element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 16:55:54 -839.476532 3.1086 BFGS: 1 16:55:56 -841.725963 2.9794 BFGS: 2 16:55:56 -843.868100 0.8529 BFGS: 3 16:55:56 -844.351758 0.5320 BFGS: 4 16:55:57 -844.697946 0.4737 BFGS: 5 16:55:57 -844.874659 0.3139 BFGS: 6 16:55:57 -844.957683 0.2042 BFGS: 7 16:55:57 -845.004866 0.1795 BFGS: 8 16:55:58 -845.032778 0.1225 BFGS: 9 16:55:58 -845.042801 0.1210 BFGS: 10 16:55:58 -845.052457 0.1265 BFGS: 11 16:55:58 -845.069620 0.1835 BFGS: 12 16:55:58 -845.090417 0.1715 BFGS: 13 16:55:58 -845.104966 0.1245 BFGS: 14 16:55:59 -845.110636 0.1203 BFGS: 15 16:55:59 -845.113190 0.1195 BFGS: 16 16:55:59 -845.115536 0.1178 BFGS: 17 16:56:00 -845.117785 0.1199 BFGS: 18 16:56:00 -845.119463 0.1194 BFGS: 19 16:56:01 -845.121568 0.1212 BFGS: 20 16:56:01 -845.125514 0.1195 BFGS: 21 16:56:01 -845.131484 0.1171 BFGS: 22 16:56:02 -845.137594 0.1117 BFGS: 23 16:56:02 -845.143584 0.1059 BFGS: 24 16:56:02 -845.149015 0.0991 BFGS: 25 16:56:02 -845.154007 0.0924 BFGS: 26 16:56:03 -845.159153 0.0944 BFGS: 27 16:56:03 -845.164792 0.1098 BFGS: 28 16:56:03 -845.170926 0.1213 BFGS: 29 16:56:04 -845.177450 0.1290 BFGS: 30 16:56:05 -845.184246 0.1336 BFGS: 31 16:56:05 -845.191210 0.1357 BFGS: 32 16:56:06 -845.198247 0.1356 BFGS: 33 16:56:07 -845.205270 0.1337 BFGS: 34 16:56:07 -845.212201 0.1303 BFGS: 35 16:56:08 -845.218970 0.1256 BFGS: 36 16:56:08 -845.225516 0.1199 BFGS: 37 16:56:09 -845.231782 0.1133 BFGS: 38 16:56:09 -845.237722 0.1059 BFGS: 39 16:56:10 -845.243294 0.0978 BFGS: 40 16:56:11 -845.248462 0.0892 BFGS: 41 16:56:11 -845.253196 0.0802 BFGS: 42 16:56:12 -845.257470 0.0707 BFGS: 43 16:56:12 -845.261261 0.0609 BFGS: 44 16:56:13 -845.264551 0.0508 BFGS: 45 16:56:13 -845.267321 0.0404 BFGS: 46 16:56:13 -845.269556 0.0306 BFGS: 47 16:56:14 -845.271244 0.0236 BFGS: 48 16:56:14 -845.272375 0.0170 BFGS: 49 16:56:15 -845.272949 0.0108 BFGS: 50 16:56:15 -845.273095 0.0104 BFGS: 51 16:56:15 -845.273388 0.0095 BFGS: 52 16:56:15 -845.273615 0.0080 BFGS: 53 16:56:16 -845.273722 0.0054 BFGS: 54 16:56:16 -845.273758 0.0050 BFGS: 55 16:56:16 -845.273790 0.0053 BFGS: 56 16:56:17 -845.273828 0.0052 BFGS: 57 16:56:17 -845.273854 0.0057 BFGS: 58 16:56:17 -845.273863 0.0061 BFGS: 59 16:56:18 -845.273867 0.0062 BFGS: 60 16:56:18 -845.273870 0.0061 BFGS: 61 16:56:18 -845.273875 0.0059 BFGS: 62 16:56:19 -845.273879 0.0057 BFGS: 63 16:56:19 -845.273884 0.0054 BFGS: 64 16:56:19 -845.273894 0.0053 BFGS: 65 16:56:19 -845.273915 0.0053 BFGS: 66 16:56:19 -845.273959 0.0050 BFGS: 67 16:56:20 -845.274036 0.0066 BFGS: 68 16:56:20 -845.274142 0.0080 BFGS: 69 16:56:20 -845.274249 0.0071 BFGS: 70 16:56:20 -845.274330 0.0055 BFGS: 71 16:56:21 -845.274380 0.0030 BFGS: 72 16:56:21 -845.274402 0.0011 BFGS: 73 16:56:21 -845.274408 0.0005 BFGS: 74 16:56:21 -845.274409 0.0001 BFGS: 75 16:56:22 -845.274409 0.0000 BFGS: 76 16:56:22 -845.274409 0.0000 BFGS: 77 16:56:22 -845.274409 0.0000 BFGS: 78 16:56:22 -845.274409 0.0000 BFGS: 79 16:56:23 -845.274409 0.0000 BFGS: 80 16:56:23 -845.274409 0.0000 BFGS: 81 16:56:23 -845.274409 0.0000 BFGS: 82 16:56:24 -845.274409 0.0000 BFGS: 83 16:56:24 -845.274409 0.0000 BFGS: 84 16:56:24 -845.274409 0.0000 Minimization converged after 84 steps. Maximum force component: 1.4613621944492565e-09 eV/Angstrom Maximum stress component: 2.9040709650663782e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.84974155e-01 8.62757330e-02] [0.00000000e+00 4.15025845e-01 8.62757330e-02] [5.92891489e-36 5.84974155e-01 9.13724267e-01] [7.12646177e-36 4.15025845e-01 9.13724267e-01] [5.00000000e-01 8.49741547e-02 5.86275733e-01] [5.00000000e-01 9.15025845e-01 5.86275733e-01] [5.00000000e-01 8.49741547e-02 4.13724267e-01] [5.00000000e-01 9.15025845e-01 4.13724267e-01] [7.91331519e-01 9.20915705e-01 1.94349764e-16] [2.08668481e-01 7.90842948e-02 1.94349764e-16] [2.08668481e-01 9.20915705e-01 1.94349764e-16] [7.91331519e-01 7.90842948e-02 1.94349764e-16] [2.91331519e-01 4.20915705e-01 5.00000000e-01] [7.08668481e-01 5.79084295e-01 5.00000000e-01] [7.08668481e-01 4.20915705e-01 5.00000000e-01] [2.91331519e-01 5.79084295e-01 5.00000000e-01] [9.53150271e-01 0.00000000e+00 4.15596349e-01] [4.68497288e-02 0.00000000e+00 4.15596349e-01] [4.68497288e-02 0.00000000e+00 5.84403651e-01] [9.53150271e-01 0.00000000e+00 5.84403651e-01] [4.53150271e-01 5.00000000e-01 9.15596349e-01] [5.46849729e-01 5.00000000e-01 9.15596349e-01] [5.46849729e-01 5.00000000e-01 8.44036512e-02] [4.53150271e-01 5.00000000e-01 8.44036512e-02] [3.44597945e-01 4.20104229e-01 7.55465356e-01] [6.55402055e-01 5.79895771e-01 7.55465356e-01] [6.55402055e-01 4.20104229e-01 2.44534644e-01] [3.44597945e-01 5.79895771e-01 2.44534644e-01] [8.44597945e-01 9.20104229e-01 2.55465356e-01] [1.55402055e-01 7.98957713e-02 2.55465356e-01] [1.55402055e-01 9.20104229e-01 7.44534644e-01] [8.44597945e-01 7.98957713e-02 7.44534644e-01] [6.55402055e-01 5.79895771e-01 2.44534644e-01] [3.44597945e-01 4.20104229e-01 2.44534644e-01] [3.44597945e-01 5.79895771e-01 7.55465356e-01] [6.55402055e-01 4.20104229e-01 7.55465356e-01] [1.55402055e-01 