element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.70749', '1.090689', '0.26315745', '0.85227209', '0.25057069', '0.89011196', '0.02226603', '0.31868613', '0.1043425', '0.33288518', '0.8755116'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.26315745 0. 0. ] [0.35227209 0. 0.5 ] [0.78681958 0.21318042 0.46375111] [0.9011933 0.0988067 0.12107273] [0.66676274 0.56206816 0.43757976]] spacegroup = 166 cell = [[13.7075, 0, 0], [-6.85375, 11.871043222375, 0], [0, 0, 14.9506]] ========================================= Step Time Energy fmax BFGS: 0 15:41:54 -701.718749 0.571376 BFGS: 1 15:41:54 -701.916738 0.413795 BFGS: 2 15:41:55 -702.247994 0.247067 BFGS: 3 15:41:55 -702.297647 0.167971 BFGS: 4 15:41:55 -702.338085 0.095882 BFGS: 5 15:41:55 -702.353031 0.098888 BFGS: 6 15:41:55 -702.398132 0.182540 BFGS: 7 15:41:55 -702.434447 0.181999 BFGS: 8 15:41:55 -702.463553 0.162680 BFGS: 9 15:41:56 -702.488726 0.164284 BFGS: 10 15:41:56 -702.516537 0.187510 BFGS: 11 15:41:56 -702.572142 1.164591 BFGS: 12 15:41:56 -702.686465 0.190977 BFGS: 13 15:41:57 -702.774251 0.289288 BFGS: 14 15:41:57 -702.897749 0.402799 BFGS: 15 15:41:58 -702.965822 0.277362 BFGS: 16 15:41:58 -703.042161 0.273376 BFGS: 17 15:41:58 -703.150814 0.437087 BFGS: 18 15:41:58 -703.256354 0.460396 BFGS: 19 15:41:59 -703.376044 0.418447 BFGS: 20 15:41:59 -703.472342 0.300563 BFGS: 21 15:42:00 -703.520658 0.255997 BFGS: 22 15:42:00 -703.525580 0.245421 BFGS: 23 15:42:01 -703.540142 0.212156 BFGS: 24 15:42:02 -703.556420 0.259919 BFGS: 25 15:42:03 -703.575828 0.240393 BFGS: 26 15:42:04 -703.591752 0.209092 BFGS: 27 15:42:05 -703.605849 0.229058 BFGS: 28 15:42:05 -703.619886 0.241580 BFGS: 29 15:42:06 -703.634627 0.245601 BFGS: 30 15:42:08 -703.649702 0.245052 BFGS: 31 15:42:09 -703.664850 0.244722 BFGS: 32 15:42:09 -703.684768 0.230552 BFGS: 33 15:42:10 -703.678082 0.380926 BFGS: 34 15:42:10 -703.701238 0.334776 BFGS: 35 15:42:11 -703.720283 0.309587 BFGS: 36 15:42:12 -703.739195 0.272201 BFGS: 37 15:42:14 -703.757016 0.242617 BFGS: 38 15:42:16 -703.774648 0.209556 BFGS: 39 15:42:17 -703.791689 0.183631 BFGS: 40 15:42:19 -703.808751 0.169949 BFGS: 41 15:42:21 -703.824902 0.164506 BFGS: 42 15:42:23 -703.841918 0.158733 BFGS: 43 15:42:24 -703.856872 0.153093 BFGS: 44 15:42:25 -703.872900 0.147707 BFGS: 45 15:42:27 -703.887976 0.142047 BFGS: 46 15:42:28 -703.903276 0.136871 BFGS: 47 15:42:29 -703.918179 0.137811 BFGS: 48 15:42:31 -703.933131 0.139991 BFGS: 49 15:42:32 -703.947754 0.141245 BFGS: 50 15:42:34 -703.962402 0.141209 BFGS: 51 15:42:35 -703.976632 0.140283 BFGS: 52 15:42:36 -703.990946 0.137859 BFGS: 53 15:42:37 -704.004558 0.134807 BFGS: 54 15:42:39 -704.018427 0.129776 BFGS: 55 15:42:40 -704.031149 0.124638 BFGS: 56 15:42:42 -704.044127 0.117087 BFGS: 57 15:42:43 -704.055953 0.109188 BFGS: 58 15:42:44 -704.067600 0.107800 