.1774 BFGS: 17 12:44:22 -276.297216 0.1715 BFGS: 18 12:44:22 -276.303890 0.1619 BFGS: 19 12:44:22 -276.310885 0.1550 BFGS: 20 12:44:22 -276.318009 0.1542 BFGS: 21 12:44:22 -276.325061 0.1491 BFGS: 22 12:44:22 -276.331872 0.1408 BFGS: 23 12:44:22 -276.338309 0.1303 BFGS: 24 12:44:22 -276.344270 0.1182 BFGS: 25 12:44:22 -276.349684 0.1050 BFGS: 26 12:44:22 -276.354511 0.0942 BFGS: 27 12:44:22 -276.358821 0.0915 BFGS: 28 12:44:22 -276.362639 0.0957 BFGS: 29 12:44:22 -276.365951 0.0992 BFGS: 30 12:44:22 -276.368738 0.1021 BFGS: 31 12:44:22 -276.370998 0.1044 BFGS: 32 12:44:22 -276.372755 0.1059 BFGS: 33 12:44:22 -276.374088 0.1064 BFGS: 34 12:44:22 -276.375207 0.1052 BFGS: 35 12:44:22 -276.376555 0.1011 BFGS: 36 12:44:22 -276.378944 0.0994 BFGS: 37 12:44:22 -276.383084 0.0952 BFGS: 38 12:44:22 -276.387969 0.0780 BFGS: 39 12:44:22 -276.393085 0.0510 BFGS: 40 12:44:22 -276.395344 0.0206 BFGS: 41 12:44:22 -276.395698 0.0095 BFGS: 42 12:44:22 -276.395767 0.0034 BFGS: 43 12:44:22 -276.395773 0.0016 BFGS: 44 12:44:22 -276.395775 0.0003 BFGS: 45 12:44:22 -276.395775 0.0001 BFGS: 46 12:44:22 -276.395775 0.0001 BFGS: 47 12:44:22 -276.395775 0.0000 BFGS: 48 12:44:22 -276.395775 0.0000 BFGS: 49 12:44:22 -276.395775 0.0000 BFGS: 50 12:44:22 -276.395775 0.0000 BFGS: 51 12:44:22 -276.395775 0.0000 BFGS: 52 12:44:22 -276.395775 0.0000 BFGS: 53 12:44:22 -276.395775 0.0000 BFGS: 54 12:44:22 -276.395775 0.0000 BFGS: 55 12:44:22 -276.395775 0.0000 BFGS: 56 12:44:22 -276.395775 0.0000 Minimization converged after 56 steps. Maximum force component: 5.065145976257403e-09 eV/Angstrom Maximum stress component: 9.852591611093973e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[5.55546905e-34 2.53475027e-35 1.16004356e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.74269063e-01 3.74269063e-01 3.67741798e-01] [6.25730937e-01 6.25730937e-01 3.67741798e-01] [1.25730937e-01 8.74269063e-01 8.67741798e-01] [8.74269063e-01 1.25730937e-01 8.67741798e-01] [6.25730937e-01 3.74269063e-01 6.32258202e-01] [3.74269063e-01 6.25730937e-01 6.32258202e-01] [8.74269063e-01 8.74269063e-01 1.32258202e-01] [1.25730937e-01 1.25730937e-01 1.32258202e-01] [2.63188080e-01 2.63188080e-01 5.79260950e-01] [7.36811920e-01 7.36811920e-01 5.79260950e-01] [2.36811920e-01 7.63188080e-01 7.92609499e-02] [7.63188080e-01 2.36811920e-01 7.92609499e-02] [7.36811920e-01 2.63188080e-01 4.20739050e-01] [2.63188080e-01 7.36811920e-01 4.20739050e-01] [7.63188080e-01 7.63188080e-01 9.20739050e-01] [2.36811920e-01 2.36811920e-01 9.20739050e-01] [8.26548253e-01 