element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_63_acd2fg2h_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5665', '2.5181788', '1.866768', '0.26200049', '0.86030297', '0.65544236', '0.46365388', '0.91053845', '0.34461499', '0.92039629', '0.46057213', '0.17435447', '0.80899331', '0.29342561', '0.73743129', '0.25168176', '0.68617247', '0.33880011', '0.32207365', '0.61503488', '0.49711501', '0.20572012', '0.6763121', '0.44978242'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.26200049 0.25 ] [0.25 0.25 0. ] [0. 0.65544236 0.46365388] [0. 0.91053845 0.34461499] [0.67435447 0.30899331 0.25 ] [0.75168176 0.18617247 0.33880011] [0.82207365 0.11503488 0.49711501] [0. 0.86030297 0.25 ] [0. 0.92039629 0.46057213] [0.79342561 0.23743129 0.25 ] [0.70572012 0.1763121 0.44978242]] spacegroup = 63 cell = [[7.5665, 0, 0], [0, 19.0538, 0], [0, 0, 14.1249]] ========================================= Step Time Energy fmax BFGS: 0 16:00:42 -700.353300 0.757357 BFGS: 1 16:00:44 -700.589915 0.416908 BFGS: 2 16:00:45 -700.844338 0.418027 BFGS: 3 16:00:46 -700.976833 0.233222 BFGS: 4 16:00:47 -701.011032 0.156775 BFGS: 5 16:00:48 -701.022983 0.141439 BFGS: 6 16:00:49 -701.030349 0.096381 BFGS: 7 16:00:50 -701.033681 0.093058 BFGS: 8 16:00:51 -701.036971 0.094773 BFGS: 9 16:00:53 -701.040472 0.096730 BFGS: 10 16:00:55 -701.043932 0.097217 BFGS: 11 16:00:57 -701.046570 0.096331 BFGS: 12 16:00:59 -701.048485 0.094378 BFGS: 13 16:01:00 -701.050758 0.092294 BFGS: 14 16:01:01 -701.055207 0.087178 BFGS: 15 16:01:02 -701.063316 0.109685 BFGS: 16 16:01:03 -701.072134 0.106823 BFGS: 17 16:01:03 -701.080888 0.076179 BFGS: 18 16:01:04 -701.090043 0.067853 BFGS: 19 16:01:05 -701.093435 0.071620 BFGS: 20 16:01:06 -701.097401 0.073362 BFGS: 21 16:01:07 -701.100653 0.060086 BFGS: 22 16:01:08 -701.102506 0.030892 BFGS: 23 16:01:08 -701.102729 0.022729 BFGS: 24 16:01:09 -701.102752 0.022611 BFGS: 25 16:01:10 -701.102687 0.016895 BFGS: 26 16:01:10 -701.102605 0.036075 BFGS: 27 16:01:11 -701.103064 0.019614 BFGS: 28 16:01:12 -701.103600 0.019599 BFGS: 29 16:01:13 -701.104386 0.019695 BFGS: 30 16:01:14 -701.104996 0.023323 BFGS: 31 16:01:16 -701.105390 0.022757 BFGS: 32 16:01:17 -701.105862 0.019606 BFGS: 33 16:01:18 -701.106574 0.025825 BFGS: 34 16:01:19 -701.107440 0.025880 BFGS: 35 16:01:20 -701.108073 0.017407 BFGS: 36 16:01:22 -701.108396 0.015217 BFGS: 37 16:01:23 -701.108639 0.014470 BFGS: 38 16:01:24 -701.108977 0.013571 BFGS: 39 16:01:25 -701.109321 0.012622 BFGS: 40 16:01:26 -701.109526 0.012125 BFGS: 41 16:01:28 -701.109617 0.011872 BFGS: 42 16:01:29 -701.109702 0.011649 BFGS: 43 16:01:30 -701.109822 0.011243 BFGS: 44 16:01:31 -701.109938 0.010797 BFGS: 45 16:01:33 -701.110001 0.010453 BFGS: 46 16:01:35 -701.110024 0.010264 BFGS: 47 16:01:38 -701.110045 0.009965 BFGS: 48 16:01:40 -701.110084 0.009345 BFGS: 49 16:01:42 -701.110146 0.009305 BFGS: 50 16:01:44 -701.110208 0.010356 BFGS: 51 16:01:45 -701.110251 0.009910 BFGS: 52 16:01:47 -701.110283 