element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hR18_167_de_e
Parameter names:
['a', 'c/a', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['16.392715', '0.28991137', '0.98999777', '0.68260002']
model name:
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'Si']
representative atom coordinates = [[0.5 0. 0. ]
[0.26000223 0. 0.25 ]
[0.56739998 0. 0.25 ]]
spacegroup = 167
cell = [[16.3927, 0, 0], [-8.19635, 14.196494636617, 0], [0, 0, 4.7524]]
=========================================
Step Time Energy fmax
BFGS: 0 11:33:19 -338.993767 2.2494
BFGS: 1 11:33:20 -339.978693 0.8449
BFGS: 2 11:33:20 -340.270497 0.6241
BFGS: 3 11:33:20 -340.435694 0.4136
BFGS: 4 11:33:20 -340.499771 0.2228
BFGS: 5 11:33:20 -340.508100 0.1089
BFGS: 6 11:33:20 -340.508746 0.1016
BFGS: 7 11:33:20 -340.509322 0.0978
BFGS: 8 11:33:20 -340.511922 0.0922
BFGS: 9 11:33:20 -340.517446 0.1732
BFGS: 10 11:33:20 -340.524184 0.2239
BFGS: 11 11:33:21 -340.531556 0.2540
BFGS: 12 11:33:21 -340.539403 0.2721
BFGS: 13 11:33:21 -340.547558 0.2823
BFGS: 14 11:33:21 -340.555885 0.2868
BFGS: 15 11:33:21 -340.564271 0.2869
BFGS: 16 11:33:21 -340.572618 0.2837
BFGS: 17 11:33:21 -340.580843 0.2779
BFGS: 18 11:33:21 -340.588879 0.2701
BFGS: 19 11:33:21 -340.596669 0.2608
BFGS: 20 11:33:21 -340.604170 0.2503
BFGS: 21 11:33:22 -340.611348 0.2388
BFGS: 22 11:33:22 -340.618178 0.2267
BFGS: 23 11:33:22 -340.624640 0.2140
BFGS: 24 11:33:22 -340.630723 0.2009
BFGS: 25 11:33:22 -340.636418 0.1876
BFGS: 26 11:33:22 -340.641720 0.1740
BFGS: 27 11:33:22 -340.646625 0.1603
BFGS: 28 11:33:22 -340.651134 0.1465
BFGS: 29 11:33:22 -340.655248 0.1326
BFGS: 30 11:33:22 -340.658969 0.1188
BFGS: 31 11:33:22 -340.662302 0.1049
BFGS: 32 11:33:22 -340.665251 0.0911
BFGS: 33 11:33:22 -340.667823 0.0773
BFGS: 34 11:33:22 -340.670026 0.0718
BFGS: 35 11:33:22 -340.671870 0.0729
BFGS: 36 11:33:22 -340.673368 0.0739
BFGS: 37 11:33:22 -340.674538 0.0746
BFGS: 38 11:33:23 -340.675404 0.0752
BFGS: 39 11:33:23 -340.676006 0.0753
BFGS: 40 11:33:23 -340.676424 0.0749
BFGS: 41 11:33:23 -340.676806 0.0735
BFGS: 42 11:33:23 -340.677457 0.0700
BFGS: 43 11:33:23 -340.678482 0.0641
BFGS: 44 11:33:23 -340.679982 0.0551
BFGS: 45 11:33:23 -340.682050 0.0414
BFGS: 46 11:33:23 -340.684721 0.0264
BFGS: 47 11:33:23 -340.685960 0.0085
BFGS: 48 11:33:23 -340.686194 0.0038
BFGS: 49 11:33:23 -340.686273 0.0027
BFGS: 50 11:33:23 -340.686276 0.0019
BFGS: 51 11:33:23 -340.686276 0.0010
BFGS: 52 11:33:24 -340.686276 0.0002
BFGS: 53 11:33:24 -340.686276 0.0000
BFGS: 54 11:33:24 -340.686276 0.0000
BFGS: 55 11:33:24 -340.686276 0.0000
BFGS: 56 11:33:24 -340.686276 0.0000
BFGS: 57 11:33:24 -340.686276 0.0000
Minimization converged after 57 steps.