5.84164348e-01 3.94073425e-01] [1.73451747e-01 4.15835652e-01 3.94073425e-01] [9.15835652e-01 3.26548253e-01 8.94073425e-01] [8.41643477e-02 6.73451747e-01 8.94073425e-01] [1.73451747e-01 5.84164348e-01 6.05926575e-01] [8.26548253e-01 4.15835652e-01 6.05926575e-01] [8.41643477e-02 3.26548253e-01 1.05926575e-01] [9.15835652e-01 6.73451747e-01 1.05926575e-01] [6.73451747e-01 9.15835652e-01 1.05926575e-01] [3.26548253e-01 8.41643477e-02 1.05926575e-01] [5.84164348e-01 1.73451747e-01 6.05926575e-01] [4.15835652e-01 8.26548253e-01 6.05926575e-01] [3.26548253e-01 9.15835652e-01 8.94073425e-01] [6.73451747e-01 8.41643477e-02 8.94073425e-01] [4.15835652e-01 1.73451747e-01 3.94073425e-01] [5.84164348e-01 8.26548253e-01 3.94073425e-01] [7.32364642e-01 5.87269668e-01 8.22358962e-02] [2.67635358e-01 4.12730332e-01 8.22358962e-02] [9.12730332e-01 2.32364642e-01 5.82235896e-01] [8.72696684e-02 7.67635358e-01 5.82235896e-01] [2.67635358e-01 5.87269668e-01 9.17764104e-01] [7.32364642e-01 4.12730332e-01 9.17764104e-01] [8.72696684e-02 2.32364642e-01 4.17764104e-01] [9.12730332e-01 7.67635358e-01 4.17764104e-01] [7.67635358e-01 9.12730332e-01 4.17764104e-01] [2.32364642e-01 8.72696684e-02 4.17764104e-01] [5.87269668e-01 2.67635358e-01 9.17764104e-01] [4.12730332e-01 7.32364642e-01 9.17764104e-01] [2.32364642e-01 9.12730332e-01 5.82235896e-01] [7.67635358e-01 8.72696684e-02 5.82235896e-01] [4.12730332e-01 2.67635358e-01 8.22358962e-02] [5.87269668e-01 7.32364642e-01 8.22358962e-02]] cellpar = Cell([[8.711296019240457, 7.15954387969368e-36, -9.034197595834957e-40], [6.467977135432314e-36, 8.711296019240457, 9.637229041789273e-22], [-2.1423734485797816e-38, 4.0310353698392503e-22, 5.061537339169163]]) forces = [[-5.61764765e-67 -7.51625094e-31 8.73435703e-31] [ 6.35679244e-67 8.59000108e-31 4.99106116e-31] [-3.79076752e-09 -3.79076752e-09 2.36184260e-09] [ 3.79076752e-09 3.79076752e-09 2.36184260e-09] [ 3.79076752e-09 -3.79076752e-09 2.36184260e-09] [-3.79076752e-09 3.79076752e-09 2.36184260e-09] [ 3.79076752e-09 -3.79076752e-09 -2.36184260e-09] [-3.79076752e-09 3.79076752e-09 -2.36184260e-09] [-3.79076752e-09 -3.79076752e-09 -2.36184260e-09] [ 3.79076752e-09 3.79076752e-09 -2.36184260e-09] [ 2.74512488e-09 2.74512488e-09 -5.06514598e-09] [-2.74512488e-09 -2.74512488e-09 -5.06514598e-09] [-2.74512488e-09 2.74512488e-09 -5.06514598e-09] [ 2.74512488e-09 -2.74512488e-09 -5.06514598e-09] [-2.74512488e-09 2.74512488e-09 5.06514598e-09] [ 2.74512488e-09 -2.74512488e-09 5.06514598e-09] [ 2.74512488e-09 