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 15:07:31 -717.245022 1.354206 BFGS: 1 15:07:31 -717.565770 0.591061 BFGS: 2 15:07:31 -717.808509 0.451543 BFGS: 3 15:07:31 -717.971282 0.552520 BFGS: 4 15:07:32 -718.019563 0.306277 BFGS: 5 15:07:32 -718.054540 0.274556 BFGS: 6 15:07:32 -718.067035 0.271583 BFGS: 7 15:07:32 -718.080166 0.267916 BFGS: 8 15:07:32 -718.093036 0.264562 BFGS: 9 15:07:33 -718.112804 0.257480 BFGS: 10 15:07:33 -718.134754 0.243040 BFGS: 11 15:07:33 -718.155844 0.227111 BFGS: 12 15:07:33 -718.176641 0.209352 BFGS: 13 15:07:33 -718.197193 0.192184 BFGS: 14 15:07:34 -718.217721 0.201316 BFGS: 15 15:07:34 -718.238345 0.217941 BFGS: 16 15:07:34 -718.259036 0.224180 BFGS: 17 15:07:34 -718.279605 0.222139 BFGS: 18 15:07:34 -718.299774 0.213733 BFGS: 19 15:07:35 -718.319232 0.200222 BFGS: 20 15:07:35 -718.337671 0.190659 BFGS: 21 15:07:35 -718.354792 0.185251 BFGS: 22 15:07:35 -718.370306 0.173956 BFGS: 23 15:07:36 -718.383937 0.156532 BFGS: 24 15:07:36 -718.395438 0.132552 BFGS: 25 15:07:36 -718.404614 0.101088 BFGS: 26 15:07:36 -718.411377 0.063147 BFGS: 27 15:07:36 -718.415580 0.065830 BFGS: 28 15:07:37 -718.418785 0.060651 BFGS: 29 15:07:37 -718.423676 0.059448 BFGS: 30 15:07:37 -718.426633 0.067169 BFGS: 31 15:07:37 -718.429261 0.056407 BFGS: 32 15:07:38 -718.432150 0.066068 BFGS: 33 15:07:38 -718.435679 0.061321 BFGS: 34 15:07:38 -718.438519 0.044038 BFGS: 35 15:07:38 -718.440240 0.043677 BFGS: 36 15:07:38 -718.441525 0.034184 BFGS: 37 15:07:39 -718.443161 0.037481 BFGS: 38 15:07:39 -718.445323 0.047435 BFGS: 39 15:07:39 -718.447689 0.046560 BFGS: 40 15:07:39 -718.449627 0.033676 BFGS: 41 15:07:40 -718.450843 0.024430 BFGS: 42 15:07:40 -718.451498 0.024785 BFGS: 43 15:07:40 -718.451889 0.031164 BFGS: 44 15:07:40 -718.452252 0.029359 BFGS: 45 15:07:41 -718.452679 0.020521 BFGS: 46 15:07:41 -718.453059 0.017488 BFGS: 47 15:07:41 -718.453253 0.015812 BFGS: 48 15:07:41 -718.453326 0.014848 BFGS: 49 15:07:42 -718.453378 0.014475 BFGS: 50 15:07:42 -718.453453 0.014503 BFGS: 51 15:07:42 -718.453539 0.015117 BFGS: 52 15:07:42 -718.453615 0.016062 BFGS: 53 15:07:42 -718.453683 0.016888 BFGS: 54 15:07:43 -718.453773 0.017556 BFGS: 55 15:07:43 -718.453908 0.017891 BFGS: 56 15:07:43 -718.454062 0.017521 BFGS: 57 15:07:43 -718.454173 0.016607 BFGS: 58 15:07:43 -718.454231 0.015874 BFGS: 59 15:07:44 -718.454274 0.015506 BFGS: 60 15:07:44 -718.454321 0.015415 BFGS: 61 15:07:44 -718.454367 0.015611 BFGS: 62 15:07:44 -718.454406 0.015893 BFGS: 63 15:07:45 -718.454445 0.016055 BFGS: 64 15:07:45 -718.454506 0.015977 BFGS: 65 15:07:45 -718.454619 0.015932 BFGS: 66 15:07:45 -718.454837 0.023423 BFGS: 67 15:07:46 -718.455238 0.029785 BFGS: 68 15:07:46 -718.455725 0.030244 BFGS: 69 15:07:46 -718.456243 0.026468 BFGS: 70 15:07:46 -718.456737 0.019347 BFGS: 71 15:07:47 -718.457082 0.010172 BFGS: 72 15:07:47 -718.457134 0.005743 BFGS: 73 15:07:47 -718.457148 0.002425 BFGS: 74 15:07:47 -718.457151 0.002050 BFGS: 75 15:07:48 -718.457154 0.002025 BFGS: 76 15:07:48 -718.457155 0.002041 BFGS: 77 15:07:48 -718.457156 0.002081 BFGS: 78 15:07:48 -718.457156 0.002124 BFGS: 79 15:07:48 -718.457157 0.002164 BFGS: 80 15:07:49 -718.457157 0.002212 BFGS: 81 15:07:49 -718.457160 0.002248 BFGS: 82 15:07:49 -718.457165 0.002562 BFGS: 83 15:07:49 -718.457176 0.003615 BFGS: 84 15:07:50 -718.457192 0.003782 BFGS: 85 15:07:50 -718.457204 0.002312 BFGS: 86 15:07:50 -718.457208 0.000617 BFGS: 87 15:07:50 -718.457209 0.000060 BFGS: 88 15:07:50 -718.457209 0.000013 BFGS: 89 15:07:51 -718.457209 0.000005 BFGS: 90 15:07:51 -718.457209 0.000002 BFGS: 91 15:07:51 -718.457209 0.000000 BFGS: 92 15:07:51 -718.457209 0.000000 BFGS: 93 15:07:51 -718.457209 0.000000 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