0.009979 BFGS: 53 16:01:48 -701.110324 0.009807 BFGS: 54 16:01:49 -701.110376 0.010507 BFGS: 55 16:01:50 -701.110424 0.008874 BFGS: 56 16:01:52 -701.110463 0.007945 BFGS: 57 16:01:54 -701.110514 0.007551 BFGS: 58 16:01:56 -701.110587 0.008746 BFGS: 59 16:01:58 -701.110678 0.008149 BFGS: 60 16:02:01 -701.110736 0.005879 BFGS: 61 16:02:02 -701.110745 0.005769 BFGS: 62 16:02:04 -701.110736 0.005697 BFGS: 63 16:02:05 -701.110713 0.005523 BFGS: 64 16:02:07 -701.110661 0.006111 BFGS: 65 16:02:08 -701.110566 0.009475 BFGS: 66 16:02:09 -701.110449 0.011648 BFGS: 67 16:02:11 -701.110379 0.010877 BFGS: 68 16:02:13 -701.110405 0.007670 BFGS: 69 16:02:15 -701.110529 0.009984 BFGS: 70 16:02:17 -701.110761 0.011948 BFGS: 71 16:02:19 -701.111009 0.008845 BFGS: 72 16:02:20 -701.111114 0.003133 BFGS: 73 16:02:22 -701.111108 0.002511 BFGS: 74 16:02:23 -701.111098 0.002459 BFGS: 75 16:02:25 -701.111094 0.002426 BFGS: 76 16:02:26 -701.111085 0.002342 BFGS: 77 16:02:28 -701.111075 0.002202 BFGS: 78 16:02:30 -701.111061 0.001940 BFGS: 79 16:02:33 -701.111051 0.002573 BFGS: 80 16:02:34 -701.111059 0.003175 BFGS: 81 16:02:35 -701.111100 0.002590 BFGS: 82 16:02:36 -701.111153 0.001054 BFGS: 83 16:02:37 -701.111178 0.000148 BFGS: 84 16:02:39 -701.111182 0.000011 BFGS: 85 16:02:40 -701.111182 0.000001 BFGS: 86 16:02:42 -701.111182 0.000000 BFGS: 87 16:02:44 -701.111182 0.000000 BFGS: 88 16:02:45 -701.111182 0.000000 BFGS: 89 16:02:48 -701.111182 0.000000 BFGS: 90 16:02:49 -701.111182 0.000000 BFGS: 91 16:02:50 -701.111182 0.000000 BFGS: 92 16:02:51 -701.111182 0.000000 BFGS: 93 16:02:53 -701.111182 0.000000 Minimization converged after 93 steps. Maximum force component: 3.2572317500448014e-09 eV/Angstrom Maximum stress component: 1.3768141679328314e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.64480145e-01 2.50000000e-01] [0.00000000e+00 7.35519855e-01 7.50000000e-01] [5.00000000e-01 7.64480145e-01 2.50000000e-01] [5.00000000e-01 2.35519855e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 1.88907365e-36] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 8.63989064e-37] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.80721816e-36 6.57773462e-01 4.60827860e-01] [0.00000000e+00 3.42226538e-01 9.60827860e-01] [0.00000000e+00 6.57773462e-01 3.91721398e-02] [7.36164772e-37 3.42226538e-01 5.39172140e-01] [5.00000000e-01 1.57773462e-01 4.60827860e-01] [5.00000000e-01 8.42226538e-01 9.60827860e-01] [5.00000000e-01 1.57773462e-01 3.91721398e-02] [5.00000000e-01 8.42226538e-01 5.39172140e-01] [4.90952607e-37 9.10380036e-01 3.44359668e-01] [3.33550838e-37 8.96199637e-02 8.44359668e-01] [1.52961283e-36 9.10380036e-01 1.55640332e-01] [0.00000000e+00 8.96199637e-02 6.55640332e-01] [5.00000000e-01 4.10380036e-01 3.44359668e-01] [5.00000000e-01 5.89619964e-01 8.44359668e-01] [5.00000000e-01 4.10380036e-01 1.55640332e-01] [5.00000000e-01 5.89619964e-01 6.55640332e-01] [6.68772597e-01 3.07978783e-01 2.50000000e-01] [3.31227403e-01 6.92021217e-01 