element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC48_15_ae3f_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2218', '1.7345399', '1.0053449', '120.1697', '0.38297265', '0.26809323', '0.12365979', '0.94272102', '0.3097446', '0.10419553', '0.3288151', '0.017903941', '0.21138494', '0.47811122', '0.14057703', '0.10837587', '0.073344259', '0.50606235', '0.15851462', '0.54012699'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.38297265 0.25 ] [0.26809323 0.12365979 0.94272102] [0.3097446 0.10419553 0.3288151 ] [0.01790394 0.21138494 0.47811122] [0.14057703 0.10837587 0.07334426] [0.50606235 0.15851462 0.54012699]] spacegroup = 15 cell = [[7.2218, 0, 0], [0, 12.5265, 0], [-3.6488070820091, 0, 6.2769112657644]] ========================================= Step Time Energy fmax BFGS: 0 15:06:13 -311.496436 4.131278 BFGS: 1 15:06:13 -311.267882 2.612680 BFGS: 2 15:06:14 -311.988601 1.669557 BFGS: 3 15:06:14 -311.741377 7.100064 BFGS: 4 15:06:14 -312.483572 1.228951 BFGS: 5 15:06:14 -312.634635 0.984194 BFGS: 6 15:06:14 -312.723488 1.591409 BFGS: 7 15:06:14 -312.792464 0.427032 BFGS: 8 15:06:15 -312.818191 0.240998 BFGS: 9 15:06:15 -312.879898 0.779190 BFGS: 10 15:06:16 -312.912904 0.509580 BFGS: 11 15:06:17 -312.948591 0.196430 BFGS: 12 15:06:19 -312.958052 0.172226 BFGS: 13 15:06:20 -312.965771 0.116170 BFGS: 14 15:06:21 -312.973334 0.128087 BFGS: 15 15:06:22 -312.978665 0.143251 BFGS: 16 15:06:23 -312.967369 0.289580 BFGS: 17 15:06:23 -312.986193 0.081537 BFGS: 18 15:06:24 -312.987588 0.079890 BFGS: 19 15:06:25 -312.990850 0.072927 BFGS: 20 15:06:26 -312.992727 0.075947 BFGS: 21 15:06:27 -312.995811 0.077516 BFGS: 22 15:06:27 -312.997813 0.074782 BFGS: 23 15:06:28 -312.999669 0.070687 BFGS: 24 15:06:29 -313.001985 0.066849 BFGS: 25 15:06:30 -313.005014 0.084828 BFGS: 26 15:06:30 -313.007667 0.066552 BFGS: 27 15:06:31 -313.009254 0.069372 BFGS: 28 15:06:32 -313.010382 0.075040 BFGS: 29 15:06:32 -313.011947 0.082002 BFGS: 30 15:06:33 -313.014467 0.092479 BFGS: 31 15:06:34 -313.017451 0.100715 BFGS: 32 15:06:35 -313.019415 0.101846 BFGS: 33 15:06:36 -313.020119 0.094696 BFGS: 34 15:06:36 -313.020542 0.085047 BFGS: 35 15:06:37 -313.021232 0.068289 BFGS: 36 15:06:38 -313.023374 0.088280 BFGS: 37 15:06:39 -313.024716 0.124596 BFGS: 38 15:06:39 -313.026863 0.112000 BFGS: 39 15:06:40 -313.029638 0.083809 BFGS: 40 15:06:40 -313.032285 0.068386 BFGS: 41 15:06:41 -313.034461 0.056129 BFGS: 42 15:06:41 -313.036045 0.051604 BFGS: 43 15:06:42 -313.037262 0.051681 BFGS: 44 15:06:42 -313.037865 0.046225 BFGS: 45 15:06:43 -313.037930 0.036727 BFGS: 46 15:06:43 -313.037795 0.026097 BFGS: 47 15:06:44 -313.037697 0.022108 BFGS: 48 15:06:45 -313.037735 0.024016 BFGS: 49 15:06:45 -313.037886 0.025110 BFGS: 50 15:06:46 -313.038091 0.025079 BFGS: 51 15:06:46 -313.038271 0.024086 BFGS: 52 15:06:47 -313.038396 0.022664 BFGS: 53 15:06:47 -313.038520 0.020788 BFGS: 54 15:06:48 -313.038689 0.018188 BFGS: 55 15:06:48 -313.038903 0.020139 BFGS: 56 15:06:49 -313.039084 0.014687 BFGS: 57 15:06:50 -313.039171 0.017925 BFGS: 58 15:06:51 -313.039228 0.019063 BFGS: 59 15:06:51 -313.039327 0.019944 BFGS: 60 15:06:52 -313.039558 0.027350 BFGS: 61 