2.74512488e-09 5.06514598e-09] [-2.74512488e-09 -2.74512488e-09 5.06514598e-09] [ 1.92346739e-09 -3.60706058e-09 -2.92745765e-09] [-1.92346739e-09 3.60706058e-09 -2.92745765e-09] [ 3.60706058e-09 1.92346739e-09 -2.92745765e-09] [-3.60706058e-09 -1.92346739e-09 -2.92745765e-09] [-1.92346739e-09 -3.60706058e-09 2.92745765e-09] [ 1.92346739e-09 3.60706058e-09 2.92745765e-09] [-3.60706058e-09 1.92346739e-09 2.92745765e-09] [ 3.60706058e-09 -1.92346739e-09 2.92745765e-09] [-1.92346739e-09 3.60706058e-09 2.92745765e-09] [ 1.92346739e-09 -3.60706058e-09 2.92745765e-09] [-3.60706058e-09 -1.92346739e-09 2.92745765e-09] [ 3.60706058e-09 1.92346739e-09 2.92745765e-09] [ 1.92346739e-09 3.60706058e-09 -2.92745765e-09] [-1.92346739e-09 -3.60706058e-09 -2.92745765e-09] [ 3.60706058e-09 -1.92346739e-09 -2.92745765e-09] [-3.60706058e-09 1.92346739e-09 -2.92745765e-09] [-2.45107694e-09 1.11551546e-10 4.61622546e-11] [ 2.45107694e-09 -1.11551546e-10 4.61622546e-11] [-1.11551546e-10 -2.45107694e-09 4.61622546e-11] [ 1.11551546e-10 2.45107694e-09 4.61622546e-11] [ 2.45107694e-09 1.11551546e-10 -4.61622546e-11] [-2.45107694e-09 -1.11551546e-10 -4.61622546e-11] [ 1.11551546e-10 -2.45107694e-09 -4.61622546e-11] [-1.11551546e-10 2.45107694e-09 -4.61622546e-11] [ 2.45107694e-09 -1.11551546e-10 -4.61622546e-11] [-2.45107694e-09 1.11551546e-10 -4.61622546e-11] [ 1.11551546e-10 2.45107694e-09 -4.61622546e-11] [-1.11551546e-10 -2.45107694e-09 -4.61622546e-11] [-2.45107694e-09 -1.11551546e-10 4.61622546e-11] [ 2.45107694e-09 1.11551546e-10 4.61622546e-11] [-1.11551546e-10 2.45107694e-09 4.61622546e-11] [ 1.11551546e-10 -2.45107694e-09 4.61622546e-11]] stress = [-9.85259161e-11 -9.85259161e-11 -2.78650011e-11 8.59382748e-31 -3.77208839e-49 -1.07240016e-62] energy per atom = -5.527915496672949 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0.87050686 0.87050686 0.38377229] [0.75415651 0.75415651 0.5841878 ] [0.32867604 0.08218603 0.40377966] [0.22734083 0.08146523 0.09300915]] spacegroup = 134 cell = [[8.6218, 0, 0], [0, 8.6218, 0], [0, 0, 5.0655]] ========================================= Step Time Energy fmax BFGS: 0 12:44:24 -261.796228 4.2167 BFGS: 1 12:44:24 -263.966510 1.3516 BFGS: 2 12:44:24 -264.492008 1.3450 BFGS: 3 12:44:24 -265.381538 1.2547 BFGS: 4 12:44:24 -265.632734 1.5069 BFGS: 5 12:44:24 -265.989296 1.6168 BFGS: 6 12:44:24 -266.295736 1.6669 BFGS: 7 12:44:24 -266.559082 1.6656 BFGS: 8 12:44:24 -266.795712 1.6688 BFGS: 9 12:44:24 -267.027880 1.6592 BFGS: 10 12:44:24 -267.256152 1.6499 BFGS: 11 12:44:24 -267.483797 1.6340 BFGS: 12 12:44:24 -267.707081 1.6174 BFGS: 13 12:44:24 -267.926952 1.5979 BFGS: 14 12:44:24 -268.142580 1.5766 BFGS: 15 12:44:24 -268.353899 1.5534 BFGS: 16 12:44:24 -268.560458 1.5287 BFGS: 17 12:44:24 -268.762030 1.5027 BFGS: 18 12:44:24 -268.958303 1.4756 BFGS: 19 12:44:24 -269.149070 1.4476 BFGS: 20 12:44:25 -269.334128 1.4189 BFGS: 21 12:44:25 -269.513343 1.3896 BFGS: 22 12:44:25 -269.686611 1.3598 BFGS: 23 12:44:25 -269.853878 1.3296 BFGS: 24 12:44:25 -270.015123 1.2991 BFGS: 25 12:44:25 -270.170363 1.2684 BFGS: 26 12:44:25 -270.319644 1.2375 BFGS: 27 12:44:25 -270.463036 1.2066 BFGS: 28 12:44:25 -270.600632 1.1755 BFGS: 29 12:44:25 -270.732472 1.1485 BFGS: 30 12:44:25 -270.859558 1.1214 BFGS: 31 12:44:25 -270.980422 1.0935 BFGS: 32 12:44:25 -271.096634 1.0646 BFGS: 33 12:44:25 -271.207248 1.0358 BFGS: 34 12:44:25 -271.313246 1.0064 BFGS: 35 12:44:25 -271.414164 0.9773 BFGS: 36 12:44:25 -271.510645 0.9478 BFGS: 37 12:44:25 -271.602490 0.9185 BFGS: 38 12:44:25 -271.690137 0.8891 BFGS: 39 12:44:25 -271.773521 0.8598 BFGS: 40 12:44:25 -271.852954 0.8305 BFGS: 41 12:44:25 -271.928443 0.8012 BFGS: 42 12:44:25 -272.000213 0.7719 BFGS: 43 12:44:25 -272.068308 0.7427 BFGS: 44 12:44:25 -272.132898 0.7135 BFGS: 45 12:44:25 -272.194041 0.6844 BFGS: 46 12:44:25 -272.251872 0.6553 BFGS: 47 12:44:25 -272.306453 0.6262 BFGS: 48 12:44:25 -272.357892 0.5971 BFGS: 49 12:44:25 -272.406251 0.5681 BFGS: 50 12:44:25 -272.451624 0.5391 BFGS: 51 12:44:25 -272.494140 0.5104 BFGS: 52 12:44:25 -272.533970 0.4818 BFGS: 53 12:44:25 -272.571101 0.4535 BFGS: 54 12:44:25 -272.605786 0.4260 BFGS: 55 12:44:25 -272.637868 0.3975 BFGS: 56 12:44:25 -272.667456 0.3687 BFGS: 57 12:44:25 -272.694432 0.3394 BFGS: 58 12:44:25 -272.718918 0.3099 BFGS: 59 12:44:25 -272.740855 0.2802 BFGS: 60 12:44:25 -272.760346 0.2503 BFGS: 61 12:44:25 -272.777444 0.2230 BFGS: 62 12:44:26 -272.792602 0.1973 BFGS: 63 12:44:26 -272.805952 0.1726 BFGS: 64 12:44:26 -272.817592 0.1482 BFGS: 65 12:44:26 -272.827508 0.1240 BFGS: 66 12:44:26 -272.835749 0.0996 BFGS: 67 12:44:26 -272.842332 0.0867 BFGS: 68 12:44:26 -272.847388 0.0825 BFGS: 69 12:44:26 -272.851269 0.0872 BFGS: 70 12:44:26 -272.854357 0.1057 BFGS: 71 12:44:26 -272.858848 0.1253 BFGS: 72 12:44:26 -272.879185 0.2631 BFGS: 73 12:44:26 -273.040435 0.9493 BFGS: 74 12:44:26 -273.603693 1.6336 BFGS: 75 12:44:26 -274.417402 1.6415 BFGS: 76 12:44:27 -275.171005 0.8569 BFGS: 77 12:44:27 -275.536696 0.9094 BFGS: 78 12:44:27 -275.657948 0.3675 BFGS: 79 12:44:27 -275.700494 0.3057 BFGS: 