BFGS: 59 15:42:46 -704.078177 0.089858 BFGS: 60 15:42:47 -704.088093 0.095507 BFGS: 61 15:42:49 -704.097526 0.072854 BFGS: 62 15:42:50 -704.105830 0.053563 BFGS: 63 15:42:52 -704.112771 0.064298 BFGS: 64 15:42:53 -704.117327 0.067140 BFGS: 65 15:42:54 -704.119235 0.092847 BFGS: 66 15:42:55 -704.119745 0.077857 BFGS: 67 15:42:56 -704.120077 0.079664 BFGS: 68 15:42:57 -704.120177 0.080272 BFGS: 69 15:42:59 -704.120263 0.083045 BFGS: 70 15:43:00 -704.120976 0.086733 BFGS: 71 15:43:02 -704.122912 0.092523 BFGS: 72 15:43:04 -704.125412 0.094970 BFGS: 73 15:43:06 -704.127656 0.095088 BFGS: 74 15:43:08 -704.129792 0.094617 BFGS: 75 15:43:09 -704.131874 0.095023 BFGS: 76 15:43:11 -704.134101 0.097659 BFGS: 77 15:43:13 -704.136841 0.104047 BFGS: 78 15:43:15 -704.139636 0.111133 BFGS: 79 15:43:17 -704.142403 0.116593 BFGS: 80 15:43:19 -704.145278 0.120453 BFGS: 81 15:43:21 -704.148287 0.122961 BFGS: 82 15:43:22 -704.151422 0.124315 BFGS: 83 15:43:23 -704.156029 0.180937 BFGS: 84 15:43:25 -704.170921 0.208705 BFGS: 85 15:43:26 -704.179946 0.238149 BFGS: 86 15:43:27 -704.187798 0.239797 BFGS: 87 15:43:28 -704.195007 0.231513 BFGS: 88 15:43:30 -704.201704 0.218198 BFGS: 89 15:43:31 -704.207961 0.202570 BFGS: 90 15:43:32 -704.213820 0.185820 BFGS: 91 15:43:33 -704.219314 0.168760 BFGS: 92 15:43:35 -704.224472 0.151828 BFGS: 93 15:43:36 -704.229321 0.136702 BFGS: 94 15:43:37 -704.233886 0.129810 BFGS: 95 15:43:39 -704.238191 0.123060 BFGS: 96 15:43:40 -704.242255 0.116464 BFGS: 97 15:43:42 -704.246099 0.110025 BFGS: 98 15:43:43 -704.249740 0.103744 BFGS: 99 15:43:44 -704.253192 0.097619 BFGS: 100 15:43:46 -704.256470 0.091645 BFGS: 101 15:43:47 -704.259586 0.085820 BFGS: 102 15:43:49 -704.262551 0.080139 BFGS: 103 15:43:50 -704.265374 0.074598 BFGS: 104 15:43:51 -704.268064 0.069192 BFGS: 105 15:43:53 -704.270628 0.063919 BFGS: 106 15:43:54 -704.273073 0.058775 BFGS: 107 15:43:55 -704.275403 0.053757 BFGS: 108 15:43:56 -704.277623 0.049158 BFGS: 109 15:43:57 -704.279738 0.048841 BFGS: 110 15:43:58 -704.281749 0.052125 BFGS: 111 15:44:00 -704.283660 0.057265 BFGS: 112 15:44:01 -704.285473 0.061881 BFGS: 113 15:44:03 -704.287188 0.065952 BFGS: 114 15:44:04 -704.288806 0.069461 BFGS: 115 15:44:06 -704.290327 0.072389 BFGS: 116 15:44:08 -704.291750 0.074714 BFGS: 117 15:44:09 -704.293074 0.076410 BFGS: 118 15:44:10 -704.294297 0.077440 BFGS: 119 15:44:11 -704.295417 0.077758 BFGS: 120 15:44:12 -704.296430 0.077302 BFGS: 121 15:44:14 -704.297331 0.075982 BFGS: 122 15:44:15 -704.298115 0.073672 BFGS: 123 15:44:16 -704.298772 0.070172 BFGS: 124 15:44:18 -704.299293 0.065147 BFGS: 125 15:44:19 -704.299659 0.057937 BFGS: 126 15:44:21 -704.299834 0.046804 BFGS: 127 15:44:22 -704.299853 0.033813 BFGS: 128 15:44:24 -704.299946 0.021617 BFGS: 129 15:44:25 -704.300158 0.004388 BFGS: 130 15:44:27 -704.300312 0.001599 