7.50000000e-01] [3.31227403e-01 3.07978783e-01 2.50000000e-01] [6.68772597e-01 6.92021217e-01 7.50000000e-01] [1.68772597e-01 8.07978783e-01 2.50000000e-01] [8.31227403e-01 1.92021217e-01 7.50000000e-01] [8.31227403e-01 8.07978783e-01 2.50000000e-01] [1.68772597e-01 1.92021217e-01 7.50000000e-01] [7.58601435e-01 1.87900808e-01 3.39517306e-01] [2.41398565e-01 8.12099192e-01 8.39517306e-01] [2.41398565e-01 1.87900808e-01 1.60482694e-01] [7.58601435e-01 8.12099192e-01 6.60482694e-01] [2.58601435e-01 6.87900808e-01 3.39517306e-01] [7.41398565e-01 3.12099192e-01 8.39517306e-01] [7.41398565e-01 6.87900808e-01 1.60482694e-01] [2.58601435e-01 3.12099192e-01 6.60482694e-01] [2.41398565e-01 8.12099192e-01 6.60482694e-01] [7.58601435e-01 1.87900808e-01 1.60482694e-01] [7.58601435e-01 8.12099192e-01 8.39517306e-01] [2.41398565e-01 1.87900808e-01 3.39517306e-01] [7.41398565e-01 3.12099192e-01 6.60482694e-01] [2.58601435e-01 6.87900808e-01 1.60482694e-01] [2.58601435e-01 3.12099192e-01 8.39517306e-01] [7.41398565e-01 6.87900808e-01 3.39517306e-01] [8.25209959e-01 1.16053140e-01 4.98497197e-01] [1.74790041e-01 8.83946860e-01 9.98497197e-01] [1.74790041e-01 1.16053140e-01 1.50280263e-03] [8.25209959e-01 8.83946860e-01 5.01502803e-01] [3.25209959e-01 6.16053140e-01 4.98497197e-01] [6.74790041e-01 3.83946860e-01 9.98497197e-01] [6.74790041e-01 6.16053140e-01 1.50280263e-03] [3.25209959e-01 3.83946860e-01 5.01502803e-01] [1.74790041e-01 8.83946860e-01 5.01502803e-01] [8.25209959e-01 1.16053140e-01 1.50280263e-03] [8.25209959e-01 8.83946860e-01 9.98497197e-01] [1.74790041e-01 1.16053140e-01 4.98497197e-01] [6.74790041e-01 3.83946860e-01 5.01502803e-01] [3.25209959e-01 6.16053140e-01 1.50280263e-03] [3.25209959e-01 3.83946860e-01 9.98497197e-01] [6.74790041e-01 6.16053140e-01 4.98497197e-01] [9.03658637e-37 8.60367507e-01 2.50000000e-01] [4.21157498e-37 1.39632493e-01 7.50000000e-01] [5.00000000e-01 3.60367507e-01 2.50000000e-01] [5.00000000e-01 6.39632493e-01 7.50000000e-01] [9.50681146e-37 9.20466185e-01 4.59272442e-01] [8.60867805e-37 7.95338151e-02 9.59272442e-01] [0.00000000e+00 9.20466185e-01 4.07275578e-02] [0.00000000e+00 7.95338151e-02 5.40727558e-01] [5.00000000e-01 4.20466185e-01 4.59272442e-01] [5.00000000e-01 5.79533815e-01 9.59272442e-01] [5.00000000e-01 4.20466185e-01 4.07275578e-02] [5.00000000e-01 5.79533815e-01 5.40727558e-01] [7.95215468e-01 2.38866635e-01 2.50000000e-01] [2.04784532e-01 7.61133365e-01 7.50000000e-01] [2.04784532e-01 2.38866635e-01 2.50000000e-01] [7.95215468e-01 7.61133365e-01 7.50000000e-01] [2.95215468e-01 7.38866635e-01 2.50000000e-01] [7.04784532e-01 2.61133365e-01 7.50000000e-01] [7.04784532e-01 7.38866635e-01 2.50000000e-01] [2.95215468e-01 2.61133365e-01 7.50000000e-01] [7.07040328e-01 1.76290271e-01 4.49121352e-01] [2.92959672e-01 8.23709729e-01 9.49121352e-01] [2.92959672e-01 1.76290271e-01 5.08786483e-02] [7.07040328e-01 8.23709729e-01 5.50878648e-01] [2.07040328e-01 6.76290271e-01 4.49121352e-01] [7.92959672e-01 