15:06:52 -313.039985 0.035071 BFGS: 62 15:06:53 -313.040495 0.031735 BFGS: 63 15:06:53 -313.040803 0.018821 BFGS: 64 15:06:54 -313.040894 0.015527 BFGS: 65 15:06:54 -313.040930 0.013848 BFGS: 66 15:06:55 -313.040967 0.009807 BFGS: 67 15:06:55 -313.041000 0.008955 BFGS: 68 15:06:56 -313.041023 0.003848 BFGS: 69 15:06:57 -313.041038 0.001561 BFGS: 70 15:06:57 -313.041042 0.001349 BFGS: 71 15:06:58 -313.041043 0.001299 BFGS: 72 15:06:58 -313.041048 0.001142 BFGS: 73 15:06:59 -313.041055 0.000923 BFGS: 74 15:06:59 -313.041069 0.001106 BFGS: 75 15:07:00 -313.041090 0.001370 BFGS: 76 15:07:01 -313.041109 0.001099 BFGS: 77 15:07:01 -313.041114 0.000435 BFGS: 78 15:07:02 -313.041109 0.000315 BFGS: 79 15:07:02 -313.041107 0.000292 BFGS: 80 15:07:03 -313.041107 0.000286 BFGS: 81 15:07:03 -313.041105 0.000267 BFGS: 82 15:07:04 -313.041104 0.000238 BFGS: 83 15:07:04 -313.041102 0.000228 BFGS: 84 15:07:04 -313.041101 0.000221 BFGS: 85 15:07:05 -313.041103 0.000161 BFGS: 86 15:07:05 -313.041107 0.000066 BFGS: 87 15:07:06 -313.041109 0.000014 BFGS: 88 15:07:06 -313.041109 0.000002 BFGS: 89 15:07:07 -313.041109 0.000000 BFGS: 90 15:07:07 -313.041109 0.000000 BFGS: 91 15:07:08 -313.041109 0.000000 Minimization converged after 91 steps. Maximum force component: 4.166006204894078e-09 eV/Angstrom Maximum stress component: 3.8440081487606647e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.70087746e-32 8.33190399e-33] [1.21630732e-16 2.73418837e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.08265859e-17 3.70192976e-01 2.50000000e-01] [5.00000000e-01 8.70192976e-01 2.50000000e-01] [6.08344545e-17 6.29807024e-01 7.50000000e-01] [5.00000000e-01 1.29807024e-01 7.50000000e-01] [2.78425541e-01 1.16430467e-01 9.49454917e-01] [7.21574459e-01 1.16430467e-01 5.50545083e-01] [7.78425541e-01 6.16430467e-01 9.49454917e-01] [2.21574459e-01 6.16430467e-01 5.50545083e-01] [7.21574459e-01 8.83569533e-01 5.05450832e-02] [2.78425541e-01 8.83569533e-01 4.49454917e-01] [2.21574459e-01 3.83569533e-01 5.05450832e-02] [7.78425541e-01 3.83569533e-01 4.49454917e-01] [3.10264475e-01 1.10939722e-01 3.27291313e-01] [6.89735525e-01 1.10939722e-01 1.72708687e-01] [8.10264475e-01 6.10939722e-01 3.27291313e-01] [1.89735525e-01 6.10939722e-01 1.72708687e-01] [6.89735525e-01 8.89060278e-01 6.72708687e-01] [3.10264475e-01 8.89060278e-01 8.27291313e-01] [1.89735525e-01 3.89060278e-01 6.72708687e-01] [8.10264475e-01 3.89060278e-01 8.27291313e-01] [9.97122969e-01 2.10994397e-01 4.87421291e-01] [2.87703124e-03 2.10994397e-01 1.25787090e-02] [4.97122969e-01 7.10994397e-01 4.87421291e-01] [5.02877031e-01 7.10994397e-01 1.25787090e-02] [2.87703124e-03 7.89005603e-01 5.12578709e-01] [9.97122969e-01 7.89005603e-01 9.87421291e-01] [5.02877031e-01 2.89005603e-01 5.12578709e-01] [4.97122969e-01 2.89005603e-01 9.87421291e-01] [1.47952968e-01 1.05969200e-01 7.34036519e-02] [8.52047032e-01 1.05969200e-01 4.26596348e-01] [6.47952968e-01 6.05969200e-01 7.34036519e-02] [3.52047032e-01 6.05969200e-01 4.26596348e-01] [8.52047032e-01 8.94030800e-01 9.26596348e-01] [1.47952968e-01 8.94030800e-01 5.73403652e-01] [3.52047032e-01 3.94030800e-01 9.26596348e-01] [6.47952968e-01 3.94030800e-01 