BFGS: 131 15:44:29 -704.300381 0.000702 BFGS: 132 15:44:30 -704.300391 0.000091 BFGS: 133 15:44:30 -704.300392 0.000014 BFGS: 134 15:44:31 -704.300392 0.000007 BFGS: 135 15:44:33 -704.300392 0.000000 BFGS: 136 15:44:34 -704.300392 0.000000 BFGS: 137 15:44:36 -704.300392 0.000000 BFGS: 138 15:44:36 -704.300392 0.000000 BFGS: 139 15:44:37 -704.300392 0.000000 Minimization converged after 139 steps. Maximum force component: 6.19946219738155e-09 eV/Angstrom Maximum stress component: 3.862805056048931e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.71279085e-01 0.00000000e+00 1.10488428e-32] [1.00000000e+00 2.71279085e-01 1.00000000e+00] [7.28720915e-01 7.28720915e-01 1.00000000e+00] [9.37945752e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.04612418e-01 3.33333333e-01] [3.95387582e-01 6.20542482e-02 3.33333333e-01] [6.04612418e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.37945752e-01 6.66666667e-01] [6.20542482e-02 3.95387582e-01 6.66666667e-01] [7.28720915e-01 0.00000000e+00 1.32382448e-32] [1.00000000e+00 7.28720915e-01 1.00000000e+00] [2.71279085e-01 2.71279085e-01 1.00000000e+00] [3.95387582e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.20542482e-02 3.33333333e-01] [9.37945752e-01 6.04612418e-01 3.33333333e-01] [6.20542482e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.95387582e-01 6.66666667e-01] [6.04612418e-01 9.37945752e-01 6.66666667e-01] [3.80495676e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 3.80495676e-01 5.00000000e-01] [6.19504324e-01 6.19504324e-01 5.00000000e-01] [4.71623428e-02 3.33333333e-01 8.33333333e-01] [6.66666667e-01 7.13829010e-01 8.33333333e-01] [2.86170990e-01 9.52837657e-01 8.33333333e-01] [7.13829010e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.71623428e-02 1.66666667e-01] [9.52837657e-01 2.86170990e-01 1.66666667e-01] [6.19504324e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 6.19504324e-01 5.00000000e-01] [3.80495676e-01 3.80495676e-01 5.00000000e-01] [2.86170990e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 9.52837657e-01 8.33333333e-01] [4.71623428e-02 7.13829010e-01 8.33333333e-01] [9.52837657e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 2.86170990e-01 1.66666667e-01] [7.13829010e-01 4.71623428e-02 1.66666667e-01] [7.95925640e-01 2.04074360e-01 4.61654637e-01] [7.95925640e-01 5.91851279e-01 4.61654637e-01] [4.08148721e-01 2.04074360e-01 4.61654637e-01] [2.04074360e-01 7.95925640e-01 5.38345363e-01] [5.91851279e-01 7.95925640e-01 5.38345363e-01] [2.04074360e-01 4.08148721e-01 5.38345363e-01] [4.62592306e-01 5.37407694e-01 7.94987970e-01] [4.62592306e-01 9.25184613e-01 7.94987970e-01] [7.48153873e-02 5.37407694e-01 7.94987970e-01] [8.70741027e-01 1.29258973e-01 8.71678697e-01] [2.58517946e-01 1.29258973e-01 8.71678697e-01] [8.70741027e-01 7.41482054e-01 8.71678697e-01] [1.29258973e-01 