element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_cehi_gh Parameter names: ['a', 'c/a', 'z2', 'x3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8543', '3.5067033', '0.93502464', '0.30773432', '0.5352604', '0.60301947', '0.046512373', '0.94304335', '0.3287433', '0.031106113', '0.41853463'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0. 0.06002464] [0. 0.2852604 0.72801947] [0.3287433 0.78110611 0.54353463] [0.30773432 0.30773432 0. ] [0. 0.79651237 0.06804335]] spacegroup = 141 cell = [[7.8543, 0, 0], [0, 7.8543, 0], [0, 0, 27.5427]] ========================================= Step Time Energy fmax BFGS: 0 12:17:38 -635.584385 1.953192 BFGS: 1 12:17:38 -636.762890 1.323051 BFGS: 2 12:17:38 -637.856524 0.785619 BFGS: 3 12:17:39 -638.098198 0.648403 BFGS: 4 12:17:39 -638.220078 0.483443 BFGS: 5 12:17:39 -638.370939 0.361537 BFGS: 6 12:17:40 -638.458920 0.317315 BFGS: 7 12:17:40 -638.505785 0.310698 BFGS: 8 12:17:40 -638.527004 0.318695 BFGS: 9 12:17:41 -638.554831 0.333059 BFGS: 10 12:17:41 -638.577435 0.344185 BFGS: 11 12:17:41 -638.604522 0.349273 BFGS: 12 12:17:42 -638.635516 0.345049 BFGS: 13 12:17:42 -638.667558 0.334507 BFGS: 14 12:17:42 -638.700305 0.320487 BFGS: 15 12:17:43 -638.732887 0.304394 BFGS: 16 12:17:43 -638.764593 0.287023 BFGS: 17 12:17:43 -638.794901 0.268829 BFGS: 18 12:17:44 -638.823442 0.250100 BFGS: 19 12:17:44 -638.849961 0.231024 BFGS: 20 12:17:44 -638.874303 0.211734 BFGS: 21 12:17:45 -638.896407 0.192331 BFGS: 22 12:17:45 -638.916306 0.176506 BFGS: 23 12:17:45 -638.934136 0.162634 BFGS: 24 12:17:45 -638.950137 0.148243 BFGS: 25 12:17:46 -638.964649 0.133358 BFGS: 26 12:17:46 -638.978100 0.117990 BFGS: 27 12:17:46 -638.990970 0.109393 BFGS: 28 12:17:47 -639.003738 0.110962 BFGS: 29 12:17:47 -639.016824 0.110594 BFGS: 30 12:17:47 -639.030540 0.107378 BFGS: 31 12:17:48 -639.045058 0.100197 BFGS: 32 12:17:48 -639.060358 0.087267 BFGS: 33 12:17:48 -639.075970 0.072703 BFGS: 34 12:17:49 -639.085179 0.055186 BFGS: 35 12:17:49 -639.089287 0.030599 BFGS: 36 12:17:49 -639.091022 0.016171 BFGS: 37 12:17:50 -639.091248 0.013443 BFGS: 38 12:17:50 -639.091357 0.010275 BFGS: 39 12:17:50 -639.091455 0.005623 BFGS: 40 12:17:51 -639.091509 0.003522 BFGS: 41 12:17:51 -639.091525 0.002191 BFGS: 42 12:17:51 -639.091530 0.001019 BFGS: 43 12:17:51 -639.091532 0.000874 BFGS: 44 12:17:52 -639.091533 0.000718 BFGS: 45 12:17:52 -639.091533 0.000664 BFGS: 46 12:17:52 -639.091533 0.000655 BFGS: 47 12:17:53 -639.091533 0.000646 BFGS: 48 12:17:53 -639.091533 0.000634 BFGS: 49 12:17:53 -639.091533 0.000610 BFGS: 50 12:17:54 -639.091533 0.000743 BFGS: 51 12:17:54 -639.091534 0.001138 BFGS: 52 12:17:54 -639.091535 0.001380 BFGS: 53 12:17:55 -639.091537 0.001094 BFGS: 54 12:17:55 -639.091537 0.000434 BFGS: 55 12:17:55 -639.091538 0.000063 BFGS: 56 12:17:56 -639.091538 0.000010 BFGS: 57 12:17:56 -639.091538 0.000003 BFGS: 58 12:17:56 -639.091538 0.000001 BFGS: 59 12:17:57 -639.091538 0.000000 BFGS: 60 12:17:57 -639.091538 0.000000 Minimization converged after 60 steps. Maximum force component: 6.339488613747727e-09 eV/Angstrom Maximum stress component: 1.0994898960905187e-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', '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 = [[1.01103266e-33 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 5.07128109e-32 8.75000000e-01] [2.50000000e-01 6.85203628e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [1.30114021e-32 7.50000000e-01 1.25000000e-01] [1.01269418e-32 1.14442555e-32 5.53521551e-02] [5.00000000e-01 5.00000000e-01 5.55352155e-01] [0.00000000e+00 5.00000000e-01 3.05352155e-01] [5.00000000e-01 1.89689140e-32 8.05352155e-01] [5.00000000e-01 5.69067420e-32 6.94647845e-01] [1.21659604e-32 5.00000000e-01 1.94647845e-01] [5.00000000e-01 5.00000000e-01 4.44647845e-01] [2.95749031e-32 6.03908282e-32 9.44647845e-01] [0.00000000e+00 2.83569567e-01 7.32662226e-01] [5.00000000e-01 2.16430433e-01 2.32662226e-01] [7.16430433e-01 5.00000000e-01 9.82662226e-01] [7.83569567e-01 1.35492243e-32 4.82662226e-01] [5.00000000e-01 2.83569567e-01 1.73377740e-02] [0.00000000e+00 2.16430433e-01 5.17337774e-01] [7.83569567e-01 5.00000000e-01 7.67337774e-01] [7.16430433e-01 1.14200605e-32 2.67337774e-01] [2.83569567e-01 1.60655088e-32 2.67337774e-01] [2.16430433e-01 5.00000000e-01 7.67337774e-01] [2.16430433e-01 1.12265001e-32 4.82662226e-01] [2.83569567e-01 5.00000000e-01 9.82662226e-01] [5.00000000e-01 7.83569567e-01 2.32662226e-01] [0.00000000e+00 7.16430433e-01 7.32662226e-01] [2.17729442e-34 7.83569567e-01 5.17337774e-01] [5.00000000e-01 7.16430433e-01 1.73377740e-02] [3.26898481e-01 7.78822163e-01 5.44673076e-01] [1.73101519e-01 7.21177837e-01 4.46730758e-02] [2.21177837e-01 8.26898481e-01 7.94673076e-01] [2.78822163e-01 6.73101519e-01 2.94673076e-01] [1.73101519e-01 7.78822163e-01 2.05326924e-01] [3.26898481e-01 7.21177837e-01 7.05326924e-01] [2.78822163e-01 8.26898481e-01 9.55326924e-01] [2.21177837e-01 6.73101519e-01 4.55326924e-01] [6.73101519e-01 7.21177837e-01 7.05326924e-01] [8.26898481e-01 7.78822163e-01 2.05326924e-01] [7.78822163e-01 6.73101519e-01 4.55326924e-01] [7.21177837e-01 8.26898481e-01 9.55326924e-01] [8.26898481e-01 7.21177837e-01 4.46730758e-02] [6.73101519e-01 7.78822163e-01 5.44673076e-01] [7.21177837e-01 6.73101519e-01 2.94673076e-01] [7.78822163e-01 8.26898481e-01 7.94673076e-01] [8.26898481e-01 2.78822163e-01 4.46730758e-02] [6.73101519e-01 2.21177837e-01 5.44673076e-01] [7.21177837e-01 3.26898481e-01 2.94673076e-01] [7.78822163e-01 1.73101519e-01 7.94673076e-01] [6.73101519e-01 2.78822163e-01 7.05326924e-01] [8.26898481e-01 2.21177837e-01 2.05326924e-01] [7.78822163e-01 3.26898481e-01 4.55326924e-01] [7.21177837e-01 1.73101519e-01 9.55326924e-01] [1.73101519e-01 2.21177837e-01 2.05326924e-01] [3.26898481e-01 2.78822163e-01 7.05326924e-01] [2.78822163e-01 1.73101519e-01 9.55326924e-01] [2.21177837e-01 3.26898481e-01 4.55326924e-01] [3.26898481e-01 2.21177837e-01 5.44673076e-01] [1.73101519e-01 2.78822163e-01 4.46730758e-02] [2.21177837e-01 1.73101519e-01 7.94673076e-01] [2.78822163e-01 3.26898481e-01 2.94673076e-01] [3.04470517e-01 3.04470517e-01 1.32939286e-32] [1.95529483e-01 1.95529483e-01 5.00000000e-01] [6.95529483e-01 8.04470517e-01 2.50000000e-01] [8.04470517e-01 6.95529483e-01 7.50000000e-01] [1.95529483e-01 3.04470517e-01 7.50000000e-01] [3.04470517e-01 1.95529483e-01 