Maximum force component: 4.150283920010237e-12 eV/Angstrom
Maximum stress component: 4.177249910236789e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[5.00000000e-01 2.59264579e-32 0.00000000e+00]
[1.00000000e+00 5.00000000e-01 1.40167876e-16]
[5.00000000e-01 5.00000000e-01 1.40167876e-16]
[1.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.66666667e-01 3.33333333e-01 3.33333333e-01]
[6.66666667e-01 8.33333333e-01 3.33333333e-01]
[1.66666667e-01 8.33333333e-01 3.33333333e-01]
[6.66666667e-01 8.33333333e-01 8.33333333e-01]
[1.66666667e-01 3.33333333e-01 8.33333333e-01]
[1.66666667e-01 8.33333333e-01 8.33333333e-01]
[8.33333333e-01 6.66666667e-01 6.66666667e-01]
[3.33333333e-01 1.66666667e-01 6.66666667e-01]
[8.33333333e-01 1.66666667e-01 6.66666667e-01]
[3.33333333e-01 1.66666667e-01 1.66666667e-01]
[8.33333333e-01 6.66666667e-01 1.66666667e-01]
[8.33333333e-01 1.66666667e-01 1.66666667e-01]
[2.56461034e-01 1.00000000e+00 2.50000000e-01]
[1.85661468e-16 2.56461034e-01 2.50000000e-01]
[7.43538966e-01 7.43538966e-01 2.50000000e-01]
[9.23127701e-01 3.33333333e-01 5.83333333e-01]
[6.66666667e-01 5.89794367e-01 5.83333333e-01]
[4.10205633e-01 7.68722993e-02 5.83333333e-01]
[5.89794367e-01 6.66666667e-01 9.16666667e-01]
[3.33333333e-01 9.23127701e-01 9.16666667e-01]
[7.68722993e-02 4.10205633e-01 9.16666667e-01]
[7.43538966e-01 1.00000000e+00 7.50000000e-01]
[8.48738140e-16 7.43538966e-01 7.50000000e-01]
[2.56461034e-01 2.56461034e-01 7.50000000e-01]
[4.10205633e-01 3.33333333e-01 8.33333333e-02]
[6.66666667e-01 7.68722993e-02 8.33333333e-02]
[9.23127701e-01 5.89794367e-01 8.33333333e-02]
[7.68722993e-02 6.66666667e-01 4.16666667e-01]
[3.33333333e-01 4.10205633e-01 4.16666667e-01]
[5.89794367e-01 9.23127701e-01 4.16666667e-01]
[5.71267261e-01 1.00000000e+00 2.50000000e-01]
[4.77415204e-16 5.71267261e-01 2.50000000e-01]
[4.28732739e-01 4.28732739e-01 2.50000000e-01]
[2.37933928e-01 3.33333333e-01 5.83333333e-01]
[6.66666667e-01 9.04600595e-01 5.83333333e-01]
[9.53994052e-02 7.62066072e-01 5.83333333e-01]
[9.04600595e-01 6.66666667e-01 9.16666667e-01]
[3.33333333e-01 2.37933928e-01 9.16666667e-01]
[7.62066072e-01 9.53994052e-02 9.16666667e-01]
[4.28732739e-01 1.00000000e+00 7.50000000e-01]
[7.95692006e-17 4.28732739e-01 7.50000000e-01]
[5.71267261e-01 5.71267261e-01 7.50000000e-01]
[9.53994052e-02 3.33333333e-01 8.33333333e-02]
[6.66666667e-01 7.62066072e-01 8.33333333e-02]
[2.37933928e-01 9.04600595e-01 8.33333333e-02]
[7.62066072e-01 6.66666667e-01 4.16666667e-01]
[3.33333333e-01 9.53994052e-02 4.16666667e-01]
[9.04600595e-01 2.37933928e-01 4.16666667e-01]]
cellpar = Cell([[16.743509037668055, -7.314522978187845e-17, 1.2797921596782056e-16], [-8.371754518834024, 14.500304175114877, -2.868434733879181e-16], [-1.776983959631245e-15, 3.2500083932217237e-15, 4.592153348990234]])
