element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ijkl_m Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1503', '0.64084154', '0.64576919', '0.73651488', '0.91358518', '0.22125659', '0.33005664', '0.70237119', '0.60091251', '0.25989934', '0.32507412'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.64576919 0.64576919 0.25 ] [0.73651488 0. 0.25 ] [0.91358518 0.22125659 0. ] [0.33005664 0.83005664 0.70237119] [0.60091251 0.25989934 0.32507412]] spacegroup = 140 cell = [[14.1503, 0, 0], [0, 14.1503, 0], [0, 0, 9.0681]] ========================================= Step Time Energy fmax BFGS: 0 12:14:39 -728.369873 1.193758 BFGS: 1 12:14:40 -729.047418 0.593073 BFGS: 2 12:14:40 -729.279751 0.298142 BFGS: 3 12:14:41 -729.349584 0.191122 BFGS: 4 12:14:41 -729.375443 0.174135 BFGS: 5 12:14:42 -729.389932 0.168334 BFGS: 6 12:14:42 -729.423704 0.189822 BFGS: 7 12:14:43 -729.462606 0.220207 BFGS: 8 12:14:43 -729.493462 0.122680 BFGS: 9 12:14:44 -729.504541 0.090239 BFGS: 10 12:14:44 -729.509880 0.063843 BFGS: 11 12:14:45 -729.513886 0.058586 BFGS: 12 12:14:45 -729.516627 0.041257 BFGS: 13 12:14:46 -729.518160 0.036291 BFGS: 14 12:14:46 -729.519432 0.029762 BFGS: 15 12:14:47 -729.521089 0.047233 BFGS: 16 12:14:47 -729.523195 0.047096 BFGS: 17 12:14:48 -729.525153 0.038767 BFGS: 18 12:14:48 -729.526438 0.038057 BFGS: 19 12:14:49 -729.527113 0.034462 BFGS: 20 12:14:49 -729.527486 0.031554 BFGS: 21 12:14:50 -729.527732 0.030213 BFGS: 22 12:14:50 -729.527901 0.030161 BFGS: 23 12:14:51 -729.528026 0.030507 BFGS: 24 12:14:51 -729.528117 0.030528 BFGS: 25 12:14:51 -729.528190 0.030017 BFGS: 26 12:14:52 -729.528287 0.028944 BFGS: 27 12:14:52 -729.528493 0.026724 BFGS: 28 12:14:53 -729.528981 0.031593 BFGS: 29 12:14:53 -729.530086 0.051776 BFGS: 30 12:14:54 -729.531357 0.060672 BFGS: 31 12:14:54 -729.532741 0.060955 BFGS: 32 12:14:55 -729.534136 0.054322 BFGS: 33 12:14:55 -729.535389 0.041366 BFGS: 34 12:14:55 -729.536291 0.022351 BFGS: 35 12:14:56 -729.536555 0.023680 BFGS: 36 12:14:56 -729.536588 0.022701 BFGS: 37 12:14:57 -729.536680 0.019063 BFGS: 38 12:14:57 -729.536778 0.018114 BFGS: 39 12:14:57 -729.537113 0.021927 BFGS: 40 12:14:58 -729.537726 0.029824 BFGS: 41 12:14:58 -729.538723 0.031522 BFGS: 42 12:14:59 -729.539476 0.022001 BFGS: 43 12:14:59 -729.539845 0.005771 BFGS: 44 12:14:59 -729.539876 0.000895 BFGS: 45 12:15:00 -729.539878 0.000067 BFGS: 46 12:15:00 -729.539878 0.000013 BFGS: 47 12:15:00 -729.539878 0.000001 BFGS: 48 12:15:01 -729.539878 0.000000 BFGS: 49 12:15:01 -729.539878 0.000000 BFGS: 50 12:15:02 -729.539878 0.000000 Minimization converged after 50 steps. Maximum force component: 3.852122471481244e-09 eV/Angstrom Maximum stress component: 4.3023645920972995e-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', '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 = [[6.50538364e-01 6.50538364e-01 2.50000000e-01] [3.49461636e-01 3.49461636e-01 2.50000000e-01] [3.49461636e-01 6.50538364e-01 2.50000000e-01] [6.50538364e-01 3.49461636e-01 2.50000000e-01] [1.50538364e-01 1.50538364e-01 7.50000000e-01] [8.49461636e-01 8.49461636e-01 7.50000000e-01] [8.49461636e-01 