2.50000000e-01] [8.04470517e-01 8.04470517e-01 5.00000000e-01] [6.95529483e-01 6.95529483e-01 0.00000000e+00] [6.95529483e-01 1.95529483e-01 2.50000000e-01] [8.04470517e-01 3.04470517e-01 7.50000000e-01] [3.04470517e-01 6.95529483e-01 1.03197407e-32] [1.95529483e-01 8.04470517e-01 5.00000000e-01] [8.04470517e-01 1.95529483e-01 5.00000000e-01] [6.95529483e-01 3.04470517e-01 0.00000000e+00] [1.95529483e-01 6.95529483e-01 7.50000000e-01] [3.04470517e-01 8.04470517e-01 2.50000000e-01] [0.00000000e+00 7.98940481e-01 6.75472232e-02] [5.00000000e-01 7.01059519e-01 5.67547223e-01] [2.01059519e-01 5.00000000e-01 3.17547223e-01] [2.98940481e-01 4.02605522e-32 8.17547223e-01] [5.00000000e-01 7.98940481e-01 6.82452777e-01] [1.81688920e-32 7.01059519e-01 1.82452777e-01] [2.98940481e-01 5.00000000e-01 4.32452777e-01] [2.01059519e-01 4.56802419e-32 9.32452777e-01] [7.98940481e-01 2.12916382e-32 9.32452777e-01] [7.01059519e-01 5.00000000e-01 4.32452777e-01] [7.01059519e-01 6.00037075e-32 8.17547223e-01] [7.98940481e-01 5.00000000e-01 3.17547223e-01] [5.00000000e-01 2.98940481e-01 5.67547223e-01] [0.00000000e+00 2.01059519e-01 6.75472232e-02] [5.74070537e-33 2.98940481e-01 1.82452777e-01] [5.00000000e-01 2.01059519e-01 6.82452777e-01]] cellpar = Cell([[7.960018568417339, -5.404807982264183e-37, -5.6425591608948675e-39], [-1.1183137294964818e-36, 7.96001856841734, 8.073787817886285e-18], [-1.8026917225431183e-37, 2.83312584880424e-17, 27.844570644834196]]) forces = [[ 2.20758309e-31 2.79367778e-48 2.74568665e-30] [ 2.45287010e-32 2.94344412e-31 -2.05926499e-30] [-3.43401814e-31 -1.39683889e-48 -1.37284333e-30] [ 9.81148040e-32 9.81148040e-32 -6.86421663e-31] [-5.88688824e-31 4.29252267e-32 -4.11852998e-30] [-2.20758309e-31 4.90574020e-32 2.23087040e-30] [ 2.26890484e-31 -4.90574020e-32 -1.37284333e-30] [ 2.45287010e-32 -1.66548505e-69 -1.73874778e-71] [-1.84731779e-31 -3.42609736e-27 -3.36743509e-09] [-7.35861030e-32 -3.42786343e-27 -3.36743509e-09] [-3.92459216e-31 -3.42622614e-27 -3.36743509e-09] [ 2.18011886e-47 -3.42645303e-27 -3.36743509e-09] [-1.28775680e-31 3.42158408e-27 3.36743509e-09] [-1.22643505e-31 3.42472375e-27 3.36743509e-09] [-2.33022659e-31 3.42619548e-27 3.36743509e-09] [-2.18011886e-47 3.42628746e-27 3.36743509e-09] [ 3.92459216e-31 9.68664811e-10 6.33948861e-09] [ 1.96229608e-31 -9.68664811e-10 6.33948861e-09] [-9.68664811e-10 6.45029485e-27 6.33948861e-09] [ 9.68664811e-10 6.45029485e-27 6.33948861e-09] [ 1.17737765e-30 9.68664811e-10 -6.33948861e-09] [ 3.92459216e-31 -9.68664811e-10 -6.33948861e-09] [ 9.68664811e-10 -6.45049108e-27 -6.33948861e-09] [-9.68664811e-10 -6.44990239e-27 -6.33948861e-09] [ 9.68664811e-10 -6.45068731e-27 -6.33948861e-09] [-9.68664811e-10 -6.45009862e-27 -6.33948861e-09] [-9.68664811e-10 6.45068731e-27 6.33948861e-09] [ 9.68664811e-10 6.45049108e-27 6.33948861e-09] [-1.96229608e-31 9.68664811e-10 6.33948861e-09] [ 3.92459216e-31 -9.68664811e-10 6.33948861e-09] [ 7.84918432e-31 9.68664811e-10 -6.33948861e-09] [ 7.84918432e-31 -9.68664811e-10 -6.33948861e-09] [ 2.44776787e-10 8.40440250e-10 -5.51681983e-09] [-2.44776787e-10 -8.40440250e-10 -5.51681983e-09] [-8.40440250e-10 2.44776787e-10 -5.51681983e-09] [ 