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 18:00:04 -275.112812 2.554209 BFGS: 1 18:00:04 -275.597118 2.112467 BFGS: 2 18:00:05 -275.938633 0.259818 BFGS: 3 18:00:05 -275.958981 0.262581 BFGS: 4 18:00:06 -275.973137 0.264795 BFGS: 5 18:00:07 -276.026035 0.283610 BFGS: 6 18:00:07 -276.070367 0.324044 BFGS: 7 18:00:08 -276.129132 0.334432 BFGS: 8 18:00:09 -276.184151 0.297528 BFGS: 9 18:00:10 -276.232266 0.206680 BFGS: 10 18:00:10 -276.266382 0.177306 BFGS: 11 18:00:11 -276.278565 0.155674 BFGS: 12 18:00:12 -276.281240 0.155786 BFGS: 13 18:00:14 -276.283017 0.161481 BFGS: 14 18:00:15 -276.283934 0.165642 BFGS: 15 18:00:15 -276.286597 0.173068 BFGS: 16 18:00:15 -276.291444 0.177387 BFGS: 17 18:00:16 -276.297216 0.171475 BFGS: 18 18:00:16 -276.303890 0.161943 BFGS: 19 18:00:16 -276.310885 0.154979 BFGS: 20 18:00:17 -276.318009 0.154203 BFGS: 21 18:00:18 -276.325061 0.149065 BFGS: 22 18:00:19 -276.331872 0.140811 BFGS: 23 18:00:20 -276.338309 0.130326 BFGS: 24 18:00:21 -276.344270 0.118248 BFGS: 25 18:00:22 -276.349684 0.105036 BFGS: 26 18:00:22 -276.354511 0.094238 BFGS: 27 18:00:22 -276.358821 0.091546 BFGS: 28 18:00:22 -276.362639 0.095716 BFGS: 29 18:00:22 -276.365951 0.099204 BFGS: 30 18:00:22 -276.368738 0.102119 BFGS: 31 18:00:22 -276.370998 0.104392 BFGS: 32 18:00:22 -276.372755 0.105913 BFGS: 33 18:00:22 -276.374088 0.106397 BFGS: 34 18:00:22 -276.375207 0.105205 BFGS: 35 18:00:22 -276.376555 0.101082 BFGS: 36 18:00:22 -276.378944 0.099392 BFGS: 37 18:00:22 -276.383084 0.095192 BFGS: 38 18:00:22 -276.387969 0.078049 BFGS: 39 18:00:22 -276.393085 0.050959 BFGS: 40 18:00:23 -276.395344 0.020562 BFGS: 41 18:00:23 -276.395698 0.009531 BFGS: 42 18:00:23 -276.395767 0.003416 BFGS: 43 18:00:23 -276.395773 0.001573 BFGS: 44 18:00:23 -276.395775 0.000334 BFGS: 45 18:00:23 -276.395775 0.000115 BFGS: 46 18:00:23 -276.395775 0.000057 BFGS: 47 18:00:23 -276.395775 0.000030 BFGS: 48 18:00:23 -276.395775 0.000009 BFGS: 49 18:00:23 -276.395775 0.000004 BFGS: 50 18:00:23 -276.395775 0.000003 BFGS: 51 18:00:23 -276.395775 0.000001 BFGS: 52 18:00:24 -276.395775 0.000000 BFGS: 53 18:00:24 -276.395775 0.000000 BFGS: 54 18:00:24 -276.395775 0.000000 BFGS: 55 18:00:24 -276.395775 0.000000 BFGS: 56 18:00:25 -276.395775 0.000000 Minimization converged after 56 steps. Maximum force component: 5.065145715181519e-09 eV/Angstrom Maximum stress component: 9.852595621563309e-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 = [[2.59013524e-33 1.43745848e-34 1.59337079e-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([[8.71129601924045, 2.4219657820127466e-36, 1.1096496889345235e-52], [4.304851600184877e-36, 8.71129601924045, -3.278235508223587e-17], [2.9683833877886594e-51, -1.828669342014767e-17, 5.061537339169171]]) forces = [[-6.36736712e-67 -1.28850016e-30 4.84888468e-48] [ 