7.98957713e-02 7.44534644e-01] [8.44597945e-01 9.20104229e-01 7.44534644e-01] [8.44597945e-01 7.98957713e-02 2.55465356e-01] [1.55402055e-01 9.20104229e-01 2.55465356e-01] [4.14226687e-01 3.74061425e-01 8.38054815e-01] [5.85773313e-01 6.25938575e-01 8.38054815e-01] [5.85773313e-01 3.74061425e-01 1.61945185e-01] [4.14226687e-01 6.25938575e-01 1.61945185e-01] [9.14226687e-01 8.74061425e-01 3.38054815e-01] [8.57733127e-02 1.25938575e-01 3.38054815e-01] [8.57733127e-02 8.74061425e-01 6.61945185e-01] [9.14226687e-01 1.25938575e-01 6.61945185e-01] [5.85773313e-01 6.25938575e-01 1.61945185e-01] [4.14226687e-01 3.74061425e-01 1.61945185e-01] [4.14226687e-01 6.25938575e-01 8.38054815e-01] [5.85773313e-01 3.74061425e-01 8.38054815e-01] [8.57733127e-02 1.25938575e-01 6.61945185e-01] [9.14226687e-01 8.74061425e-01 6.61945185e-01] [9.14226687e-01 1.25938575e-01 3.38054815e-01] [8.57733127e-02 8.74061425e-01 3.38054815e-01] [3.18811815e-01 3.40595272e-01 6.28796414e-01] [6.81188185e-01 6.59404728e-01 6.28796414e-01] [6.81188185e-01 3.40595272e-01 3.71203586e-01] [3.18811815e-01 6.59404728e-01 3.71203586e-01] [8.18811815e-01 8.40595272e-01 1.28796414e-01] [1.81188185e-01 1.59404728e-01 1.28796414e-01] [1.81188185e-01 8.40595272e-01 8.71203586e-01] [8.18811815e-01 1.59404728e-01 8.71203586e-01] [6.81188185e-01 6.59404728e-01 3.71203586e-01] [3.18811815e-01 3.40595272e-01 3.71203586e-01] [3.18811815e-01 6.59404728e-01 6.28796414e-01] [6.81188185e-01 3.40595272e-01 6.28796414e-01] [1.81188185e-01 1.59404728e-01 8.71203586e-01] [8.18811815e-01 8.40595272e-01 8.71203586e-01] [8.18811815e-01 1.59404728e-01 1.28796414e-01] [1.81188185e-01 8.40595272e-01 1.28796414e-01] [4.57023228e-01 2.49015390e-01 7.84522917e-01] [5.42976772e-01 7.50984610e-01 7.84522917e-01] [5.42976772e-01 2.49015390e-01 2.15477083e-01] [4.57023228e-01 7.50984610e-01 2.15477083e-01] [9.57023228e-01 7.49015390e-01 2.84522917e-01] [4.29767720e-02 2.50984610e-01 2.84522917e-01] [4.29767720e-02 7.49015390e-01 7.15477083e-01] [9.57023228e-01 2.50984610e-01 7.15477083e-01] [5.42976772e-01 7.50984610e-01 2.15477083e-01] [4.57023228e-01 2.49015390e-01 2.15477083e-01] [4.57023228e-01 7.50984610e-01 7.84522917e-01] [5.42976772e-01 2.49015390e-01 7.84522917e-01] [4.29767720e-02 2.50984610e-01 7.15477083e-01] [9.57023228e-01 7.49015390e-01 7.15477083e-01] [9.57023228e-01 2.50984610e-01 2.84522917e-01] [4.29767720e-02 7.49015390e-01 2.84522917e-01] [3.63469644e-01 2.12202980e-01 5.79431920e-01] [6.36530356e-01 7.87797020e-01 5.79431920e-01] [6.36530356e-01 