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 17:15:41 -728.369873 1.193758 BFGS: 1 17:15:42 -729.047418 0.593073 BFGS: 2 17:15:42 -729.279751 0.298142 BFGS: 3 17:15:43 -729.349584 0.191122 BFGS: 4 17:15:44 -729.375443 0.174135 BFGS: 5 17:15:44 -729.389932 0.168334 BFGS: 6 17:15:45 -729.423704 0.189822 BFGS: 7 17:15:45 -729.462606 0.220207 BFGS: 8 17:15:46 -729.493462 0.122680 BFGS: 9 17:15:46 -729.504541 0.090239 BFGS: 10 17:15:46 -729.509880 0.063843 BFGS: 11 17:15:47 -729.513886 0.058586 BFGS: 12 17:15:47 -729.516627 0.041257 BFGS: 13 17:15:47 -729.518160 0.036291 BFGS: 14 17:15:48 -729.519432 0.029762 BFGS: 15 17:15:48 -729.521089 0.047233 BFGS: 16 17:15:48 -729.523195 0.047096 BFGS: 17 17:15:49 -729.525153 0.038767 BFGS: 18 17:15:50 -729.526438 0.038057 BFGS: 19 17:15:50 -729.527113 0.034462 BFGS: 20 17:15:51 -729.527486 0.031554 BFGS: 21 17:15:51 -729.527732 0.030213 BFGS: 22 17:15:52 -729.527901 0.030161 BFGS: 23 17:15:52 -729.528026 0.030507 BFGS: 24 17:15:54 -729.528117 0.030528 BFGS: 25 17:15:55 -729.528190 0.030017 BFGS: 26 17:15:56 -729.528287 0.028944 BFGS: 27 17:15:56 -729.528493 0.026724 BFGS: 28 17:15:57 -729.528981 0.031593 BFGS: 29 17:15:58 -729.530086 0.051776 BFGS: 30 17:15:59 -729.531357 0.060672 BFGS: 31 17:16:00 -729.532741 0.060955 BFGS: 32 17:16:00 -729.534136 0.054322 BFGS: 33 17:16:01 -729.535389 0.041366 BFGS: 34 17:16:01 -729.536291 0.022351 BFGS: 35 17:16:02 -729.536555 0.023680 BFGS: 36 17:16:03 -729.536588 0.022701 BFGS: 37 17:16:04 -729.536680 0.019063 BFGS: 38 17:16:04 -729.536778 0.018114 BFGS: 39 17:16:05 -729.537113 0.021927 BFGS: 40 17:16:06 -729.537726 0.029824 BFGS: 41 17:16:06 -729.538723 0.031522 BFGS: 42 17:16:07 -729.539476 0.022001 BFGS: 43 17:16:07 -729.539845 0.005771 BFGS: 44 17:16:08 -729.539876 0.000895 BFGS: 45 17:16:08 -729.539878 0.000067 BFGS: 46 17:16:09 -729.539878 0.000013 BFGS: 47 17:16:09 -729.539878 0.000001 BFGS: 48 17:16:09 -729.539878 0.000000 BFGS: 49 17:16:10 -729.539878 0.000000 BFGS: 50 17:16:10 -729.539878 0.000000 Minimization converged after 50 steps. Maximum force component: 3.852126315953727e-09 eV/Angstrom Maximum stress component: 4.302203786679015e-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, -1.4473873746282034e-36, 2.940081207011772e-32], [-6.217104041391701e-38, 14.095428872035312, 1.1641753186362211e-18], [-5.586369399905119e-32, 7.2841047261337835e-19, 9.097510645317305]]) forces = [[ 8.32607574e-10 8.32607574e-10 6.66364849e-29] [-8.32607574e-10 -8.32607574e-10 -6.78699751e-29] [-8.32607574e-10 8.32607574e-10 6.85427879e-29] [ 8.32607574e-10 -8.32607574e-10 -6.85427879e-29] [ 8.32607574e-10 8.32607574e-10 6.76457041e-29] [-8.32607574e-10 -8.32607574e-10 -6.78699751e-29] [-8.32607574e-10 8.32607574e-10 6.82624493e-29] [ 8.32607574e-10 -8.32607574e-10 -6.87670589e-29] [-8.32607574e-10 -8.32607574e-10 -6.74214332e-29] [ 8.32607574e-10 8.32607574e-10 6.87670589e-29] [ 8.32607574e-10 -8.32607574e-10 -6.93838040e-29] [-8.32607574e-10 8.32607574e-10 6.70850268e-29] [-8.32607574e-10 -8.32607574e-10 -6.76386957e-29] [ 8.32607574e-10 8.32607574e-10 6.87670589e-29] [ 8.32607574e-10 -8.32607574e-10 -6.92156008e-29] [-8.32607574e-10 8.32607574e-10 6.69728913e-29] [ 1.87414527e-09 -1.92473311e-46 -3.36406429e-31] [-1.87414527e-09 -1.21617702e-30 -8.69049941e-31] [ 1.38991660e-30 1.87414527e-09 1.54790159e-28] [ 6.94958299e-31 -1.87414527e-09 -1.53893075e-28] [ 1.87414527e-09 1.73739575e-31 3.90916755e-42] [-1.87414527e-09 -1.38991660e-30 -8.97083810e-31] [ 2.25861447e-30 1.87414527e-09 1.54678023e-28] [ 1.04243745e-30 -1.87414527e-09 -1.54117346e-28] [-1.87414527e-09 2.08487490e-30 2.24270953e-31] [ 1.87414527e-09 -3.73540086e-30 3.36406429e-31] [-1.38991660e-30 -1.87414527e-09 -1.55126565e-28] [-8.26633674e-48 1.87414527e-09 1.55238701e-28] [-1.87414527e-09 2.43235405e-30 2.24270953e-31] [ 1.87414527e-09 -6.94958299e-31 2.24270953e-31] [ 6.94958299e-31 -1.87414527e-09 -1.55743310e-28] [-3.47479149e-31 1.87414527e-09 1.55687243e-28] [ 3.85212632e-09 4.95643670e-10 4.09364009e-29] [-3.85212632e-09 -4.95643670e-10 -4.09364009e-29] [-4.95643670e-10 3.85212632e-09 3.18156363e-28] [ 4.95643670e-10 -3.85212632e-09 -3.18156363e-28] [-3.85212632e-09 4.95643670e-10 4.09364009e-29] [ 3.85212632e-09 -4.95643670e-10 -4.09364009e-29] [ 4.95643670e-10 3.85212632e-09 3.18156363e-28] [-4.95643670e-10 -3.85212632e-09 -3.18156363e-28] [ 3.85212632e-09 4.95643670e-10 4.09364009e-29] [-3.85212632e-09 -4.95643670e-10 -4.09364009e-29] [-4.95643670e-10 3.85212632e-09 3.18156363e-28] [ 4.95643670e-10 -3.85212632e-09 -3.18156363e-28] [-3.85212632e-09 4.95643670e-10 4.09364009e-29] [ 3.85212632e-09 -4.95643670e-10 -4.09364009e-29] [ 4.95643670e-10 3.85212632e-09 3.18156363e-28] [-4.95643670e-10 -3.85212632e-09 -3.18156363e-28] [-1.05241620e-09 -1.05241620e-09 1.96277643e-09] [ 1.05241620e-09 1.05241620e-09 1.96277643e-09] [ 1.05241620e-09 -1.05241620e-09 1.96277643e-09] [-1.05241620e-09 1.05241620e-09 1.96277643e-09] [ 1.05241620e-09 -1.05241620e-09 -1.96277643e-09] [-1.05241620e-09 1.05241620e-09 -1.96277643e-09] [-1.05241620e-09 -1.05241620e-09 -1.96277643e-09] [ 1.05241620e-09 1.05241620e-09 -1.96277643e-09] [-1.05241620e-09 -1.05241620e-09 1.96277643e-09] [ 1.05241620e-09 1.05241620e-09 1.96277643e-09] [ 1.05241620e-09 -1.05241620e-09 1.96277643e-09] [-1.05241620e-09 1.05241620e-09 1.96277643e-09] [ 1.05241620e-09 -1.05241620e-09 -1.96277643e-09] [-1.05241620e-09 1.05241620e-09 -1.96277643e-09] [-1.05241620e-09 -1.05241620e-09 -1.96277643e-09] [ 1.05241620e-09 1.05241620e-09 -1.96277643e-09] [-1.83048954e-09 -1.07491796e-09 -4.94663994e-10] [ 1.83048954e-09 1.07491796e-09 -4.94663994e-10] [ 1.07491796e-09 -1.83048954e-09 -4.94663994e-10] [-1.07491796e-09 1.83048954e-09 -4.94663994e-10] [ 1.83048954e-09 -1.07491796e-09 4.94663994e-10] [-1.83048954e-09 1.07491796e-09 4.94663994e-10] [-1.07491796e-09 -1.83048954e-09 4.94663994e-10] [ 1.07491796e-09 1.83048954e-09 4.94663994e-10] [-1.83048954e-09 -1.07491796e-09 -4.94663994e-10] [ 1.83048954e-09 1.07491796e-09 -4.94663994e-10] [ 1.07491796e-09 -1.83048954e-09 -4.94663994e-10] [-1.07491796e-09 1.83048954e-09 -4.94663994e-10] [ 1.83048954e-09 -1.07491796e-09 4.94663994e-10] [-1.83048954e-09 1.07491796e-09 4.94663994e-10] [-1.07491796e-09 -1.83048954e-09 4.94663994e-10] [ 1.07491796e-09 1.83048954e-09 4.94663994e-10] [ 1.83048954e-09 1.07491796e-09 4.94663994e-10] [-1.83048954e-09 -1.07491796e-09 4.94663994e-10] [-1.07491796e-09 1.83048954e-09 4.94663994e-10] [ 1.07491796e-09 -1.83048954e-09 4.94663994e-10] [-1.83048954e-09 1.07491796e-09 -4.94663994e-10] [ 1.83048954e-09 -1.07491796e-09 -4.94663994e-10] [ 1.07491796e-09 1.83048954e-09 -4.94663994e-10] [-1.07491796e-09 -1.83048954e-09 -4.94663994e-10] [ 1.83048954e-09 1.07491796e-09 4.94663994e-10] [-1.83048954e-09 -1.07491796e-09 4.94663994e-10] [-1.07491796e-09 1.83048954e-09 4.94663994e-10] [ 1.07491796e-09 -1.83048954e-09 4.94663994e-10] [-1.83048954e-09 1.07491796e-09 -4.94663994e-10] [ 1.83048954e-09 -1.07491796e-09 -4.94663994e-10] [ 1.07491796e-09 1.83048954e-09 -4.94663994e-10] [-1.07491796e-09 -1.83048954e-09 -4.94663994e-10]] stress = [ 1.12411871e-12 1.12411871e-12 -4.30220379e-11 -2.76463514e-27 1.53794065e-33 1.10203169e-49] energy per atom = -7.599373726743433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0