4.24491141e-67 8.59000108e-31 -1.24776529e-31] [-3.79078481e-09 -3.79078481e-09 2.36182605e-09] [ 3.79078481e-09 3.79078481e-09 2.36182605e-09] [ 3.79078481e-09 -3.79078481e-09 2.36182605e-09] [-3.79078481e-09 3.79078481e-09 2.36182605e-09] [ 3.79078481e-09 -3.79078481e-09 -2.36182605e-09] [-3.79078481e-09 3.79078481e-09 -2.36182605e-09] [-3.79078481e-09 -3.79078481e-09 -2.36182605e-09] [ 3.79078481e-09 3.79078481e-09 -2.36182605e-09] [ 2.74513069e-09 2.74513069e-09 -5.06514572e-09] [-2.74513069e-09 -2.74513069e-09 -5.06514572e-09] [-2.74513069e-09 2.74513069e-09 -5.06514572e-09] [ 2.74513069e-09 -2.74513069e-09 -5.06514572e-09] [-2.74513069e-09 2.74513069e-09 5.06514572e-09] [ 2.74513069e-09 -2.74513069e-09 5.06514572e-09] [ 2.74513069e-09 2.74513069e-09 5.06514572e-09] [-2.74513069e-09 -2.74513069e-09 5.06514572e-09] [ 1.92348501e-09 -3.60714215e-09 -2.92737798e-09] [-1.92348501e-09 3.60714215e-09 -2.92737798e-09] [ 3.60714215e-09 1.92348501e-09 -2.92737798e-09] [-3.60714215e-09 -1.92348501e-09 -2.92737798e-09] [-1.92348501e-09 -3.60714215e-09 2.92737798e-09] [ 1.92348501e-09 3.60714215e-09 2.92737798e-09] [-3.60714215e-09 1.92348501e-09 2.92737798e-09] [ 3.60714215e-09 -1.92348501e-09 2.92737798e-09] [-1.92348501e-09 3.60714215e-09 2.92737798e-09] [ 1.92348501e-09 -3.60714215e-09 2.92737798e-09] [-3.60714215e-09 -1.92348501e-09 2.92737798e-09] [ 3.60714215e-09 1.92348501e-09 2.92737798e-09] [ 1.92348501e-09 3.60714215e-09 -2.92737798e-09] [-1.92348501e-09 -3.60714215e-09 -2.92737798e-09] [ 3.60714215e-09 -1.92348501e-09 -2.92737798e-09] [-3.60714215e-09 1.92348501e-09 -2.92737798e-09] [-2.45109715e-09 1.11643028e-10 4.61873179e-11] [ 2.45109715e-09 -1.11643028e-10 4.61873179e-11] [-1.11643028e-10 -2.45109715e-09 4.61873179e-11] [ 1.11643028e-10 2.45109715e-09 4.61873179e-11] [ 2.45109715e-09 1.11643028e-10 -4.61873179e-11] [-2.45109715e-09 -1.11643028e-10 -4.61873179e-11] [ 1.11643028e-10 -2.45109715e-09 -4.61873179e-11] [-1.11643028e-10 2.45109715e-09 -4.61873179e-11] [ 2.45109715e-09 -1.11643028e-10 -4.61873179e-11] [-2.45109715e-09 1.11643028e-10 -4.61873179e-11] [ 1.11643028e-10 2.45109715e-09 -4.61873179e-11] [-1.11643028e-10 -2.45109715e-09 -4.61873179e-11] [-2.45109715e-09 -1.11643028e-10 4.61873179e-11] [ 2.45109715e-09 1.11643028e-10 4.61873179e-11] [-1.11643028e-10 2.45109715e-09 4.61873179e-11] [ 1.11643028e-10 -2.45109715e-09 4.61873179e-11]] stress = [-9.85259562e-11 -9.85259562e-11 -2.78630217e-11 4.67019046e-27 5.22648961e-62 -1.64085046e-63] energy per atom = -5.527915496672939 =============================================== ==== 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 18:00:34 -261.796228 4.216682 BFGS: 1 18:00:34 -263.966510 1.351607 BFGS: 2 18:00:34 -264.492008 1.344997 BFGS: 3 18:00:35 -265.381538 1.254693 BFGS: 4 18:00:35 -265.632734 1.506913 BFGS: 5 18:00:36 -265.989296 1.616818 BFGS: 6 18:00:36 -266.295736 1.666929 BFGS: 7 18:00:36 -266.559082 1.665585 BFGS: 8 18:00:36 -266.795712 1.668772 BFGS: 9 18:00:37 -267.027880 1.659193 BFGS: 10 18:00:37 -267.256152 1.649932 BFGS: 11 18:00:37 -267.483797 1.634004 BFGS: 12 18:00:37 -267.707081 1.617394 BFGS: 13 18:00:38 -267.926952 1.597877 BFGS: 14 18:00:38 -268.142580 1.576607 BFGS: 15 18:00:38 -268.353899 1.553381 BFGS: 16 18:00:38 -268.560458 1.528705 BFGS: 17 18:00:39 -268.762030 1.502680 BFGS: 18 18:00:39 -268.958303 1.475599 BFGS: 19 18:00:40 -269.149070 1.447603 BFGS: 20 18:00:40 -269.334128 1.418881 BFGS: 21 18:00:40 -269.513343 1.389554 BFGS: 22 18:00:40 -269.686611 1.359753 BFGS: 23 18:00:41 -269.853878 1.329570 BFGS: 24 18:00:41 -270.015123 1.299095 BFGS: 25 18:00:41 -270.170363 1.268398 BFGS: 26 18:00:41 -270.319644 1.237541 BFGS: 27 18:00:42 -270.463036 1.206572 BFGS: 28 18:00:42 -270.600632 1.175534 BFGS: 29 18:00:42 -270.732472 1.148492 BFGS: 30 18:00:42 -270.859558 1.121395 BFGS: 31 18:00:42 -270.980422 1.093502 BFGS: 32 18:00:42 -271.096634 1.064597 BFGS: 33 18:00:42 -271.207248 1.035795 BFGS: 34 18:00:42 -271.313246 1.006431 BFGS: 35 18:00:42 -271.414164 0.977277 BFGS: 36 18:00:42 -271.510645 0.947817 BFGS: 37 18:00:42 -271.602490 0.918547 BFGS: 38 18:00:42 -271.690137 0.889112 BFGS: 39 18:00:42 -271.773521 0.859831 BFGS: 40 18:00:42 -271.852954 0.830465 BFGS: 41 18:00:42 -271.928443 0.801220 BFGS: 42 18:00:42 -272.000213 0.771932 BFGS: 43 18:00:42 -272.068308 0.742740 BFGS: 44 18:00:42 -272.132898 0.713529 BFGS: 45 18:00:42 -272.194041 0.684394 BFGS: 46 18:00:42 -272.251872 0.655253 BFGS: 47 18:00:42 -272.306453 0.626172 BFGS: 48 18:00:42 -272.357892 0.597092 BFGS: 49 18:00:43 -272.406251 0.568059 BFGS: 50 18:00:43 -272.451624 0.539099 BFGS: 51 18:00:43 -272.494140 0.510387 BFGS: 52 18:00:43 -272.533970 0.481800 BFGS: 53 18:00:43 -272.571101 0.453479 BFGS: 54 18:00:43 -272.605786 0.426014 BFGS: 55 18:00:43 -272.637868 0.397502 BFGS: 56 18:00:44 -272.667456 0.368657 BFGS: 57 18:00:44 -272.694432 0.339381 BFGS: 58 18:00:44 -272.718918 0.309905 BFGS: 59 18:00:44 -272.740855 0.280211 BFGS: 60 18:00:44 -272.760346 0.250325 BFGS: 61 18:00:44 -272.777444 0.223007 BFGS: 62 18:00:45 -272.792602 0.197298 BFGS: 63 18:00:45 -272.805952 0.172575 BFGS: 64 18:00:45 -272.817592 0.148177 BFGS: 65 18:00:45 -272.827508 0.123971 BFGS: 66 18:00:45 -272.835749 0.099554 BFGS: 67 18:00:45 -272.842332 0.086738 BFGS: 68 18:00:45 -272.847388 0.082456 BFGS: 69 18:00:45 -272.851269 0.087228 BFGS: 70 18:00:45 -272.854357 0.105658 BFGS: 71 18:00:46 -272.858848 0.125285 BFGS: 72 18:00:46 -272.879185 0.263130 BFGS: 73 18:00:46 -273.040435 0.949271 BFGS: 74 18:00:46 -273.603693 1.633621 BFGS: 75 18:00:46 -274.417402 1.641497 BFGS: 76 18:00:47 -275.171005 