1.50538364e-01 7.50000000e-01] [1.50538364e-01 8.49461636e-01 7.50000000e-01] [3.49461636e-01 3.49461636e-01 7.50000000e-01] [6.50538364e-01 6.50538364e-01 7.50000000e-01] [6.50538364e-01 3.49461636e-01 7.50000000e-01] [3.49461636e-01 6.50538364e-01 7.50000000e-01] [8.49461636e-01 8.49461636e-01 2.50000000e-01] [1.50538364e-01 1.50538364e-01 2.50000000e-01] [1.50538364e-01 8.49461636e-01 2.50000000e-01] [8.49461636e-01 1.50538364e-01 2.50000000e-01] [7.37938366e-01 1.00000000e+00 2.50000000e-01] [2.62061634e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 7.37938366e-01 2.50000000e-01] [1.00000000e+00 2.62061634e-01 2.50000000e-01] [2.37938366e-01 5.00000000e-01 7.50000000e-01] [7.62061634e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.37938366e-01 7.50000000e-01] [5.00000000e-01 7.62061634e-01 7.50000000e-01] [2.62061634e-01 1.00000000e+00 7.50000000e-01] [7.37938366e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.62061634e-01 7.50000000e-01] [1.00000000e+00 7.37938366e-01 7.50000000e-01] [7.62061634e-01 5.00000000e-01 2.50000000e-01] [2.37938366e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 7.62061634e-01 2.50000000e-01] [5.00000000e-01 2.37938366e-01 2.50000000e-01] [9.15762720e-01 2.18586633e-01 9.79453711e-17] [8.42372796e-02 7.81413367e-01 9.79453711e-17] [7.81413367e-01 9.15762720e-01 9.79453711e-17] [2.18586633e-01 8.42372796e-02 9.79453711e-17] [8.42372796e-02 2.18586633e-01 5.00000000e-01] [9.15762720e-01 7.81413367e-01 5.00000000e-01] [2.18586633e-01 9.15762720e-01 5.00000000e-01] [7.81413367e-01 8.42372796e-02 5.00000000e-01] [4.15762720e-01 7.18586633e-01 5.00000000e-01] [5.84237280e-01 2.81413367e-01 5.00000000e-01] [2.81413367e-01 4.15762720e-01 5.00000000e-01] [7.18586633e-01 5.84237280e-01 5.00000000e-01] [5.84237280e-01 7.18586633e-01 9.79453711e-17] [4.15762720e-01 2.81413367e-01 9.79453711e-17] [7.18586633e-01 4.15762720e-01 9.79453711e-17] [2.81413367e-01 5.84237280e-01 9.79453711e-17] [3.31533041e-01 8.31533041e-01 6.88734651e-01] [6.68466959e-01 1.68466959e-01 6.88734651e-01] [1.68466959e-01 3.31533041e-01 6.88734651e-01] [8.31533041e-01 6.68466959e-01 6.88734651e-01] [6.68466959e-01 8.31533041e-01 8.11265349e-01] [3.31533041e-01 1.68466959e-01 8.11265349e-01] [8.31533041e-01 3.31533041e-01 8.11265349e-01] [1.68466959e-01 6.68466959e-01 8.11265349e-01] [8.31533041e-01 3.31533041e-01 1.88734651e-01] [1.68466959e-01 6.68466959e-01 1.88734651e-01] [6.68466959e-01 8.31533041e-01 1.88734651e-01] [3.31533041e-01 1.68466959e-01 1.88734651e-01] [1.68466959e-01 3.31533041e-01 3.11265349e-01] [8.31533041e-01 6.68466959e-01 3.11265349e-01] [3.31533041e-01 8.31533041e-01 3.11265349e-01] [6.68466959e-01 1.68466959e-01 3.11265349e-01] [5.99861340e-01 2.59918510e-01 3.27656019e-01] [4.00138660e-01 7.40081490e-01 3.27656019e-01] [7.40081490e-01 5.99861340e-01 3.27656019e-01] [2.59918510e-01 4.00138660e-01 3.27656019e-01] [4.00138660e-01 2.59918510e-01 1.72343981e-01] [5.99861340e-01 7.40081490e-01 1.72343981e-01] [2.59918510e-01 5.99861340e-01 1.72343981e-01] [7.40081490e-01 4.00138660e-01 1.72343981e-01] [9.98613404e-02 