2.12202980e-01 4.20568080e-01] [3.63469644e-01 7.87797020e-01 4.20568080e-01] [8.63469644e-01 7.12202980e-01 7.94319199e-02] [1.36530356e-01 2.87797020e-01 7.94319199e-02] [1.36530356e-01 7.12202980e-01 9.20568080e-01] [8.63469644e-01 2.87797020e-01 9.20568080e-01] [6.36530356e-01 7.87797020e-01 4.20568080e-01] [3.63469644e-01 2.12202980e-01 4.20568080e-01] [3.63469644e-01 7.87797020e-01 5.79431920e-01] [6.36530356e-01 2.12202980e-01 5.79431920e-01] [1.36530356e-01 2.87797020e-01 9.20568080e-01] [8.63469644e-01 7.12202980e-01 9.20568080e-01] [8.63469644e-01 2.87797020e-01 7.94319199e-02] [1.36530356e-01 7.12202980e-01 7.94319199e-02] [4.32091498e-01 1.62991448e-01 6.58198451e-01] [5.67908502e-01 8.37008552e-01 6.58198451e-01] [5.67908502e-01 1.62991448e-01 3.41801549e-01] [4.32091498e-01 8.37008552e-01 3.41801549e-01] [9.32091498e-01 6.62991448e-01 1.58198451e-01] [6.79085016e-02 3.37008552e-01 1.58198451e-01] [6.79085016e-02 6.62991448e-01 8.41801549e-01] [9.32091498e-01 3.37008552e-01 8.41801549e-01] [5.67908502e-01 8.37008552e-01 3.41801549e-01] [4.32091498e-01 1.62991448e-01 3.41801549e-01] [4.32091498e-01 8.37008552e-01 6.58198451e-01] [5.67908502e-01 1.62991448e-01 6.58198451e-01] [6.79085016e-02 3.37008552e-01 8.41801549e-01] [9.32091498e-01 6.62991448e-01 8.41801549e-01] [9.32091498e-01 3.37008552e-01 1.58198451e-01] [6.79085016e-02 6.62991448e-01 1.58198451e-01]] cellpar = Cell([[16.98748435201121, 0.0, 0.0], [0.0, 9.176558797026104, -8.970794568365804e-34], [0.0, 2.253124420914047e-31, 9.23838052150811]]) forces = [[ 0.00000000e+00 6.64725729e-10 8.48583891e-10] [ 0.00000000e+00 -6.64725729e-10 8.48583891e-10] [ 0.00000000e+00 6.64725729e-10 -8.48583891e-10] [ 0.00000000e+00 -6.64725729e-10 -8.48583891e-10] [ 0.00000000e+00 6.64725729e-10 8.48583891e-10] [ 0.00000000e+00 -6.64725729e-10 8.48583891e-10] [ 0.00000000e+00 6.64725729e-10 -8.48583891e-10] [ 0.00000000e+00 -6.64725729e-10 -8.48583891e-10] [ 1.30274666e-10 -8.59300589e-10 8.40032656e-44] [-1.30274666e-10 8.59300589e-10 -8.40032656e-44] [-1.30274666e-10 -8.59300589e-10 -9.10974653e-31] [ 1.30274666e-10 8.59300589e-10 -8.40032656e-44] [ 1.30274666e-10 -8.59300589e-10 8.40032656e-44] [-1.30274666e-10 8.59300589e-10 -8.40032656e-44] [-1.30274666e-10 -8.59300589e-10 8.40032656e-44] [ 1.30274666e-10 8.59300589e-10 -8.40032656e-44] [-4.03162392e-10 -1.13109820e-31 3.54672836e-11] [ 4.03162392e-10 -9.04878560e-31 3.54672836e-11] [ 4.03162392e-10 7.91768740e-31 -3.54672836e-11] [-4.03162392e-10 4.52439280e-31 -3.54672836e-11] [-4.03162392e-10 