forces = [[ 4.58621517e-32 -7.94355769e-32 8.05015611e-31]
[-6.42070124e-31 1.27096923e-30 -2.44410822e-47]
[-2.53388388e-30 1.44969928e-30 3.01880854e-30]
[-7.79656579e-31 1.27096923e-30 2.41504683e-30]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-4.21931796e-30 1.35040481e-30 2.51567378e-31]
[-1.60517531e-30 2.38306731e-31 -2.01253903e-30]
[-1.10069164e-30 1.90645385e-30 1.40877732e-30]
[-1.83448607e-30 -6.35484615e-31 -4.25521102e-48]
[ 7.65324657e-31 -1.27096923e-30 2.53831797e-47]
[-6.42070124e-31 -1.58871154e-31 -2.01253903e-30]
[-1.46758886e-30 -2.54193846e-30 -1.61003122e-30]
[ 4.58621517e-32 -7.94355769e-32 1.57138613e-48]
[-6.42070124e-31 1.27096923e-30 -2.44410822e-47]
[-2.93517771e-30 2.54193846e-30 3.22006244e-30]
[-7.33794428e-31 1.27096923e-30 3.22006244e-30]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-3.66897214e-30 1.27096923e-30 -4.75772447e-47]
[ 2.92324558e-12 -8.95750199e-30 2.07338321e-29]
[-1.46162279e-12 2.53160494e-12 -4.84699081e-29]
[-1.46162279e-12 -2.53160494e-12 2.69310604e-29]
[ 2.92324558e-12 -1.53123481e-29 2.15388477e-29]
[-1.46162279e-12 2.53160494e-12 -5.16899705e-29]
[-1.46162279e-12 -2.53160494e-12 2.69310604e-29]
[ 2.92324558e-12 -8.95750199e-30 2.23438633e-29]
[-1.46162279e-12 2.53160494e-12 -4.84699081e-29]
[-1.46162279e-12 -2.53160494e-12 2.64279256e-29]
[-2.92324558e-12 1.02284712e-29 -2.23438633e-29]
[ 1.46162279e-12 -2.53160494e-12 5.08849549e-29]
[ 1.46162279e-12 2.53160494e-12 -2.69310604e-29]
[-2.92324558e-12 2.03962251e-29 -2.39538946e-29]
[ 1.46162279e-12 -2.53160494e-12 5.00799393e-29]
[ 1.46162279e-12 2.53160494e-12 -3.25661696e-29]
[-2.92324558e-12 1.02284712e-29 -2.23438633e-29]
[ 1.46162279e-12 -2.53160494e-12 5.08849549e-29]
[ 1.46162279e-12 2.53160494e-12 -2.71323143e-29]
[-4.15028392e-12 2.06727538e-29 -3.21252537e-29]
[ 2.07514196e-12 -3.59425131e-12 7.63336982e-29]
[ 2.07514196e-12 3.59425131e-12 -3.97808586e-29]
[-4.15028392e-12 1.55888769e-29 -3.09177303e-29]
[ 2.07514196e-12 -3.59425131e-12 7.23086201e-29]
[ 2.07514196e-12 3.59425131e-12 -3.81708274e-29]
[-4.15028392e-12 2.19437231e-29 -3.17227459e-29]
[ 2.07514196e-12 -3.59425131e-12 7.59311904e-29]
[ 2.07514196e-12 3.59425131e-12 -3.97808586e-29]
[ 4.15028392e-12 -1.81308154e-29 3.41377927e-29]
[-2.07514196e-12 3.59425131e-12 -7.06985889e-29]
[-2.07514196e-12 -3.59425131e-12 3.86739622e-29]
[ 4.15028392e-12 -1.81308154e-29 3.17227459e-29]
[-2.07514196e-12 3.59425131e-12 -6.66735108e-29]
[-2.07514196e-12 -3.59425131e-12 4.01833664e-29]
[ 4.15028392e-12 -1.68598461e-29 3.21755671e-29]
[-2.07514196e-12 3.59425131e-12 -7.11010967e-29]
[-2.07514196e-12 -3.59425131e-12 3.89758430e-29]]
stress = [-3.42606564e-12 -3.42606564e-12 -4.17724991e-12 2.23312635e-27
-1.33795946e-27 -7.20164692e-28]
energy per atom = -6.309005112740931
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0