80 12:44:27 -275.730047 0.3477 BFGS: 81 12:44:27 -275.753211 0.3879 BFGS: 82 12:44:27 -275.772390 0.4290 BFGS: 83 12:44:27 -275.788915 0.4720 BFGS: 84 12:44:27 -275.804030 0.5177 BFGS: 85 12:44:27 -275.819329 0.5636 BFGS: 86 12:44:27 -275.834962 0.5762 BFGS: 87 12:44:27 -275.852026 0.5772 BFGS: 88 12:44:27 -275.869065 0.5720 BFGS: 89 12:44:27 -275.886427 0.5635 BFGS: 90 12:44:27 -275.904191 0.5535 BFGS: 91 12:44:27 -275.922351 0.5425 BFGS: 92 12:44:27 -275.940859 0.5310 BFGS: 93 12:44:27 -275.959634 0.5171 BFGS: 94 12:44:27 -275.978397 0.4961 BFGS: 95 12:44:27 -275.997560 0.4775 BFGS: 96 12:44:27 -276.016814 0.4592 BFGS: 97 12:44:27 -276.036159 0.4416 BFGS: 98 12:44:28 -276.055453 0.4241 BFGS: 99 12:44:28 -276.074607 0.4069 BFGS: 100 12:44:28 -276.093518 0.3898 BFGS: 101 12:44:28 -276.112094 0.3726 BFGS: 102 12:44:28 -276.130249 0.3555 BFGS: 103 12:44:28 -276.147902 0.3382 BFGS: 104 12:44:28 -276.164981 0.3210 BFGS: 105 12:44:28 -276.181421 0.3037 BFGS: 106 12:44:28 -276.197163 0.2863 BFGS: 107 12:44:28 -276.212154 0.2688 BFGS: 108 12:44:28 -276.226351 0.2517 BFGS: 109 12:44:28 -276.239712 0.2356 BFGS: 110 12:44:28 -276.252203 0.2191 BFGS: 111 12:44:28 -276.263774 0.2021 BFGS: 112 12:44:28 -276.274222 0.1824 BFGS: 113 12:44:28 -276.283536 0.1612 BFGS: 114 12:44:28 -276.291771 0.1410 BFGS: 115 12:44:28 -276.298946 0.1208 BFGS: 116 12:44:29 -276.305069 0.1011 BFGS: 117 12:44:29 -276.310143 0.0826 BFGS: 118 12:44:29 -276.314171 0.0640 BFGS: 119 12:44:29 -276.317154 0.0452 BFGS: 120 12:44:29 -276.319094 0.0263 BFGS: 121 12:44:29 -276.319991 0.0073 BFGS: 122 12:44:29 -276.320059 0.0007 BFGS: 123 12:44:29 -276.320060 0.0005 BFGS: 124 12:44:29 -276.320060 0.0001 BFGS: 125 12:44:29 -276.320060 0.0001 BFGS: 126 12:44:29 -276.320060 0.0000 BFGS: 127 12:44:29 -276.320060 0.0000 BFGS: 128 12:44:29 -276.320060 0.0000 BFGS: 129 12:44:29 -276.320060 0.0000 BFGS: 130 12:44:29 -276.320060 0.0000 BFGS: 131 12:44:29 -276.320060 0.0000 BFGS: 132 12:44:29 -276.320060 0.0000 BFGS: 133 12:44:29 -276.320060 0.0000 BFGS: 134 12:44:29 -276.320060 0.0000 BFGS: 135 12:44:29 -276.320060 0.0000 BFGS: 136 12:44:29 -276.320060 0.0000 BFGS: 137 12:44:29 -276.320060 0.0000 Minimization converged after 137 steps. Maximum force component: 7.859195670883845e-09 eV/Angstrom Maximum stress component: 9.527639030120164e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[5.02613645e-33 0.00000000e+00 4.57979537e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.86430699e-01 8.86430699e-01 4.52050634e-01] [1.13569301e-01 