8.70741027e-01 1.28321303e-01] [1.29258973e-01 2.58517946e-01 1.28321303e-01] [7.41482054e-01 8.70741027e-01 1.28321303e-01] [5.37407694e-01 4.62592306e-01 2.05012030e-01] [9.25184613e-01 4.62592306e-01 2.05012030e-01] [5.37407694e-01 7.48153873e-02 2.05012030e-01] [9.14168872e-01 8.58311280e-02 9.97978097e-02] [9.14168872e-01 8.28337744e-01 9.97978097e-02] [1.71662256e-01 8.58311280e-02 9.97978097e-02] [8.58311280e-02 9.14168872e-01 9.00202190e-01] [8.28337744e-01 9.14168872e-01 9.00202190e-01] [8.58311280e-02 1.71662256e-01 9.00202190e-01] [5.80835539e-01 4.19164461e-01 4.33131143e-01] [5.80835539e-01 1.61671077e-01 4.33131143e-01] [8.38328923e-01 4.19164461e-01 4.33131143e-01] [7.52497795e-01 2.47502205e-01 2.33535524e-01] [4.95004411e-01 2.47502205e-01 2.33535524e-01] [7.52497795e-01 5.04995589e-01 2.33535524e-01] [2.47502205e-01 7.52497795e-01 7.66464476e-01] [2.47502205e-01 4.95004411e-01 7.66464476e-01] [5.04995589e-01 7.52497795e-01 7.66464476e-01] [4.19164461e-01 5.80835539e-01 5.66868857e-01] [1.61671077e-01 5.80835539e-01 5.66868857e-01] [4.19164461e-01 8.38328923e-01 5.66868857e-01] [6.66622716e-01 5.59028243e-01 4.32065507e-01] [4.40971757e-01 1.07594473e-01 4.32065507e-01] [8.92405527e-01 3.33377284e-01 4.32065507e-01] [5.59028243e-01 6.66622716e-01 5.67934493e-01] [1.07594473e-01 4.40971757e-01 5.67934493e-01] [3.33377284e-01 8.92405527e-01 5.67934493e-01] [3.33289383e-01 8.92361577e-01 7.65398840e-01] [1.07638423e-01 4.40927806e-01 7.65398840e-01] [5.59072194e-01 6.66710617e-01 7.65398840e-01] [2.25694910e-01 9.99956050e-01 9.01267827e-01] [7.74261140e-01 7.74305090e-01 9.01267827e-01] [4.39504238e-05 2.25738860e-01 9.01267827e-01] [9.99956050e-01 2.25694910e-01 9.87321734e-02] [7.74305090e-01 7.74261140e-01 9.87321734e-02] [2.25738860e-01 4.39504238e-05 9.87321734e-02] [8.92361577e-01 3.33289383e-01 2.34601160e-01] [4.40927806e-01 1.07638423e-01 2.34601160e-01] [6.66710617e-01 5.59072194e-01 2.34601160e-01] [3.33377284e-01 4.40971757e-01 5.67934493e-01] [5.59028243e-01 8.92405527e-01 5.67934493e-01] [1.07594473e-01 6.66622716e-01 5.67934493e-01] [4.40971757e-01 3.33377284e-01 4.32065507e-01] [8.92405527e-01 5.59028243e-01 4.32065507e-01] [6.66622716e-01 1.07594473e-01 4.32065507e-01] [4.39504238e-05 7.74305090e-01 9.01267827e-01] [2.25694910e-01 2.25738860e-01 9.01267827e-01] [7.74261140e-01 9.99956050e-01 9.01267827e-01] [1.07638423e-01 6.66710617e-01 7.65398840e-01] [5.59072194e-01 8.92361577e-01 7.65398840e-01] [3.33289383e-01 4.40927806e-01 7.65398840e-01] [6.66710617e-01 1.07638423e-01 2.34601160e-01] [8.92361577e-01 5.59072194e-01 2.34601160e-01] [4.40927806e-01 3.33289383e-01 2.34601160e-01] [7.74305090e-01 4.39504238e-05 9.87321734e-02] [2.25738860e-01 2.25694910e-01 9.87321734e-02] [9.99956050e-01 7.74261140e-01 9.87321734e-02]] cellpar = Cell([[13.22979225737111, 