element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hR18_166_def_h
Parameter names:
['a', 'c/a', 'x3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['14.494826', '0.34911994', '0.17719566', '0.80624867', '0.18497582']
model name:
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'Si']
representative atom coordinates = [[0.5 0. 0.5 ]
[0.5 0. 0. ]
[0.17719566 0. 0. ]
[0.54042428 0.45957572 0.26582439]]
spacegroup = 166
cell = [[14.4948, 0, 0], [-7.2474, 12.552865022775, 0], [0, 0, 5.0604]]
=========================================
Step Time Energy fmax
BFGS: 0 15:40:30 -393.621522 0.571388
BFGS: 1 15:40:30 -393.708405 0.212909
BFGS: 2 15:40:30 -393.725341 0.112607
BFGS: 3 15:40:31 -393.728991 0.118484
BFGS: 4 15:40:31 -393.731043 0.115636
BFGS: 5 15:40:31 -393.732449 0.106835
BFGS: 6 15:40:31 -393.733374 0.096651
BFGS: 7 15:40:31 -393.734386 0.084962
BFGS: 8 15:40:32 -393.736326 0.070394
BFGS: 9 15:40:32 -393.739426 0.093426
BFGS: 10 15:40:33 -393.742506 0.076771
BFGS: 11 15:40:33 -393.743874 0.031036
BFGS: 12 15:40:34 -393.744098 0.019088
BFGS: 13 15:40:34 -393.744113 0.016998
BFGS: 14 15:40:35 -393.744120 0.016125
BFGS: 15 15:40:35 -393.744143 0.013542
BFGS: 16 15:40:36 -393.744187 0.009592
BFGS: 17 15:40:37 -393.744269 0.008539
BFGS: 18 15:40:38 -393.744353 0.006849
BFGS: 19 15:40:38 -393.744394 0.002668
BFGS: 20 15:40:39 -393.744400 0.000681
BFGS: 21 15:40:40 -393.744401 0.000063
BFGS: 22 15:40:41 -393.744401 0.000003
BFGS: 23 15:40:42 -393.744401 0.000000
BFGS: 24 15:40:42 -393.744401 0.000000
Minimization converged after 24 steps.
Maximum force component: 1.0593029385762442e-09 eV/Angstrom
Maximum stress component: 1.1633214098636726e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[1.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.66666667e-01 3.33333333e-01 8.33333333e-01]
[6.66666667e-01 8.33333333e-01 8.33333333e-01]
[1.66666667e-01 8.33333333e-01 8.33333333e-01]
[8.33333333e-01 6.66666667e-01 1.66666667e-01]
[3.33333333e-01 1.66666667e-01 1.66666667e-01]
[8.33333333e-01 1.66666667e-01 1.66666667e-01]
[5.00000000e-01 0.00000000e+00 2.48228903e-32]
[1.00000000e+00 5.00000000e-01 4.38788643e-17]
[5.00000000e-01 5.00000000e-01 4.38788643e-17]
[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]
[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]
[1.78335888e-01 0.00000000e+00 2.19124257e-32]
[0.00000000e+00 1.78335888e-01 0.00000000e+00]
[8.21664112e-01 8.21664112e-01 4.38788643e-17]
[8.45002555e-01 3.33333333e-01 3.33333333e-01]
[6.66666667e-01 5.11669221e-01 3.33333333e-01]
[4.88330779e-01 1.54997445e-01 3.33333333e-01]
[5.11669221e-01 6.66666667e-01 6.66666667e-01]
[3.33333333e-01 8.45002555e-01 6.66666667e-01]
[1.54997445e-01 4.88330779e-01 6.66666667e-01]
[8.21664112e-01 2.72456955e-33 1.86606596e-32]
[1.00000000e+00 8.21664112e-01 4.38788643e-17]
[1.78335888e-01 1.78335888e-01 0.00000000e+00]
[4.88330779e-01 3.33333333e-01 3.33333333e-01]
[6.66666667e-01 1.54997445e-01 3.33333333e-01]
[8.45002555e-01 5.11669221e-01 3.33333333e-01]
[1.54997445e-01 6.66666667e-01 6.66666667e-01]
[3.33333333e-01 4.88330779e-01 6.66666667e-01]
[5.11669221e-01 8.45002555e-01 6.66666667e-01]
[5.40792023e-01 4.59207977e-01 2.66768228e-01]
[5.40792023e-01 8.15840453e-02 2.66768228e-01]
[9.18415955e-01 4.59207977e-01 2.66768228e-01]
[4.59207977e-01 5.40792023e-01 7.33231772e-01]
[8.15840453e-02 5.40792023e-01 7.33231772e-01]
[4.59207977e-01 9.18415955e-01 7.33231772e-01]
[2.07458689e-01 7.92541311e-01 6.00101561e-01]
[2.07458689e-01 4.14917379e-01 6.00101561e-01]