8.65002288e-43 3.54672836e-11] [ 4.03162392e-10 -9.04878560e-31 3.54672836e-11] [ 4.03162392e-10 9.04878560e-31 -3.54672836e-11] [-4.03162392e-10 -8.65002288e-43 -3.54672836e-11] [ 3.82977261e-10 2.14102281e-10 3.41844575e-10] [-3.82977261e-10 -2.14102281e-10 3.41844575e-10] [-3.82977261e-10 2.14102281e-10 -3.41844575e-10] [ 3.82977261e-10 -2.14102281e-10 -3.41844575e-10] [ 3.82977261e-10 2.14102281e-10 3.41844575e-10] [-3.82977261e-10 -2.14102281e-10 3.41844575e-10] [-3.82977261e-10 2.14102281e-10 -3.41844575e-10] [ 3.82977261e-10 -2.14102281e-10 -3.41844575e-10] [-3.82977261e-10 -2.14102281e-10 -3.41844575e-10] [ 3.82977261e-10 2.14102281e-10 -3.41844575e-10] [ 3.82977261e-10 -2.14102281e-10 3.41844575e-10] [-3.82977261e-10 2.14102281e-10 3.41844575e-10] [-3.82977261e-10 -2.14102281e-10 -3.41844575e-10] [ 3.82977261e-10 2.14102281e-10 -3.41844575e-10] [ 3.82977261e-10 -2.14102281e-10 3.41844575e-10] [-3.82977261e-10 2.14102281e-10 3.41844575e-10] [-2.33216224e-12 -2.17659391e-10 -1.83342347e-10] [ 2.33216224e-12 2.17659391e-10 -1.83342347e-10] [ 2.33216224e-12 -2.17659391e-10 1.83342347e-10] [-2.33216224e-12 2.17659391e-10 1.83342347e-10] [-2.33216224e-12 -2.17659391e-10 -1.83342347e-10] [ 2.33216224e-12 2.17659391e-10 -1.83342347e-10] [ 2.33216224e-12 -2.17659391e-10 1.83342347e-10] [-2.33216224e-12 2.17659391e-10 1.83342347e-10] [ 2.33216224e-12 2.17659391e-10 1.83342347e-10] [-2.33216224e-12 -2.17659391e-10 1.83342347e-10] [-2.33216224e-12 2.17659391e-10 -1.83342347e-10] [ 2.33216224e-12 -2.17659391e-10 -1.83342347e-10] [ 2.33216224e-12 2.17659391e-10 1.83342347e-10] [-2.33216224e-12 -2.17659391e-10 1.83342347e-10] [-2.33216224e-12 2.17659391e-10 -1.83342347e-10] [ 2.33216224e-12 -2.17659391e-10 -1.83342347e-10] [ 1.31333218e-10 -6.81305667e-11 1.76037428e-10] [-1.31333218e-10 6.81305667e-11 1.76037428e-10] [-1.31333218e-10 -6.81305667e-11 -1.76037428e-10] [ 1.31333218e-10 6.81305667e-11 -1.76037428e-10] [ 1.31333218e-10 -6.81305667e-11 1.76037428e-10] [-1.31333218e-10 6.81305667e-11 1.76037428e-10] [-1.31333218e-10 -6.81305667e-11 -1.76037428e-10] [ 1.31333218e-10 6.81305667e-11 -1.76037428e-10] [-1.31333218e-10 6.81305667e-11 -1.76037428e-10] [ 1.31333218e-10 -6.81305667e-11 -1.76037428e-10] [ 1.31333218e-10 6.81305667e-11 1.76037428e-10] [-1.31333218e-10 -6.81305667e-11 1.76037428e-10] [-1.31333218e-10 6.81305667e-11 -1.76037428e-10] [ 1.31333218e-10 -6.81305667e-11 -1.76037428e-10] [ 1.31333218e-10 6.81305667e-11 1.76037428e-10] [-1.31333218e-10 -6.81305667e-11 1.76037428e-10] [ 