8.941122016964271e-17, 1.8661001787578868e-17], [-6.6148961286855545, 11.457336181673991, 9.952446525565648e-17], [2.1600381183211546e-17, 2.2981686026262145e-15, 15.130156381009888]]) forces = [[-8.55261375e-10 -5.82030330e-27 -1.24880837e-27] [ 4.27630688e-10 -7.40678078e-10 -6.51879575e-27] [ 4.27630688e-10 7.40678078e-10 7.47054058e-27] [-8.55261375e-10 -5.81226931e-27 -1.03662013e-27] [ 4.27630688e-10 -7.40678078e-10 -6.15807574e-27] [ 4.27630688e-10 7.40678078e-10 7.40688411e-27] [-8.55261375e-10 -5.81628631e-27 -1.24880837e-27] [ 4.27630688e-10 -7.40678078e-10 -6.51879575e-27] [ 4.27630688e-10 7.40678078e-10 7.47054058e-27] [ 8.55261375e-10 5.78013333e-27 1.03662013e-27] [-4.27630688e-10 7.40678078e-10 6.17929456e-27] [-4.27630688e-10 -7.40678078e-10 -7.21591469e-27] [ 8.55261375e-10 5.79620132e-27 1.24880837e-27] [-4.27630688e-10 7.40678078e-10 6.41270163e-27] [-4.27630688e-10 -7.40678078e-10 -7.81004178e-27] [ 8.55261375e-10 5.78013333e-27 1.03662013e-27] [-4.27630688e-10 7.40678078e-10 6.17929456e-27] [-4.27630688e-10 -7.40678078e-10 -7.21591469e-27] [-3.08402161e-09 -2.11641765e-26 -4.18035042e-27] [ 1.54201081e-09 -2.67084106e-09 -2.35398354e-26] [ 1.54201081e-09 2.67084106e-09 2.81021247e-26] [-3.08402161e-09 -2.08428167e-26 -4.18035042e-27] [ 1.54201081e-09 -2.67084106e-09 -2.35822730e-26] [ 1.54201081e-09 2.67084106e-09 2.73170281e-26] [-3.08402161e-09 -2.11641765e-26 -4.18035042e-27] [ 1.54201081e-09 -2.67084106e-09 -2.35398354e-26] [ 1.54201081e-09 2.67084106e-09 2.81021247e-26] [ 3.08402161e-09 2.05857289e-26 4.18035042e-27] [-1.54201081e-09 2.67084106e-09 2.34125224e-26] [-1.54201081e-09 -2.67084106e-09 -2.74655599e-26] [ 3.08402161e-09 2.07464088e-26 3.64987981e-27] [-1.54201081e-09 2.67084106e-09 2.33700848e-26] [-1.54201081e-09 -2.67084106e-09 -2.79535929e-26] [ 3.08402161e-09 2.05857289e-26 4.18035042e-27] [-1.54201081e-09 2.67084106e-09 2.34125224e-26] [-1.54201081e-09 -2.67084106e-09 -2.74655599e-26] [-1.19458683e-09 6.89695026e-10 -6.43658037e-10] [-9.85297153e-26 -1.37939005e-09 -6.43658037e-10] [ 1.19458683e-09 6.89695026e-10 -6.43658037e-10] [ 1.19458683e-09 -6.89695026e-10 6.43658037e-10] [-1.19458683e-09 -6.89695026e-10 6.43658037e-10] [ 9.85297153e-26 1.37939005e-09 6.43658037e-10] [-1.19458683e-09 6.89695026e-10 -6.43658037e-10] [-3.05324868e-25 -1.37939005e-09 -6.43658037e-10] [ 1.19458683e-09 6.89695026e-10 -6.43658037e-10] [ 1.19458683e-09 -6.89695026e-10 6.43658037e-10] [-1.19458683e-09 -6.89695026e-10 6.43658037e-10] [ 9.85297153e-26 1.37939005e-09 6.43658037e-10] [-1.19458683e-09 6.89695026e-10 -6.43658037e-10] [-2.69520773e-25 -1.37939005e-09 -6.43658037e-10] [ 1.19458683e-09 6.89695026e-10 -6.43658037e-10] [ 1.19458683e-09 -6.89695026e-10 6.43658037e-10] [-1.19458683e-09 -6.89695026e-10 6.43658037e-10] [ 6.27256194e-26 1.37939005e-09 6.43658037e-10] [ 