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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 23:34:38 -717.245022 1.3542 BFGS: 1 23:34:38 -717.565770 0.5911 BFGS: 2 23:34:38 -717.808509 0.4515 BFGS: 3 23:34:38 -717.971282 0.5525 BFGS: 4 23:34:38 -718.019563 0.3063 BFGS: 5 23:34:38 -718.054540 0.2746 BFGS: 6 23:34:38 -718.067035 0.2716 BFGS: 7 23:34:38 -718.080166 0.2679 BFGS: 8 23:34:38 -718.093036 0.2646 BFGS: 9 23:34:38 -718.112804 0.2575 BFGS: 10 23:34:38 -718.134754 0.2430 BFGS: 11 23:34:38 -718.155844 0.2271 BFGS: 12 23:34:38 -718.176641 0.2094 BFGS: 13 23:34:39 -718.197193 0.1922 BFGS: 14 23:34:39 -718.217721 0.2013 BFGS: 15 23:34:39 -718.238345 0.2179 BFGS: 16 23:34:39 -718.259036 0.2242 BFGS: 17 23:34:39 -718.279605 0.2221 BFGS: 18 23:34:39 -718.299774 0.2137 BFGS: 19 23:34:39 -718.319232 0.2002 BFGS: 20 23:34:39 -718.337671 0.1907 BFGS: 21 23:34:39 -718.354792 0.1853 BFGS: 22 23:34:39 -718.370306 0.1740 BFGS: 23 23:34:39 -718.383937 0.1565 BFGS: 24 23:34:39 -718.395438 0.1326 BFGS: 25 23:34:39 -718.404614 0.1011 BFGS: 26 23:34:39 -718.411377 0.0631 BFGS: 27 23:34:39 -718.415580 0.0658 BFGS: 28 23:34:39 -718.418785 0.0607 BFGS: 29 23:34:39 -718.423676 0.0594 BFGS: 30 23:34:39 -718.426633 0.0672 BFGS: 31 23:34:39 -718.429261 0.0564 BFGS: 32 23:34:39 -718.432150 0.0661 BFGS: 33 23:34:39 -718.435679 0.0613 BFGS: 34 23:34:39 -718.438519 0.0440 BFGS: 35 23:34:39 -718.440240 0.0437 BFGS: 36 23:34:39 -718.441525 0.0342 BFGS: 37 23:34:39 -718.443161 0.0375 BFGS: 38 23:34:39 -718.445323 0.0474 BFGS: 39 23:34:39 -718.447689 0.0466 BFGS: 40 23:34:39 -718.449627 0.0337 BFGS: 41 23:34:39 -718.450843 0.0244 BFGS: 42 23:34:39 -718.451498 0.0248 BFGS: 43 23:34:39 -718.451889 0.0312 BFGS: 44 23:34:39 -718.452252 0.0294 BFGS: 45 23:34:39 -718.452679 0.0205 BFGS: 46 23:34:39 -718.453059 0.0175 BFGS: 47 23:34:40 -718.453253 0.0158 BFGS: 48 23:34:40 -718.453326 0.0148 BFGS: 49 23:34:40 -718.453378 0.0145 BFGS: 50 23:34:40 -718.453453 0.0145 BFGS: 51 23:34:40 -718.453539 0.0151 BFGS: 52 23:34:40 -718.453615 0.0161 BFGS: 53 23:34:40 -718.453683 0.0169 BFGS: 54 23:34:40 -718.453773 0.0176 BFGS: 55 23:34:40 -718.453908 0.0179 BFGS: 56 23:34:40 -718.454062 0.0175 BFGS: 57 23:34:40 -718.454173 0.0166 BFGS: 58 23:34:40 -718.454231 0.0159 BFGS: 59 23:34:40 -718.454274 0.0155 BFGS: 60 23:34:40 -718.454321 0.0154 BFGS: 61 23:34:40 -718.454367 0.0156 BFGS: 62 23:34:40 -718.454406 0.0159 BFGS: 63 23:34:40 -718.454445 0.0161 BFGS: 64 23:34:40 -718.454506 0.0160 BFGS: 65 23:34:40 -718.454619 0.0159 BFGS: 66 23:34:40 -718.454837 0.0234 BFGS: 67 23:34:40 -718.455238 0.0298 BFGS: 68 23:34:40 -718.455725 0.0302 BFGS: 69 23:34:40 -718.456243 0.0265 BFGS: 70 23:34:40 -718.456737 0.0193 BFGS: 71 23:34:40 -718.457082 0.0102 BFGS: 72 23:34:40 -718.457134 0.0057 BFGS: 73 