1.13569301e-01 4.52050634e-01] [6.13569301e-01 3.86430699e-01 9.52050634e-01] [3.86430699e-01 6.13569301e-01 9.52050634e-01] [1.13569301e-01 8.86430699e-01 5.47949366e-01] [8.86430699e-01 1.13569301e-01 5.47949366e-01] [3.86430699e-01 3.86430699e-01 4.79493665e-02] [6.13569301e-01 6.13569301e-01 4.79493665e-02] [7.33726037e-01 7.33726037e-01 5.78196464e-01] [2.66273963e-01 2.66273963e-01 5.78196464e-01] [7.66273963e-01 2.33726037e-01 7.81964641e-02] [2.33726037e-01 7.66273963e-01 7.81964641e-02] [2.66273963e-01 7.33726037e-01 4.21803536e-01] [7.33726037e-01 2.66273963e-01 4.21803536e-01] [2.33726037e-01 2.33726037e-01 9.21803536e-01] [7.66273963e-01 7.66273963e-01 9.21803536e-01] [3.42342305e-01 9.23541150e-02 4.09308372e-01] [6.57657695e-01 9.07645885e-01 4.09308372e-01] [4.07645885e-01 8.42342305e-01 9.09308372e-01] [5.92354115e-01 1.57657695e-01 9.09308372e-01] [6.57657695e-01 9.23541150e-02 5.90691628e-01] [3.42342305e-01 9.07645885e-01 5.90691628e-01] [5.92354115e-01 8.42342305e-01 9.06916284e-02] [4.07645885e-01 1.57657695e-01 9.06916284e-02] [1.57657695e-01 4.07645885e-01 9.06916284e-02] [8.42342305e-01 5.92354115e-01 9.06916284e-02] [9.23541150e-02 6.57657695e-01 5.90691628e-01] [9.07645885e-01 3.42342305e-01 5.90691628e-01] [8.42342305e-01 4.07645885e-01 9.09308372e-01] [1.57657695e-01 5.92354115e-01 9.09308372e-01] [9.07645885e-01 6.57657695e-01 4.09308372e-01] [9.23541150e-02 3.42342305e-01 4.09308372e-01] [2.09002476e-01 5.53457748e-02 1.44545452e-01] [7.90997524e-01 9.44654225e-01 1.44545452e-01] [4.44654225e-01 7.09002476e-01 6.44545452e-01] [5.55345775e-01 2.90997524e-01 6.44545452e-01] [7.90997524e-01 5.53457748e-02 8.55454548e-01] [2.09002476e-01 9.44654225e-01 8.55454548e-01] [5.55345775e-01 7.09002476e-01 3.55454548e-01] [4.44654225e-01 2.90997524e-01 3.55454548e-01] [2.90997524e-01 4.44654225e-01 3.55454548e-01] [7.09002476e-01 5.55345775e-01 3.55454548e-01] [5.53457748e-02 7.90997524e-01 8.55454548e-01] [9.44654225e-01 2.09002476e-01 8.55454548e-01] [7.09002476e-01 4.44654225e-01 6.44545452e-01] [2.90997524e-01 5.55345775e-01 6.44545452e-01] [9.44654225e-01 7.90997524e-01 1.44545452e-01] [5.53457748e-02 2.09002476e-01 1.44545452e-01]] cellpar = Cell([[7.867351668609236, -2.991915488220389e-37, 4.271402039843193e-38], [1.648795310380552e-35, 7.867351668609197, -1.6464288190869483e-19], [2.5339550599711477e-37, -1.1167031780395346e-19, 5.190776702133346]]) forces = [[-9.99469041e-68 4.40461740e-50 -2.04740040e-30] [ 1.24933630e-68 -5.50577175e-51 2.55925051e-31] [ 9.74705206e-10 