[5.85082621e-01 7.92541311e-01 6.00101561e-01]
[1.25874644e-01 8.74125356e-01 6.65651056e-02]
[7.48250712e-01 8.74125356e-01 6.65651056e-02]
[1.25874644e-01 2.51749288e-01 6.65651056e-02]
[8.74125356e-01 1.25874644e-01 9.33434894e-01]
[8.74125356e-01 7.48250712e-01 9.33434894e-01]
[2.51749288e-01 1.25874644e-01 9.33434894e-01]
[7.92541311e-01 2.07458689e-01 3.99898439e-01]
[4.14917379e-01 2.07458689e-01 3.99898439e-01]
[7.92541311e-01 5.85082621e-01 3.99898439e-01]]
cellpar = Cell([[14.528873992166579, 1.6339419293388363e-18, 2.1715989418854796e-21], [-7.2644369960832895, 12.58237396559929, -1.039359057364751e-18], [7.739180648287805e-22, 1.790265032370393e-16, 5.060700995031028]])
forces = [[-4.77552529e-31 -8.27145243e-31 5.60015425e-30]
[-1.75102594e-30 3.03286589e-30 -1.77430630e-30]
[-6.36736705e-30 -7.16084950e-49 -9.51716393e-52]
[-1.91021011e-30 3.30858097e-30 -5.32291889e-30]
[ 1.95000616e-30 -1.17178909e-30 -2.10698873e-30]
[ 6.36736705e-30 -1.65429049e-30 -2.66145945e-30]
[-6.36736705e-31 -5.51430162e-31 5.76649546e-30]
[-1.75102594e-30 3.03286589e-30 -1.77430630e-30]
[-6.36736705e-30 -7.16084950e-49 -9.51716393e-52]
[ 1.69587140e-53 3.92297248e-48 1.10894144e-31]
[-3.97960441e-32 6.89287703e-32 1.10894144e-31]
[-3.39174281e-53 -7.84594497e-48 -2.21788287e-31]
[ 1.42029230e-52 3.28548945e-47 9.28738452e-31]
[-2.38776264e-31 2.06786311e-31 3.81198618e-31]
[-3.97960441e-32 6.89287703e-32 7.76259005e-31]
[ 1.69587140e-53 3.92297248e-48 1.10894144e-31]
[ 1.69587140e-53 3.92297248e-48 1.10894144e-31]
[-3.39174281e-53 -7.84594497e-48 -2.21788287e-31]
[ 1.40793330e-10 1.03195562e-29 3.53726501e-31]
[-7.03966648e-11 1.21930600e-10 -9.96110610e-30]
[-7.03966648e-11 -1.21930600e-10 1.01341268e-29]
[ 1.40793330e-10 2.24510197e-29 -1.73020681e-31]
[-7.03966648e-11 1.21930600e-10 -1.01828944e-29]
[-7.03966648e-11 -1.21930600e-10 9.99550910e-30]
[ 1.40793330e-10 1.03195562e-29 2.42832357e-31]
[-7.03966648e-11 1.21930600e-10 -9.84328107e-30]
[-7.03966648e-11 -1.21930600e-10 1.00509562e-29]
[-1.40793330e-10 -1.69367181e-29 6.21265374e-32]
[ 7.03966648e-11 -1.21930600e-10 1.01898253e-29]
[ 7.03966648e-11 1.21930600e-10 -1.00093709e-29]
[-1.40793330e-10 -3.93813258e-31 6.60980798e-32]
[ 7.03966648e-11 -1.21930600e-10 1.04046827e-29]
[ 7.03966648e-11 1.21930600e-10 -9.55193253e-30]
[-1.40793330e-10 -1.58338578e-29 3.44030015e-32]
[ 7.03966648e-11 -1.21930600e-10 1.01274473e-29]
[ 7.03966648e-11 1.21930600e-10 -9.99550910e-30]
[ 3.01085162e-10 -1.73831599e-10 1.05930294e-09]
[-5.87888496e-27 3.47663199e-10 1.05930294e-09]
[-3.01085162e-10 -1.73831599e-10 1.05930294e-09]
[-3.01085162e-10 1.73831599e-10 -1.05930294e-09]
[ 3.01085162e-10 1.73831599e-10 -1.05930294e-09]
[-4.10664388e-26 -3.47663199e-10 -1.05930294e-09]
[ 3.01085162e-10 -1.73831599e-10 1.05930294e-09]
[ 4.58199033e-26 3.47663199e-10 1.05930294e-09]
[-3.01085162e-10 -1.73831599e-10 1.05930294e-09]
[-3.01085162e-10 1.73831599e-10 -1.05930294e-09]
[ 3.01085162e-10 1.73831599e-10 -1.05930294e-09]
[ 9.97695325e-26 -3.47663199e-10 -1.05930294e-09]
[ 3.01085162e-10 -1.73831599e-10 1.05930294e-09]
[-1.12542045e-27 3.47663199e-10 1.05930294e-09]
[-3.01085162e-10 -1.73831599e-10 1.05930294e-09]
[-3.01085162e-10 1.73831599e-10 -1.05930294e-09]
[ 3.01085162e-10 1.73831599e-10 -1.05930294e-09]
[-4.58199033e-26 -3.47663199e-10 -1.05930294e-09]]
stress = [ 6.68874699e-11 6.68874699e-11 1.16332141e-10 -1.52632591e-27
2.87588118e-28 -1.05916047e-26]
energy per atom = -7.29156297495353
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0