5.73403652e-01] [5.09451009e-01 1.61159102e-01 5.36583852e-01] [4.90548991e-01 1.61159102e-01 9.63416148e-01] [9.45100874e-03 6.61159102e-01 5.36583852e-01] [9.90548991e-01 6.61159102e-01 9.63416148e-01] [4.90548991e-01 8.38840898e-01 4.63416148e-01] [5.09451009e-01 8.38840898e-01 3.65838525e-02] [9.90548991e-01 3.38840898e-01 4.63416148e-01] [9.45100874e-03 3.38840898e-01 3.65838525e-02]] cellpar = Cell([[7.302253375796321, -1.15325647479681e-19, 0.0688879531473941], [-2.2132332994883065e-19, 12.502890029884593, -2.2079660910464093e-18], [-3.6295795247825637, -1.0517694725044281e-18, 6.196824097448855]]) forces = [[-3.66493874e-28 7.57481560e-27 6.25719330e-28] [-7.32987748e-28 1.51496312e-26 1.25143866e-27] [ 6.42996060e-28 2.52493853e-27 -6.23110866e-28] [ 5.49740811e-28 -1.00997541e-26 -9.38578995e-28] [ 7.14363816e-30 -4.03554936e-10 7.12663722e-29] [ 7.14363816e-30 -4.03554936e-10 7.12663722e-29] [-5.71202146e-30 4.03554936e-10 -7.37105884e-29] [-5.71202146e-30 4.03554936e-10 -7.37105884e-29] [-1.77062671e-09 5.45493679e-10 4.16600620e-09] [ 1.77062671e-09 5.45493679e-10 -4.16600620e-09] [-1.77062671e-09 5.45493679e-10 4.16600620e-09] [ 1.77062671e-09 5.45493679e-10 -4.16600620e-09] [ 1.77062671e-09 -5.45493679e-10 -4.16600620e-09] [-1.77062671e-09 -5.45493679e-10 4.16600620e-09] [ 1.77062671e-09 -5.45493679e-10 -4.16600620e-09] [-1.77062671e-09 -5.45493679e-10 4.16600620e-09] [ 2.26398013e-09 1.07508233e-09 -5.65009994e-10] [-2.26398013e-09 1.07508233e-09 5.65009994e-10] [ 2.26398013e-09 1.07508233e-09 -5.65009994e-10] [-2.26398013e-09 1.07508233e-09 5.65009994e-10] [-2.26398013e-09 -1.07508233e-09 5.65009994e-10] [ 2.26398013e-09 -1.07508233e-09 -5.65009994e-10] [-2.26398013e-09 -1.07508233e-09 5.65009994e-10] [ 2.26398013e-09 -1.07508233e-09 -5.65009994e-10] [-2.18536752e-09 -1.23470221e-09 -7.18614902e-10] [ 2.18536752e-09 -1.23470221e-09 7.18614902e-10] [-2.18536752e-09 -1.23470221e-09 -7.18614902e-10] [ 2.18536752e-09 -1.23470221e-09 7.18614902e-10] [ 2.18536752e-09 1.23470221e-09 7.18614902e-10] [-2.18536752e-09 1.23470221e-09 -7.18614902e-10] [ 2.18536752e-09 1.23470221e-09 7.18614902e-10] [-2.18536752e-09 1.23470221e-09 -7.18614902e-10] [-1.58430336e-09 8.54553260e-10 -3.93584851e-09] [ 1.58430336e-09 8.54553260e-10 3.93584851e-09] [-1.58430336e-09 8.54553260e-10 -3.93584851e-09] [ 1.58430336e-09 8.54553260e-10 3.93584851e-09] [ 1.58430336e-09 -8.54553260e-10 3.93584851e-09] [-1.58430336e-09 -8.54553260e-10 -3.93584851e-09] [ 1.58430336e-09 -8.54553260e-10 3.93584851e-09] [-1.58430336e-09 -8.54553260e-10 -3.93584851e-09] [ 3.84178258e-10 1.93754460e-09 -1.41451840e-09] [-3.84178258e-10 1.93754460e-09 1.41451840e-09] [ 3.84178258e-10 1.93754460e-09 -1.41451840e-09] [-3.84178258e-10 1.93754460e-09 1.41451840e-09] [-3.84178258e-10 -1.93754460e-09 1.41451840e-09] [ 3.84178258e-10 -1.93754460e-09 -1.41451840e-09] [-3.84178258e-10 -1.93754460e-09 1.41451840e-09] [ 3.84178258e-10 -1.93754460e-09 -1.41451840e-09]] stress = [ 2.60301959e-10 3.84400815e-10 2.63553856e-10 -2.61227348e-26 1.34546446e-11 -1.34652319e-27] energy per atom = -6.4256831556592395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0