23:34:40 -718.457148 0.0024 BFGS: 74 23:34:40 -718.457151 0.0020 BFGS: 75 23:34:40 -718.457154 0.0020 BFGS: 76 23:34:40 -718.457155 0.0020 BFGS: 77 23:34:40 -718.457156 0.0021 BFGS: 78 23:34:40 -718.457156 0.0021 BFGS: 79 23:34:40 -718.457157 0.0022 BFGS: 80 23:34:40 -718.457157 0.0022 BFGS: 81 23:34:40 -718.457160 0.0022 BFGS: 82 23:34:41 -718.457165 0.0026 BFGS: 83 23:34:41 -718.457176 0.0036 BFGS: 84 23:34:41 -718.457192 0.0038 BFGS: 85 23:34:41 -718.457204 0.0023 BFGS: 86 23:34:41 -718.457208 0.0006 BFGS: 87 23:34:41 -718.457209 0.0001 BFGS: 88 23:34:41 -718.457209 0.0000 BFGS: 89 23:34:41 -718.457209 0.0000 BFGS: 90 23:34:41 -718.457209 0.0000 BFGS: 91 23:34:41 -718.457209 0.0000 BFGS: 92 23:34:41 -718.457209 0.0000 BFGS: 93 23:34:41 -718.457209 0.0000 Minimization converged after 93 steps. Maximum force component: 3.4567621681746985e-09 eV/Angstrom Maximum stress component: 1.0378739948443356e-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', '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] [4.63997008e-35 2.58276548e-01 2.50000000e-01] [0.00000000e+00 7.41723452e-01 7.50000000e-01] [5.00000000e-01 7.58276548e-01 2.50000000e-01] [5.00000000e-01 2.41723452e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.53941786e-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 2.99752207e-36] [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] [3.54247391e-36 6.55734084e-01 4.62949488e-01] [0.00000000e+00 3.44265916e-01 9.62949488e-01] [0.00000000e+00 6.55734084e-01 3.70505115e-02] [0.00000000e+00 3.44265916e-01 5.37050512e-01] [5.00000000e-01 1.55734084e-01 4.62949488e-01] [5.00000000e-01 8.44265916e-01 9.62949488e-01] [5.00000000e-01 1.55734084e-01 3.70505115e-02] [5.00000000e-01 8.44265916e-01 5.37050512e-01] [2.70631172e-36 9.09344274e-01 3.43808088e-01] [2.05129504e-36 9.06557259e-02 8.43808088e-01] [3.56099024e-36 9.09344274e-01 1.56191912e-01] [0.00000000e+00 9.06557259e-02 6.56191912e-01] [5.00000000e-01 4.09344274e-01 3.43808088e-01] [5.00000000e-01 5.90655726e-01 8.43808088e-01] [5.00000000e-01 4.09344274e-01 1.56191912e-01] [5.00000000e-01 5.90655726e-01 6.56191912e-01] [6.78671819e-01 3.09626387e-01 2.50000000e-01] [3.21328181e-01 6.90373613e-01 7.50000000e-01] [3.21328181e-01 3.09626387e-01 2.50000000e-01] [6.78671819e-01 6.90373613e-01 7.50000000e-01] [1.78671819e-01 8.09626387e-01 2.50000000e-01] [8.21328181e-01 1.90373613e-01 7.50000000e-01] [8.21328181e-01 8.09626387e-01 2.50000000e-01] [1.78671819e-01 1.90373613e-01 7.50000000e-01] [7.51222613e-01 1.84977378e-01 3.38813622e-01] [2.48777387e-01 8.15022622e-01 8.38813622e-01] [2.48777387e-01 1.84977378e-01 1.61186378e-01] [7.51222613e-01 8.15022622e-01 6.61186378e-01] [2.51222613e-01 6.84977378e-01 3.38813622e-01] [7.48777387e-01 3.15022622e-01 8.38813622e-01] [7.48777387e-01 