7.59918510e-01 8.27656019e-01] [9.00138660e-01 2.40081490e-01 8.27656019e-01] [2.40081490e-01 9.98613404e-02 8.27656019e-01] [7.59918510e-01 9.00138660e-01 8.27656019e-01] [9.00138660e-01 7.59918510e-01 6.72343981e-01] [9.98613404e-02 2.40081490e-01 6.72343981e-01] [7.59918510e-01 9.98613404e-02 6.72343981e-01] [2.40081490e-01 9.00138660e-01 6.72343981e-01] [4.00138660e-01 7.40081490e-01 6.72343981e-01] [5.99861340e-01 2.59918510e-01 6.72343981e-01] [2.59918510e-01 4.00138660e-01 6.72343981e-01] [7.40081490e-01 5.99861340e-01 6.72343981e-01] [5.99861340e-01 7.40081490e-01 8.27656019e-01] [4.00138660e-01 2.59918510e-01 8.27656019e-01] [7.40081490e-01 4.00138660e-01 8.27656019e-01] [2.59918510e-01 5.99861340e-01 8.27656019e-01] [9.00138660e-01 2.40081490e-01 1.72343981e-01] [9.98613404e-02 7.59918510e-01 1.72343981e-01] [7.59918510e-01 9.00138660e-01 1.72343981e-01] [2.40081490e-01 9.98613404e-02 1.72343981e-01] [9.98613404e-02 2.40081490e-01 3.27656019e-01] [9.00138660e-01 7.59918510e-01 3.27656019e-01] [2.40081490e-01 9.00138660e-01 3.27656019e-01] [7.59918510e-01 9.98613404e-02 3.27656019e-01]] cellpar = Cell([[14.09542887203531, -2.2172425698413996e-36, -5.472247027446375e-32], [-6.077664476692332e-36, 14.095428872035304, -1.5283197564165482e-18], [-6.902016568687805e-32, -9.735364666082374e-19, 9.097510645317302]]) forces = [[ 8.32634046e-10 8.32634046e-10 -9.20738657e-29] [-8.32634046e-10 -8.32634046e-10 9.24383060e-29] [-8.32634046e-10 8.32634046e-10 -8.89340723e-29] [ 8.32634046e-10 -8.32634046e-10 8.85976659e-29] [ 8.32634046e-10 8.32634046e-10 -9.71199621e-29] [-8.32634046e-10 -8.32634046e-10 9.47651171e-29] [-8.32634046e-10 8.32634046e-10 -9.38680333e-29] [ 8.32634046e-10 -8.32634046e-10 9.38680333e-29] [-8.32634046e-10 -8.32634046e-10 9.29709495e-29] [ 8.32634046e-10 8.32634046e-10 -9.02796980e-29] [ 8.32634046e-10 -8.32634046e-10 9.16253238e-29] [-8.32634046e-10 8.32634046e-10 -8.80369885e-29] [-8.32634046e-10 -8.32634046e-10 8.80369885e-29] [ 8.32634046e-10 8.32634046e-10 -9.02796980e-29] [ 8.32634046e-10 -8.32634046e-10 9.00554271e-29] [-8.32634046e-10 8.32634046e-10 -8.89340723e-29] [ 1.87410060e-09 -2.77983319e-30 -1.79416762e-30] [-1.87410060e-09 1.38991660e-30 1.34562572e-30] [-8.08074360e-46 1.87410060e-09 -2.02922061e-28] [-6.94958299e-31 -1.87410060e-09 2.02529587e-28] [ 1.87410060e-09 -2.77983319e-30 -2.69125143e-30] [-1.87410060e-09 2.94728229e-46 6.72812858e-31] [-1.38991660e-30 1.87410060e-09 -2.03202400e-28] [-2.69296341e-30 -1.87410060e-09 2.02305316e-28] [-1.87410060e-09 2.94809227e-46 -8.41016072e-32] [ 1.87410060e-09 -2.94704229e-46 -8.97083810e-31] [ 1.38991660e-30 -1.87410060e-09 2.03202400e-28] [-8.68697873e-31 1.87410060e-09 -2.04099484e-28] [-1.87410060e-09 2.08487490e-30 -1.12135476e-30] [ 1.87410060e-09 -1.38991660e-30 -2.24270953e-30] [ 8.08074360e-46 -1.87410060e-09 2.02865994e-28] [-2.77983319e-30 1.87410060e-09 -2.03202400e-28] [ 3.85212247e-09 4.95656878e-10 -5.46394854e-29] [-3.85212247e-09 -4.95656878e-10 5.37424016e-29] [-4.95656878e-10 3.85212247e-09 -4.17672632e-28] [ 4.95656878e-10 -3.85212247e-09 4.17672632e-28] [-3.85212247e-09 