5.36889175e-09 -3.09973110e-09 -1.17529968e-09] [-8.43161205e-25 6.19946220e-09 -1.17529968e-09] [-5.36889175e-09 -3.09973110e-09 -1.17529968e-09] [-5.36889175e-09 3.09973110e-09 1.17529968e-09] [ 5.36889175e-09 3.09973110e-09 1.17529968e-09] [ 1.59196976e-25 -6.19946220e-09 1.17529968e-09] [ 5.36889175e-09 -3.09973110e-09 -1.17529968e-09] [-8.43161205e-25 6.19946220e-09 -1.17529968e-09] [-5.36889175e-09 -3.09973110e-09 -1.17529968e-09] [-5.36889175e-09 3.09973110e-09 1.17529968e-09] [ 5.36889175e-09 3.09973110e-09 1.17529968e-09] [ 8.43161205e-25 -6.19946220e-09 1.17529968e-09] [ 5.36889175e-09 -3.09973110e-09 -1.17529968e-09] [ 2.03591209e-24 6.19946220e-09 -1.17529968e-09] [-5.36889175e-09 -3.09973110e-09 -1.17529968e-09] [-5.36889175e-09 3.09973110e-09 1.17529968e-09] [ 5.36889175e-09 3.09973110e-09 1.17529968e-09] [-1.35194787e-24 -6.19946220e-09 1.17529968e-09] [-4.46032041e-09 -8.62110308e-10 -2.10704291e-09] [ 2.97676963e-09 -3.43169563e-09 -2.10704291e-09] [ 1.48355078e-09 4.29380593e-09 -2.10704291e-09] [ 1.48355078e-09 -4.29380593e-09 2.10704291e-09] [-4.46032041e-09 8.62110308e-10 2.10704291e-09] [ 2.97676963e-09 3.43169563e-09 2.10704291e-09] [-4.46032041e-09 -8.62110308e-10 -2.10704291e-09] [ 2.97676963e-09 -3.43169563e-09 -2.10704291e-09] [ 1.48355078e-09 4.29380593e-09 -2.10704291e-09] [ 1.48355078e-09 -4.29380593e-09 2.10704291e-09] [-4.46032041e-09 8.62110308e-10 2.10704291e-09] [ 2.97676963e-09 3.43169563e-09 2.10704291e-09] [-4.46032041e-09 -8.62110308e-10 -2.10704291e-09] [ 2.97676963e-09 -3.43169563e-09 -2.10704291e-09] [ 1.48355078e-09 4.29380593e-09 -2.10704291e-09] [ 1.48355078e-09 -4.29380593e-09 2.10704291e-09] [-4.46032041e-09 8.62110308e-10 2.10704291e-09] [ 2.97676963e-09 3.43169563e-09 2.10704291e-09] [ 4.46032041e-09 8.62110308e-10 2.10704291e-09] [-2.97676963e-09 3.43169563e-09 2.10704291e-09] [-1.48355078e-09 -4.29380593e-09 2.10704291e-09] [-1.48355078e-09 4.29380593e-09 -2.10704291e-09] [ 4.46032041e-09 -8.62110308e-10 -2.10704291e-09] [-2.97676963e-09 -3.43169563e-09 -2.10704291e-09] [ 4.46032041e-09 8.62110308e-10 2.10704291e-09] [-2.97676963e-09 3.43169563e-09 2.10704291e-09] [-1.48355078e-09 -4.29380593e-09 2.10704291e-09] [-1.48355078e-09 4.29380593e-09 -2.10704291e-09] [ 4.46032041e-09 -8.62110308e-10 -2.10704291e-09] [-2.97676963e-09 -3.43169563e-09 -2.10704291e-09] [ 4.46032041e-09 8.62110308e-10 2.10704291e-09] [-2.97676963e-09 3.43169563e-09 2.10704291e-09] [-1.48355078e-09 -4.29380593e-09 2.10704291e-09] [-1.48355078e-09 4.29380593e-09 -2.10704291e-09] [ 4.46032041e-09 -8.62110308e-10 -2.10704291e-09] [-2.97676963e-09 -3.43169563e-09 -2.10704291e-09]] stress = [-3.25882634e-11 -3.25882634e-11 -3.86280506e-11 -7.93261489e-27 -4.48876965e-27 9.90452380e-27] energy per atom = -6.42529330527815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0