6.84977378e-01 1.61186378e-01] [2.51222613e-01 3.15022622e-01 6.61186378e-01] [2.48777387e-01 8.15022622e-01 6.61186378e-01] [7.51222613e-01 1.84977378e-01 1.61186378e-01] [7.51222613e-01 8.15022622e-01 8.38813622e-01] [2.48777387e-01 1.84977378e-01 3.38813622e-01] [7.48777387e-01 3.15022622e-01 6.61186378e-01] [2.51222613e-01 6.84977378e-01 1.61186378e-01] [2.51222613e-01 3.15022622e-01 8.38813622e-01] [7.48777387e-01 6.84977378e-01 3.38813622e-01] [8.19699229e-01 1.13164869e-01 4.97472999e-01] [1.80300771e-01 8.86835131e-01 9.97472999e-01] [1.80300771e-01 1.13164869e-01 2.52700147e-03] [8.19699229e-01 8.86835131e-01 5.02527001e-01] [3.19699229e-01 6.13164869e-01 4.97472999e-01] [6.80300771e-01 3.86835131e-01 9.97472999e-01] [6.80300771e-01 6.13164869e-01 2.52700147e-03] [3.19699229e-01 3.86835131e-01 5.02527001e-01] [1.80300771e-01 8.86835131e-01 5.02527001e-01] [8.19699229e-01 1.13164869e-01 2.52700147e-03] [8.19699229e-01 8.86835131e-01 9.97472999e-01] [1.80300771e-01 1.13164869e-01 4.97472999e-01] [6.80300771e-01 3.86835131e-01 5.02527001e-01] [3.19699229e-01 6.13164869e-01 2.52700147e-03] [3.19699229e-01 3.86835131e-01 9.97472999e-01] [6.80300771e-01 6.13164869e-01 4.97472999e-01] [0.00000000e+00 8.58001713e-01 2.50000000e-01] [3.01501674e-37 1.41998287e-01 7.50000000e-01] [5.00000000e-01 3.58001713e-01 2.50000000e-01] [5.00000000e-01 6.41998287e-01 7.50000000e-01] [1.20379116e-37 9.19095063e-01 4.58808023e-01] [5.28467363e-37 8.09049365e-02 9.58808023e-01] [2.98102684e-37 9.19095063e-01 4.11919768e-02] [0.00000000e+00 8.09049365e-02 5.41191977e-01] [5.00000000e-01 4.19095063e-01 4.58808023e-01] [5.00000000e-01 5.80904937e-01 9.58808023e-01] [5.00000000e-01 4.19095063e-01 4.11919768e-02] [5.00000000e-01 5.80904937e-01 5.41191977e-01] [7.92627199e-01 2.36342851e-01 2.50000000e-01] [2.07372801e-01 7.63657149e-01 7.50000000e-01] [2.07372801e-01 2.36342851e-01 2.50000000e-01] [7.92627199e-01 7.63657149e-01 7.50000000e-01] [2.92627199e-01 7.36342851e-01 2.50000000e-01] [7.07372801e-01 2.63657149e-01 7.50000000e-01] [7.07372801e-01 7.36342851e-01 2.50000000e-01] [2.92627199e-01 2.63657149e-01 7.50000000e-01] [7.05719159e-01 1.75746432e-01 4.49427357e-01] [2.94280841e-01 8.24253568e-01 9.49427357e-01] [2.94280841e-01 1.75746432e-01 5.05726428e-02] [7.05719159e-01 8.24253568e-01 5.50572643e-01] [2.05719159e-01 6.75746432e-01 4.49427357e-01] [7.94280841e-01 3.24253568e-01 9.49427357e-01] [7.94280841e-01 6.75746432e-01 5.05726428e-02] [2.05719159e-01 3.24253568e-01 5.50572643e-01] [2.94280841e-01 8.24253568e-01 5.50572643e-01] [7.05719159e-01 1.75746432e-01 5.05726428e-02] [7.05719159e-01 8.24253568e-01 9.49427357e-01] [2.94280841e-01 1.75746432e-01 4.49427357e-01] [7.94280841e-01 3.24253568e-01 5.50572643e-01] [2.05719159e-01 6.75746432e-01 