3.23709729e-01 9.49121352e-01] [7.92959672e-01 6.76290271e-01 5.08786483e-02] [2.07040328e-01 3.23709729e-01 5.50878648e-01] [2.92959672e-01 8.23709729e-01 5.50878648e-01] [7.07040328e-01 1.76290271e-01 5.08786483e-02] [7.07040328e-01 8.23709729e-01 9.49121352e-01] [2.92959672e-01 1.76290271e-01 4.49121352e-01] [7.92959672e-01 3.23709729e-01 5.50878648e-01] [2.07040328e-01 6.76290271e-01 5.08786483e-02] [2.07040328e-01 3.23709729e-01 9.49121352e-01] [7.92959672e-01 6.76290271e-01 4.49121352e-01]] cellpar = Cell([[7.551393197066025, 1.6259086384796016e-37, 0.0], [5.037443417111181e-37, 18.931743492123605, 0.0], [0.0, 0.0, 14.06960066885229]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.86146108e-48 -3.33031846e-10 0.00000000e+00] [ 8.86146108e-48 3.33031846e-10 0.00000000e+00] [-8.86146108e-48 -3.33031846e-10 0.00000000e+00] [ 8.86146108e-48 3.33031846e-10 -3.63690653e-25] [ 1.21999337e-26 -6.11717624e-26 0.00000000e+00] [-6.09996685e-27 4.58788218e-26 0.00000000e+00] [-6.09996685e-27 7.64647030e-27 0.00000000e+00] [-6.09996685e-27 -1.52929406e-26 0.00000000e+00] [ 6.09996685e-27 4.58788218e-26 0.00000000e+00] [-6.09996685e-27 -6.11717624e-26 -9.09226633e-26] [-6.09996685e-27 3.05858812e-26 9.09226633e-26] [ 6.09996685e-27 4.20555867e-26 1.81845327e-25] [ 1.48924972e-30 6.45132967e-10 -1.62005965e-10] [ 1.48924972e-30 -6.45132967e-10 -1.62005965e-10] [ 1.71659880e-47 6.45132967e-10 1.62005965e-10] [ 3.72312430e-31 -6.45132967e-10 1.62005965e-10] [ 1.86156215e-30 6.45132967e-10 -1.62005965e-10] [ 1.11693729e-30 -6.45132967e-10 -1.62005965e-10] [-9.30781074e-32 6.45132967e-10 1.62005965e-10] [ 4.65390537e-31 -6.45132967e-10 1.62005965e-10] [-1.16347634e-31 1.27642774e-09 -1.39019242e-10] [-1.86156215e-31 -1.27642774e-09 -1.39019242e-10] [ 3.39637632e-47 1.27642774e-09 1.39019242e-10] [-3.39637632e-47 -1.27642774e-09 1.39019242e-10] [-1.39617161e-31 1.27642774e-09 -1.39019242e-10] [ 1.27982398e-31 -1.27642774e-09 -1.39019242e-10] [ 3.39637632e-47 1.27642774e-09 1.39019242e-10] [-3.39637632e-47 -1.27642774e-09 1.39019242e-10] [ 3.31825885e-11 -3.60658170e-10 3.63690653e-25] [-3.31825885e-11 3.60658170e-10 -7.27381306e-25] [-3.31825885e-11 -3.60658170e-10 3.63690653e-25] [ 3.31825885e-11 3.60658170e-10 0.00000000e+00] [ 3.31825885e-11 -3.60658170e-10 0.00000000e+00] [-3.31825885e-11 3.60658170e-10 0.00000000e+00] [-3.31825885e-11 -3.60658170e-10 0.00000000e+00] [ 3.31825885e-11 3.60658170e-10 -3.63690653e-25] [-7.57594481e-11 -3.08626969e-10 6.57349900e-10] [ 7.57594481e-11 3.08626969e-10 6.57349900e-10] [ 7.57594481e-11 -3.08626969e-10 -6.57349900e-10] [-7.57594481e-11 3.08626969e-10 -6.57349900e-10] [-7.57594481e-11 -3.08626969e-10 6.57349900e-10] [ 7.57594481e-11 3.08626969e-10 6.57349900e-10] [ 7.57594481e-11 -3.08626969e-10 -6.57349900e-10] [-7.57594481e-11 3.08626969e-10 -6.57349900e-10] [ 7.57594481e-11 3.08626969e-10 -6.57349900e-10] [-7.57594481e-11 -3.08626969e-10 -6.57349900e-10] [-7.57594481e-11 3.08626969e-10 6.57349900e-10] [ 