1.46136219e-09 3.40943404e-10 4.55442428e-10] [-1.46136219e-09 -3.40943404e-10 4.55442428e-10] [-1.46136219e-09 3.40943404e-10 -4.55442428e-10] [ 1.46136219e-09 -3.40943404e-10 -4.55442428e-10] [ 1.46136219e-09 3.40943404e-10 4.55442428e-10] [-1.46136219e-09 -3.40943404e-10 4.55442428e-10] [-1.46136219e-09 3.40943404e-10 -4.55442428e-10] [ 1.46136219e-09 -3.40943404e-10 -4.55442428e-10] [-1.46136219e-09 -3.40943404e-10 -4.55442428e-10] [ 1.46136219e-09 3.40943404e-10 -4.55442428e-10] [ 1.46136219e-09 -3.40943404e-10 4.55442428e-10] [-1.46136219e-09 3.40943404e-10 4.55442428e-10] [-1.46136219e-09 -3.40943404e-10 -4.55442428e-10] [ 1.46136219e-09 3.40943404e-10 -4.55442428e-10] [ 1.46136219e-09 -3.40943404e-10 4.55442428e-10] [-1.46136219e-09 3.40943404e-10 4.55442428e-10] [-9.90002414e-10 -6.89950461e-10 -5.29734617e-10] [ 9.90002414e-10 6.89950461e-10 -5.29734617e-10] [ 9.90002414e-10 -6.89950461e-10 5.29734617e-10] [-9.90002414e-10 6.89950461e-10 5.29734617e-10] [-9.90002414e-10 -6.89950461e-10 -5.29734617e-10] [ 9.90002414e-10 6.89950461e-10 -5.29734617e-10] [ 9.90002414e-10 -6.89950461e-10 5.29734617e-10] [-9.90002414e-10 6.89950461e-10 5.29734617e-10] [ 9.90002414e-10 6.89950461e-10 5.29734617e-10] [-9.90002414e-10 -6.89950461e-10 5.29734617e-10] [-9.90002414e-10 6.89950461e-10 -5.29734617e-10] [ 9.90002414e-10 -6.89950461e-10 -5.29734617e-10] [ 9.90002414e-10 6.89950461e-10 5.29734617e-10] [-9.90002414e-10 -6.89950461e-10 5.29734617e-10] [-9.90002414e-10 6.89950461e-10 -5.29734617e-10] [ 9.90002414e-10 -6.89950461e-10 -5.29734617e-10] [ 7.51875011e-10 9.30496468e-10 8.00936636e-10] [-7.51875011e-10 -9.30496468e-10 8.00936636e-10] [-7.51875011e-10 9.30496468e-10 -8.00936636e-10] [ 7.51875011e-10 -9.30496468e-10 -8.00936636e-10] [ 7.51875011e-10 9.30496468e-10 8.00936636e-10] [-7.51875011e-10 -9.30496468e-10 8.00936636e-10] [-7.51875011e-10 9.30496468e-10 -8.00936636e-10] [ 7.51875011e-10 -9.30496468e-10 -8.00936636e-10] [-7.51875011e-10 -9.30496468e-10 -8.00936636e-10] [ 7.51875011e-10 9.30496468e-10 -8.00936636e-10] [ 7.51875011e-10 -9.30496468e-10 8.00936636e-10] [-7.51875011e-10 9.30496468e-10 8.00936636e-10] [-7.51875011e-10 -9.30496468e-10 -8.00936636e-10] [ 7.51875011e-10 9.30496468e-10 -8.00936636e-10] [ 7.51875011e-10 -9.30496468e-10 8.00936636e-10] [-7.51875011e-10 9.30496468e-10 8.00936636e-10]] stress = [ 1.24479854e-11 -2.90407097e-11 -2.38311313e-11 1.19197517e-43 0.00000000e+00 0.00000000e+00] energy per atom = -7.043953405121728 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0