4.95656878e-10 -5.37424016e-29] [ 3.85212247e-09 -4.95656878e-10 5.46394854e-29] [ 4.95656878e-10 3.85212247e-09 -4.17672632e-28] [-4.95656878e-10 -3.85212247e-09 4.17672632e-28] [ 3.85212247e-09 4.95656878e-10 -5.46394854e-29] [-3.85212247e-09 -4.95656878e-10 5.37424016e-29] [-4.95656878e-10 3.85212247e-09 -4.17672632e-28] [ 4.95656878e-10 -3.85212247e-09 4.17672632e-28] [-3.85212247e-09 4.95656878e-10 -5.37424016e-29] [ 3.85212247e-09 -4.95656878e-10 5.46394854e-29] [ 4.95656878e-10 3.85212247e-09 -4.17672632e-28] [-4.95656878e-10 -3.85212247e-09 4.17672632e-28] [-1.05238549e-09 -1.05238549e-09 1.96278009e-09] [ 1.05238549e-09 1.05238549e-09 1.96278009e-09] [ 1.05238549e-09 -1.05238549e-09 1.96278009e-09] [-1.05238549e-09 1.05238549e-09 1.96278009e-09] [ 1.05238549e-09 -1.05238549e-09 -1.96278009e-09] [-1.05238549e-09 1.05238549e-09 -1.96278009e-09] [-1.05238549e-09 -1.05238549e-09 -1.96278009e-09] [ 1.05238549e-09 1.05238549e-09 -1.96278009e-09] [-1.05238549e-09 -1.05238549e-09 1.96278009e-09] [ 1.05238549e-09 1.05238549e-09 1.96278009e-09] [ 1.05238549e-09 -1.05238549e-09 1.96278009e-09] [-1.05238549e-09 1.05238549e-09 1.96278009e-09] [ 1.05238549e-09 -1.05238549e-09 -1.96278009e-09] [-1.05238549e-09 1.05238549e-09 -1.96278009e-09] [-1.05238549e-09 -1.05238549e-09 -1.96278009e-09] [ 1.05238549e-09 1.05238549e-09 -1.96278009e-09] [-1.83052445e-09 -1.07480754e-09 -4.94733607e-10] [ 1.83052445e-09 1.07480754e-09 -4.94733607e-10] [ 1.07480754e-09 -1.83052445e-09 -4.94733607e-10] [-1.07480754e-09 1.83052445e-09 -4.94733607e-10] [ 1.83052445e-09 -1.07480754e-09 4.94733607e-10] [-1.83052445e-09 1.07480754e-09 4.94733607e-10] [-1.07480754e-09 -1.83052445e-09 4.94733607e-10] [ 1.07480754e-09 1.83052445e-09 4.94733607e-10] [-1.83052445e-09 -1.07480754e-09 -4.94733607e-10] [ 1.83052445e-09 1.07480754e-09 -4.94733607e-10] [ 1.07480754e-09 -1.83052445e-09 -4.94733607e-10] [-1.07480754e-09 1.83052445e-09 -4.94733607e-10] [ 1.83052445e-09 -1.07480754e-09 4.94733607e-10] [-1.83052445e-09 1.07480754e-09 4.94733607e-10] [-1.07480754e-09 -1.83052445e-09 4.94733607e-10] [ 1.07480754e-09 1.83052445e-09 4.94733607e-10] [ 1.83052445e-09 1.07480754e-09 4.94733607e-10] [-1.83052445e-09 -1.07480754e-09 4.94733607e-10] [-1.07480754e-09 1.83052445e-09 4.94733607e-10] [ 1.07480754e-09 -1.83052445e-09 4.94733607e-10] [-1.83052445e-09 1.07480754e-09 -4.94733607e-10] [ 1.83052445e-09 -1.07480754e-09 -4.94733607e-10] [ 1.07480754e-09 1.83052445e-09 -4.94733607e-10] [-1.07480754e-09 -1.83052445e-09 -4.94733607e-10] [ 1.83052445e-09 1.07480754e-09 4.94733607e-10] [-1.83052445e-09 -1.07480754e-09 4.94733607e-10] [-1.07480754e-09 1.83052445e-09 4.94733607e-10] [ 1.07480754e-09 -1.83052445e-09 4.94733607e-10] [-1.83052445e-09 1.07480754e-09 -4.94733607e-10] [ 1.83052445e-09 -1.07480754e-09 -4.94733607e-10] [ 1.07480754e-09 1.83052445e-09 -4.94733607e-10] [-1.07480754e-09 -1.83052445e-09 -4.94733607e-10]] stress = [ 1.12375904e-12 1.12375904e-12 -4.30236459e-11 -9.88001695e-29 1.44497541e-43 1.02234215e-60] energy per atom = -7.5993737267434325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0