8.40440250e-10 -2.44776787e-10 -5.51681983e-09] [-2.44776787e-10 8.40440250e-10 5.51681983e-09] [ 2.44776787e-10 -8.40440250e-10 5.51681983e-09] [ 8.40440250e-10 2.44776787e-10 5.51681983e-09] [-8.40440250e-10 -2.44776787e-10 5.51681983e-09] [-2.44776787e-10 -8.40440250e-10 5.51681983e-09] [ 2.44776787e-10 8.40440250e-10 5.51681983e-09] [ 8.40440250e-10 -2.44776787e-10 5.51681983e-09] [-8.40440250e-10 2.44776787e-10 5.51681983e-09] [ 2.44776787e-10 -8.40440250e-10 -5.51681983e-09] [-2.44776787e-10 8.40440250e-10 -5.51681983e-09] [-8.40440250e-10 -2.44776787e-10 -5.51681983e-09] [ 8.40440250e-10 2.44776787e-10 -5.51681983e-09] [ 2.44776787e-10 8.40440250e-10 -5.51681983e-09] [-2.44776787e-10 -8.40440250e-10 -5.51681983e-09] [-8.40440250e-10 2.44776787e-10 -5.51681983e-09] [ 8.40440250e-10 -2.44776787e-10 -5.51681983e-09] [-2.44776787e-10 8.40440250e-10 5.51681983e-09] [ 2.44776787e-10 -8.40440250e-10 5.51681983e-09] [ 8.40440250e-10 2.44776787e-10 5.51681983e-09] [-8.40440250e-10 -2.44776787e-10 5.51681983e-09] [-2.44776787e-10 -8.40440250e-10 5.51681983e-09] [ 2.44776787e-10 8.40440250e-10 5.51681983e-09] [ 8.40440250e-10 -2.44776787e-10 5.51681983e-09] [-8.40440250e-10 2.44776787e-10 5.51681983e-09] [ 2.44776787e-10 -8.40440250e-10 -5.51681983e-09] [-2.44776787e-10 8.40440250e-10 -5.51681983e-09] [-8.40440250e-10 -2.44776787e-10 -5.51681983e-09] [ 8.40440250e-10 2.44776787e-10 -5.51681983e-09] [ 2.12456244e-09 2.12456244e-09 2.15492793e-27] [-2.12456244e-09 -2.12456244e-09 -2.14806371e-27] [-2.12456244e-09 2.12456244e-09 2.15492793e-27] [ 2.12456244e-09 -2.12456244e-09 -2.15492793e-27] [-2.12456244e-09 2.12456244e-09 2.15218224e-27] [ 2.12456244e-09 -2.12456244e-09 -2.15355508e-27] [ 2.12456244e-09 2.12456244e-09 2.15664398e-27] [-2.12456244e-09 -2.12456244e-09 -2.15218224e-27] [-2.12456244e-09 -2.12456244e-09 -2.15492793e-27] [ 2.12456244e-09 2.12456244e-09 2.15218224e-27] [ 2.12456244e-09 -2.12456244e-09 -2.16316499e-27] [-2.12456244e-09 2.12456244e-09 2.15218224e-27] [ 2.12456244e-09 -2.12456244e-09 -2.15080940e-27] [-2.12456244e-09 2.12456244e-09 2.15492793e-27] [-2.12456244e-09 -2.12456244e-09 -2.15630077e-27] [ 2.12456244e-09 2.12456244e-09 2.15355508e-27] [ 3.92459216e-31 -4.44776331e-09 -1.71468549e-09] [-6.13771173e-46 4.44776331e-09 -1.71468549e-09] [ 4.44776331e-09 -1.74367488e-27 -1.71468549e-09] [-4.44776331e-09 -1.74308619e-27 -1.71468549e-09] [ 6.13771173e-46 -4.44776331e-09 1.71468549e-09] [-6.35973342e-46 4.44776331e-09 1.71468549e-09] [-4.44776331e-09 1.74298807e-27 1.71468549e-09] [ 4.44776331e-09 1.74465602e-27 1.71468549e-09] [-4.44776331e-09 1.74426356e-27 1.71468549e-09] [ 4.44776331e-09 1.74544094e-27 1.71468549e-09] [ 4.44776331e-09 -1.74426356e-27 -1.71468549e-09] [-4.44776331e-09 -1.74622586e-27 -1.71468549e-09] [ 6.35973342e-46 -4.44776331e-09 -1.71468549e-09] [-1.96229608e-31 4.44776331e-09 -1.71468549e-09] [ 6.13771173e-46 -4.44776331e-09 1.71468549e-09] [-6.35973342e-46 4.44776331e-09 1.71468549e-09]] stress = [-9.45136695e-11 -9.45136695e-11 1.09948990e-10 1.23107771e-26 -9.32203182e-48 -1.90094003e-63] energy per atom = -6.657203516192877 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0