7.57594481e-11 -3.08626969e-10 6.57349900e-10] [ 7.57594481e-11 3.08626969e-10 -6.57349900e-10] [-7.57594481e-11 -3.08626969e-10 -6.57349900e-10] [-7.57594481e-11 3.08626969e-10 6.57349900e-10] [ 7.57594481e-11 -3.08626969e-10 6.57349900e-10] [-7.08672510e-10 8.40396077e-10 -5.60763116e-10] [ 7.08672510e-10 -8.40396077e-10 -5.60763116e-10] [ 7.08672510e-10 8.40396077e-10 5.60763116e-10] [-7.08672510e-10 -8.40396077e-10 5.60763116e-10] [-7.08672510e-10 8.40396077e-10 -5.60763116e-10] [ 7.08672510e-10 -8.40396077e-10 -5.60763116e-10] [ 7.08672510e-10 8.40396077e-10 5.60763116e-10] [-7.08672510e-10 -8.40396077e-10 5.60763116e-10] [ 7.08672510e-10 -8.40396077e-10 5.60763116e-10] [-7.08672510e-10 8.40396077e-10 5.60763116e-10] [-7.08672510e-10 -8.40396077e-10 -5.60763116e-10] [ 7.08672510e-10 8.40396077e-10 -5.60763116e-10] [ 7.08672510e-10 -8.40396077e-10 5.60763116e-10] [-7.08672510e-10 8.40396077e-10 5.60763116e-10] [-7.08672510e-10 -8.40396077e-10 -5.60763116e-10] [ 7.08672510e-10 8.40396077e-10 -5.60763116e-10] [ 1.48924972e-30 -3.25723175e-09 0.00000000e+00] [ 1.48924972e-30 3.25723175e-09 7.27381306e-25] [-7.44624859e-31 -3.25723175e-09 0.00000000e+00] [ 1.48924972e-30 3.25723175e-09 1.45476261e-24] [-2.79234322e-31 -1.14054836e-09 1.03340616e-09] [ 1.86156215e-31 1.14054836e-09 1.03340616e-09] [-1.11693729e-30 -1.14054836e-09 -1.03340616e-09] [ 3.03482235e-47 1.14054836e-09 -1.03340616e-09] [-3.03482235e-47 -1.14054836e-09 1.03340616e-09] [ 3.03482235e-47 1.14054836e-09 1.03340616e-09] [ 7.44624859e-31 -1.14054836e-09 -1.03340616e-09] [ 7.44624859e-31 1.14054836e-09 -1.03340616e-09] [-9.43966474e-10 1.59872171e-09 -4.36428784e-24] [ 9.43966474e-10 -1.59872171e-09 1.45476261e-24] [ 9.43966474e-10 1.59872171e-09 -2.18214392e-24] [-9.43966474e-10 -1.59872171e-09 2.90952522e-24] [-9.43966474e-10 1.59872171e-09 1.45476261e-24] [ 9.43966474e-10 -1.59872171e-09 -2.18214392e-24] [ 9.43966474e-10 1.59872171e-09 4.36428784e-24] [-9.43966474e-10 -1.59872171e-09 1.45476261e-24] [ 7.62131514e-10 -1.40436562e-09 2.70174641e-10] [-7.62131514e-10 1.40436562e-09 2.70174641e-10] [-7.62131514e-10 -1.40436562e-09 -2.70174641e-10] [ 7.62131514e-10 1.40436562e-09 -2.70174641e-10] [ 7.62131514e-10 -1.40436562e-09 2.70174641e-10] [-7.62131514e-10 1.40436562e-09 2.70174641e-10] [-7.62131514e-10 -1.40436562e-09 -2.70174641e-10] [ 7.62131514e-10 1.40436562e-09 -2.70174641e-10] [-7.62131514e-10 1.40436562e-09 -2.70174641e-10] [ 7.62131514e-10 -1.40436562e-09 -2.70174641e-10] [ 7.62131514e-10 1.40436562e-09 2.70174641e-10] [-7.62131514e-10 -1.40436562e-09 2.70174641e-10] [-7.62131514e-10 1.40436562e-09 -2.70174641e-10] [ 7.62131514e-10 -1.40436562e-09 -2.70174641e-10] [ 7.62131514e-10 1.40436562e-09 2.70174641e-10] [-7.62131514e-10 -1.40436562e-09 2.70174641e-10]] stress = [ 1.37681417e-11 6.96718979e-12 3.59453203e-13 0.00000000e+00 0.00000000e+00 -7.06305694e-31] energy per atom = -6.395763585809221 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0