0.856869 BFGS: 77 18:00:47 -275.536696 0.909390 BFGS: 78 18:00:47 -275.657948 0.367489 BFGS: 79 18:00:47 -275.700494 0.305702 BFGS: 80 18:00:47 -275.730047 0.347660 BFGS: 81 18:00:47 -275.753211 0.387910 BFGS: 82 18:00:48 -275.772390 0.428993 BFGS: 83 18:00:48 -275.788915 0.471966 BFGS: 84 18:00:48 -275.804030 0.517715 BFGS: 85 18:00:48 -275.819329 0.563567 BFGS: 86 18:00:49 -275.834962 0.576193 BFGS: 87 18:00:49 -275.852026 0.577245 BFGS: 88 18:00:49 -275.869065 0.571962 BFGS: 89 18:00:49 -275.886427 0.563528 BFGS: 90 18:00:50 -275.904191 0.553497 BFGS: 91 18:00:50 -275.922351 0.542538 BFGS: 92 18:00:50 -275.940859 0.530973 BFGS: 93 18:00:51 -275.959634 0.517115 BFGS: 94 18:00:51 -275.978397 0.496122 BFGS: 95 18:00:51 -275.997560 0.477489 BFGS: 96 18:00:51 -276.016814 0.459170 BFGS: 97 18:00:51 -276.036159 0.441552 BFGS: 98 18:00:52 -276.055453 0.424142 BFGS: 99 18:00:52 -276.074607 0.406920 BFGS: 100 18:00:52 -276.093518 0.389756 BFGS: 101 18:00:52 -276.112094 0.372613 BFGS: 102 18:00:52 -276.130249 0.355451 BFGS: 103 18:00:53 -276.147902 0.338249 BFGS: 104 18:00:53 -276.164981 0.320993 BFGS: 105 18:00:53 -276.181421 0.303675 BFGS: 106 18:00:53 -276.197163 0.286288 BFGS: 107 18:00:53 -276.212154 0.268829 BFGS: 108 18:00:54 -276.226351 0.251692 BFGS: 109 18:00:54 -276.239712 0.235628 BFGS: 110 18:00:54 -276.252203 0.219095 BFGS: 111 18:00:54 -276.263774 0.202150 BFGS: 112 18:00:55 -276.274222 0.182379 BFGS: 113 18:00:55 -276.283536 0.161208 BFGS: 114 18:00:55 -276.291771 0.140980 BFGS: 115 18:00:55 -276.298946 0.120809 BFGS: 116 18:00:55 -276.305069 0.101130 BFGS: 117 18:00:56 -276.310143 0.082604 BFGS: 118 18:00:56 -276.314171 0.063967 BFGS: 119 18:00:56 -276.317154 0.045218 BFGS: 120 18:00:56 -276.319094 0.026343 BFGS: 121 18:00:56 -276.319991 0.007307 BFGS: 122 18:00:56 -276.320059 0.000728 BFGS: 123 18:00:56 -276.320060 0.000488 BFGS: 124 18:00:56 -276.320060 0.000145 BFGS: 125 18:00:57 -276.320060 0.000093 BFGS: 126 18:00:57 -276.320060 0.000020 BFGS: 127 18:00:57 -276.320060 0.000012 BFGS: 128 18:00:57 -276.320060 0.000006 BFGS: 129 18:00:57 -276.320060 0.000003 BFGS: 130 18:00:57 -276.320060 0.000001 BFGS: 131 18:00:57 -276.320060 0.000000 BFGS: 132 18:00:57 -276.320060 0.000000 BFGS: 133 18:00:57 -276.320060 0.000000 BFGS: 134 18:00:58 -276.320060 0.000000 BFGS: 135 18:00:58 -276.320060 0.000000 BFGS: 136 18:00:58 -276.320060 0.000000 BFGS: 137 18:00:58 -276.320060 0.000000 Minimization converged after 137 steps. Maximum force component: 7.859280324196847e-09 eV/Angstrom Maximum stress component: 9.527678838380817e-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 = [[1.60477179e-34 0.00000000e+00 1.49320580e-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([[7.867351668609211, -1.803863870336119e-36, 6.09651756793929e-37], [-2.246471696367922e-36, 