9.74705206e-10 -4.16168744e-09] [-9.74705206e-10 -9.74705206e-10 -4.16168744e-09] [-9.74705206e-10 9.74705206e-10 -4.16168744e-09] [ 9.74705206e-10 -9.74705206e-10 -4.16168744e-09] [-9.74705206e-10 9.74705206e-10 4.16168744e-09] [ 9.74705206e-10 -9.74705206e-10 4.16168744e-09] [ 9.74705206e-10 9.74705206e-10 4.16168744e-09] [-9.74705206e-10 -9.74705206e-10 4.16168744e-09] [ 2.10797905e-10 2.10797905e-10 -5.91669066e-09] [-2.10797905e-10 -2.10797905e-10 -5.91669066e-09] [-2.10797905e-10 2.10797905e-10 -5.91669066e-09] [ 2.10797905e-10 -2.10797905e-10 -5.91669066e-09] [-2.10797905e-10 2.10797905e-10 5.91669066e-09] [ 2.10797905e-10 -2.10797905e-10 5.91669066e-09] [ 2.10797905e-10 2.10797905e-10 5.91669066e-09] [-2.10797905e-10 -2.10797905e-10 5.91669066e-09] [-3.08042600e-09 -4.26342311e-09 -2.52556365e-10] [ 3.08042600e-09 4.26342311e-09 -2.52556365e-10] [ 4.26342311e-09 -3.08042600e-09 -2.52556365e-10] [-4.26342311e-09 3.08042600e-09 -2.52556365e-10] [ 3.08042600e-09 -4.26342311e-09 2.52556365e-10] [-3.08042600e-09 4.26342311e-09 2.52556365e-10] [-4.26342311e-09 -3.08042600e-09 2.52556365e-10] [ 4.26342311e-09 3.08042600e-09 2.52556365e-10] [ 3.08042600e-09 4.26342311e-09 2.52556365e-10] [-3.08042600e-09 -4.26342311e-09 2.52556365e-10] [-4.26342311e-09 3.08042600e-09 2.52556365e-10] [ 4.26342311e-09 -3.08042600e-09 2.52556365e-10] [-3.08042600e-09 4.26342311e-09 -2.52556365e-10] [ 3.08042600e-09 -4.26342311e-09 -2.52556365e-10] [ 4.26342311e-09 3.08042600e-09 -2.52556365e-10] [-4.26342311e-09 -3.08042600e-09 -2.52556365e-10] [ 7.26865202e-10 -7.85919567e-09 2.80447656e-10] [-7.26865202e-10 7.85919567e-09 2.80447656e-10] [ 7.85919567e-09 7.26865202e-10 2.80447656e-10] [-7.85919567e-09 -7.26865202e-10 2.80447656e-10] [-7.26865202e-10 -7.85919567e-09 -2.80447656e-10] [ 7.26865202e-10 7.85919567e-09 -2.80447656e-10] [-7.85919567e-09 7.26865202e-10 -2.80447656e-10] [ 7.85919567e-09 -7.26865202e-10 -2.80447656e-10] [-7.26865202e-10 7.85919567e-09 -2.80447656e-10] [ 7.26865202e-10 -7.85919567e-09 -2.80447656e-10] [-7.85919567e-09 -7.26865202e-10 -2.80447656e-10] [ 7.85919567e-09 7.26865202e-10 -2.80447656e-10] [ 7.26865202e-10 7.85919567e-09 2.80447656e-10] [-7.26865202e-10 -7.85919567e-09 2.80447656e-10] [ 7.85919567e-09 -7.26865202e-10 2.80447656e-10] [-7.85919567e-09 7.26865202e-10 2.80447656e-10]] stress = [-9.52763903e-11 -9.52763903e-11 6.87614334e-11 -7.46392417e-29 -9.65849652e-33 2.24550277e-50] energy per atom = -5.526401194846077 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1