5.05726428e-02] [2.05719159e-01 3.24253568e-01 9.49427357e-01] [7.94280841e-01 6.75746432e-01 4.49427357e-01]] cellpar = Cell([[7.658796981375847, -7.83843268340071e-37, 0.0], [1.2209806214924745e-36, 19.12396710546032, 0.0], [0.0, 0.0, 14.294629898285104]]) 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] [ 2.20698958e-46 3.45676217e-09 0.00000000e+00] [-2.20698958e-46 -3.45676217e-09 0.00000000e+00] [ 2.20698958e-46 3.45676217e-09 0.00000000e+00] [-2.20698958e-46 -3.45676217e-09 0.00000000e+00] [-4.15368629e-30 1.88576875e-30 1.12764747e-29] [ 4.53129414e-30 1.50861500e-29 -1.12764747e-29] [-5.56971571e-30 -2.82865313e-30 7.04779668e-31] [-4.53129414e-30 3.77153750e-29 -1.12764747e-29] [ 4.53129414e-30 -4.63757483e-67 5.63823734e-30] [-1.24610589e-29 2.78150891e-29 -1.48003730e-29] [ 1.51043138e-30 -1.54585828e-67 -1.12764747e-29] [-1.13282353e-30 -1.55575922e-29 3.87628817e-30] [ 1.07003928e-47 1.67598041e-10 -9.05976207e-10] [-1.07003928e-47 -1.67598041e-10 -9.05976207e-10] [ 1.07003928e-47 1.67598041e-10 9.05976207e-10] [-1.07003928e-47 -1.67598041e-10 9.05976207e-10] [ 3.77607845e-31 1.67598041e-10 -9.05976207e-10] [-1.07003928e-47 -1.67598041e-10 -9.05976207e-10] [ 3.77607845e-31 1.67598041e-10 9.05976207e-10] [-3.77607845e-31 -1.67598041e-10 9.05976207e-10] [ 1.49654888e-46 2.34401357e-09 -1.16996218e-09] [-5.90012258e-33 -2.34401357e-09 -1.16996218e-09] [ 1.77003677e-32 2.34401357e-09 1.16996218e-09] [-1.18002452e-32 -2.34401357e-09 1.16996218e-09] [ 1.49654888e-46 2.34401357e-09 -1.16996218e-09] [-5.90012258e-33 -2.34401357e-09 -1.16996218e-09] [ 1.77003677e-32 2.34401357e-09 1.16996218e-09] [-1.18002452e-32 -2.34401357e-09 1.16996218e-09] [ 2.54672899e-09 -1.29897511e-09 -2.20243646e-32] [-2.54672899e-09 1.29897511e-09 4.40487292e-32] [-2.54672899e-09 -1.29897511e-09 -4.40487292e-32] [ 2.54672899e-09 1.29897511e-09 2.20243646e-32] [ 2.54672899e-09 -1.29897511e-09 -3.30365469e-32] [-2.54672899e-09 1.29897511e-09 6.60730938e-32] [-2.54672899e-09 -1.29897511e-09 -6.60730938e-32] [ 2.54672899e-09 1.29897511e-09 1.58300121e-32] [-5.76233011e-11 1.23234718e-09 -1.18702865e-09] [ 5.76233011e-11 -1.23234718e-09 -1.18702865e-09] [ 5.76233011e-11 1.23234718e-09 1.18702865e-09] [-5.76233011e-11 -1.23234718e-09 1.18702865e-09] [-5.76233011e-11 1.23234718e-09 -1.18702865e-09] [ 5.76233011e-11 -1.23234718e-09 -1.18702865e-09] [ 5.76233011e-11 1.23234718e-09 1.18702865e-09] [-5.76233011e-11 -1.23234718e-09 1.18702865e-09] [ 5.76233011e-11 -1.23234718e-09 1.18702865e-09] [-5.76233011e-11 1.23234718e-09 1.18702865e-09] [-5.76233011e-11 -1.23234718e-09 -1.18702865e-09] [ 5.76233011e-11 1.23234718e-09 -1.18702865e-09] [ 5.76233011e-11 -1.23234718e-09 1.18702865e-09] [-5.76233011e-11 1.23234718e-09 1.18702865e-09] [-5.76233011e-11 -1.23234718e-09 -1.18702865e-09] [ 5.76233011e-11 1.23234718e-09 -1.18702865e-09] [-3.59295930e-10 -5.91204424e-10 2.68728173e-10] [ 3.59295930e-10 5.91204424e-10 2.68728173e-10] [ 3.59295930e-10 -5.91204424e-10 -2.68728173e-10] [-3.59295930e-10 5.91204424e-10 -2.68728173e-10] [-3.59295930e-10 -5.91204424e-10 2.68728173e-10] [ 3.59295930e-10 5.91204424e-10 2.68728173e-10] [ 3.59295930e-10 -5.91204424e-10 -2.68728173e-10] [-3.59295930e-10 5.91204424e-10 -2.68728173e-10] [ 3.59295930e-10 5.91204424e-10 -2.68728173e-10] [-3.59295930e-10 -5.91204424e-10 -2.68728173e-10] [-3.59295930e-10 5.91204424e-10 2.68728173e-10] [ 3.59295930e-10 -5.91204424e-10 2.68728173e-10] [ 3.59295930e-10 5.91204424e-10 -2.68728173e-10] [-3.59295930e-10 -5.91204424e-10 -2.68728173e-10] [-3.59295930e-10 5.91204424e-10 2.68728173e-10] [ 3.59295930e-10 -5.91204424e-10 2.68728173e-10] [-1.28373871e-46 -2.01069340e-09 0.00000000e+00] [ 1.28373871e-46 2.01069340e-09 0.00000000e+00] [-1.28373871e-46 -2.01069340e-09 0.00000000e+00] [ 1.28373871e-46 2.01069340e-09 0.00000000e+00] [ 2.71063781e-47 4.24561598e-10 2.51013389e-09] [-2.71063781e-47 -4.24561598e-10 2.51013389e-09] [ 2.71063781e-47 4.24561598e-10 -2.51013389e-09] [-2.71063781e-47 -4.24561598e-10 -2.51013389e-09] [ 2.71063781e-47 4.24561598e-10 2.51013389e-09] [-2.71063781e-47 -4.24561598e-10 2.51013389e-09] [ 2.71063781e-47 4.24561598e-10 -2.51013389e-09] [-2.71063781e-47 -4.24561598e-10 -2.51013389e-09] [ 2.06300788e-09 -3.37819491e-09 0.00000000e+00] [-2.06300788e-09 3.37819491e-09 0.00000000e+00] [-2.06300788e-09 -3.37819491e-09 0.00000000e+00] [ 2.06300788e-09 3.37819491e-09 0.00000000e+00] [ 2.06300788e-09 -3.37819491e-09 0.00000000e+00] [-2.06300788e-09 3.37819491e-09 0.00000000e+00] [-2.06300788e-09 -3.37819491e-09 0.00000000e+00] [ 2.06300788e-09 3.37819491e-09 0.00000000e+00] [-1.56208434e-09 1.58577250e-09 1.02384243e-09] [ 1.56208434e-09 -1.58577250e-09 1.02384243e-09] [ 1.56208434e-09 1.58577250e-09 -1.02384243e-09] [-1.56208434e-09 -1.58577250e-09 -1.02384243e-09] [-1.56208434e-09 1.58577250e-09 1.02384243e-09] [ 1.56208434e-09 -1.58577250e-09 1.02384243e-09] [ 1.56208434e-09 1.58577250e-09 -1.02384243e-09] [-1.56208434e-09 -1.58577250e-09 -1.02384243e-09] [ 1.56208434e-09 -1.58577250e-09 -1.02384243e-09] [-1.56208434e-09 1.58577250e-09 -1.02384243e-09] [-1.56208434e-09 -1.58577250e-09 1.02384243e-09] [ 1.56208434e-09 1.58577250e-09 1.02384243e-09] [ 1.56208434e-09 -1.58577250e-09 -1.02384243e-09] [-1.56208434e-09 1.58577250e-09 -1.02384243e-09] [-1.56208434e-09 -1.58577250e-09 1.02384243e-09] [ 1.56208434e-09 1.58577250e-09 1.02384243e-09]] stress = [ 1.14823316e-11 -1.03787399e-10 2.48800190e-11 0.00000000e+00 0.00000000e+00 -4.20483355e-47] energy per atom = -6.6523815618019215 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0