7.86735166860924, -1.082572072565892e-18], [9.71197377838755e-41, -8.378174928388734e-19, 5.190776702133343]]) forces = [[ 1.55156154e-30 3.10312308e-30 -4.26999393e-49] [-1.55156154e-30 -3.10312308e-30 -2.55925051e-31] [ 9.74774939e-10 9.74774939e-10 -4.16163437e-09] [-9.74774939e-10 -9.74774939e-10 -4.16163437e-09] [-9.74774939e-10 9.74774939e-10 -4.16163437e-09] [ 9.74774939e-10 -9.74774939e-10 -4.16163437e-09] [-9.74774939e-10 9.74774939e-10 4.16163437e-09] [ 9.74774939e-10 -9.74774939e-10 4.16163437e-09] [ 9.74774939e-10 9.74774939e-10 4.16163437e-09] [-9.74774939e-10 -9.74774939e-10 4.16163437e-09] [ 2.10944175e-10 2.10944175e-10 -5.91650057e-09] [-2.10944175e-10 -2.10944175e-10 -5.91650057e-09] [-2.10944175e-10 2.10944175e-10 -5.91650057e-09] [ 2.10944175e-10 -2.10944175e-10 -5.91650057e-09] [-2.10944175e-10 2.10944175e-10 5.91650057e-09] [ 2.10944175e-10 -2.10944175e-10 5.91650057e-09] [ 2.10944175e-10 2.10944175e-10 5.91650057e-09] [-2.10944175e-10 -2.10944175e-10 5.91650057e-09] [-3.08034596e-09 -4.26342892e-09 -2.52421806e-10] [ 3.08034596e-09 4.26342892e-09 -2.52421806e-10] [ 4.26342892e-09 -3.08034596e-09 -2.52421806e-10] [-4.26342892e-09 3.08034596e-09 -2.52421806e-10] [ 3.08034596e-09 -4.26342892e-09 2.52421806e-10] [-3.08034596e-09 4.26342892e-09 2.52421806e-10] [-4.26342892e-09 -3.08034596e-09 2.52421806e-10] [ 4.26342892e-09 3.08034596e-09 2.52421806e-10] [ 3.08034596e-09 4.26342892e-09 2.52421806e-10] [-3.08034596e-09 -4.26342892e-09 2.52421806e-10] [-4.26342892e-09 3.08034596e-09 2.52421806e-10] [ 4.26342892e-09 -3.08034596e-09 2.52421806e-10] [-3.08034596e-09 4.26342892e-09 -2.52421806e-10] [ 3.08034596e-09 -4.26342892e-09 -2.52421806e-10] [ 4.26342892e-09 3.08034596e-09 -2.52421806e-10] [-4.26342892e-09 -3.08034596e-09 -2.52421806e-10] [ 7.26758114e-10 -7.85928032e-09 2.80530154e-10] [-7.26758114e-10 7.85928032e-09 2.80530154e-10] [ 7.85928032e-09 7.26758114e-10 2.80530154e-10] [-7.85928032e-09 -7.26758114e-10 2.80530154e-10] [-7.26758114e-10 -7.85928032e-09 -2.80530154e-10] [ 7.26758114e-10 7.85928032e-09 -2.80530154e-10] [-7.85928032e-09 7.26758114e-10 -2.80530154e-10] [ 7.85928032e-09 -7.26758114e-10 -2.80530154e-10] [-7.26758114e-10 7.85928032e-09 -2.80530154e-10] [ 7.26758114e-10 -7.85928032e-09 -2.80530154e-10] [-7.85928032e-09 -7.26758114e-10 -2.80530154e-10] [ 7.85928032e-09 7.26758114e-10 -2.80530154e-10] [ 7.26758114e-10 7.85928032e-09 2.80530154e-10] [-7.26758114e-10 -7.85928032e-09 2.80530154e-10] [ 7.85928032e-09 -7.26758114e-10 2.80530154e-10] [-7.85928032e-09 7.26758114e-10 2.80530154e-10]] stress = [-9.52767884e-11 -9.52767884e-11 6.87504917e-11 -5.75219053e-28 1.93169930e-32 -3.64813252e-49] energy per atom = -5.5264011948460885 =============================================== 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