element(s):
['O', 'Si']
AFLOW prototype label:
A2B_cP36_195_fgj_j
Parameter names:
['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.7937', '0.25171382', '0.8348306', '0.73830109', '0.31664947', '0.91585092', '0.91632913', '0.33630538', '0.85559327']
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 = [[0.25171382 0. 0. ]
[0.8348306 0. 0.5 ]
[0.73830109 0.31664947 0.91585092]
[0.91632913 0.33630538 0.85559327]]
spacegroup = 195
cell = [[8.7937, 0, 0], [0, 8.7937, 0], [0, 0, 8.7937]]
=========================================
Step Time Energy fmax
BFGS: 0 16:26:07 -257.944647 2.960557
BFGS: 1 16:26:07 -259.552523 1.555068
BFGS: 2 16:26:07 -259.950146 0.467636
BFGS: 3 16:26:07 -259.995183 0.377146
BFGS: 4 16:26:08 -260.075191 0.206254
BFGS: 5 16:26:08 -260.090123 0.207058
BFGS: 6 16:26:08 -260.103719 0.196620
BFGS: 7 16:26:08 -260.113467 0.176276
BFGS: 8 16:26:08 -260.123137 0.141915
BFGS: 9 16:26:08 -260.127944 0.118718
BFGS: 10 16:26:08 -260.131541 0.104044
BFGS: 11 16:26:08 -260.135849 0.091427
BFGS: 12 16:26:08 -260.140558 0.107189
BFGS: 13 16:26:08 -260.144394 0.092370
BFGS: 14 16:26:08 -260.147520 0.080653
BFGS: 15 16:26:08 -260.151151 0.098785
BFGS: 16 16:26:08 -260.155990 0.102641
BFGS: 17 16:26:08 -260.160310 0.070317
BFGS: 18 16:26:08 -260.162014 0.031469
BFGS: 19 16:26:09 -260.162244 0.005901
BFGS: 20 16:26:09 -260.162256 0.000857
BFGS: 21 16:26:09 -260.162256 0.000285
BFGS: 22 16:26:09 -260.162256 0.000069
BFGS: 23 16:26:09 -260.162256 0.000009
BFGS: 24 16:26:09 -260.162256 0.000001
BFGS: 25 16:26:09 -260.162256 0.000000
BFGS: 26 16:26:09 -260.162256 0.000000
BFGS: 27 16:26:09 -260.162256 0.000000
Minimization converged after 27 steps.
Maximum force component: 3.9240218140806915e-09 eV/Angstrom
Maximum stress component: 1.1197442390870423e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[2.66943893e-01 0.00000000e+00 2.51751707e-37]
[7.33056107e-01 9.69182848e-36 2.15621665e-35]
[0.00000000e+00 2.66943893e-01 0.00000000e+00]
[3.00967880e-35 7.33056107e-01 8.74567797e-36]
[0.00000000e+00 0.00000000e+00 2.66943893e-01]
[8.74567797e-36 2.65852435e-35 7.33056107e-01]
[8.31127959e-01 5.82173879e-37 5.00000000e-01]
[1.68872041e-01 2.12507338e-37 5.00000000e-01]
[5.00000000e-01 8.31127959e-01 5.03560811e-37]
[5.00000000e-01 1.68872041e-01 9.95190660e-37]
[8.93371880e-37 5.00000000e-01 8.31127959e-01]
[6.22951290e-37 5.00000000e-01 1.68872041e-01]
[7.42190324e-01 3.10400207e-01 9.11314028e-01]
[2.57809676e-01 6.89599793e-01 9.11314028e-01]
[2.57809676e-01 3.10400207e-01 8.86859724e-02]
[7.42190324e-01 6.89599793e-01 8.86859724e-02]
[9.11314028e-01 7.42190324e-01 3.10400207e-01]
[9.11314028e-01 2.57809676e-01 6.89599793e-01]
[8.86859724e-02 2.57809676e-01 3.10400207e-01]
[8.86859724e-02 7.42190324e-01 6.89599793e-01]
[3.10400207e-01 9.11314028e-01 7.42190324e-01]
[6.89599793e-01 9.11314028e-01 2.57809676e-01]
[3.10400207e-01 8.86859724e-02 2.57809676e-01]
[6.89599793e-01 8.86859724e-02 7.42190324e-01]
[9.15066672e-01 3.40246238e-01 8.54775401e-01]
[8.49333280e-02 6.59753762e-01 8.54775401e-01]
[8.49333280e-02 3.40246238e-01 1.45224599e-01]
[9.15066672e-01 6.59753762e-01 1.45224599e-01]
[8.54775401e-01 9.15066672e-01 3.40246238e-01]
[8.54775401e-01 8.49333280e-02 6.59753762e-01]
[1.45224599e-01 8.49333280e-02 3.40246238e-01]
[1.45224599e-01 9.15066672e-01 6.59753762e-01]
[3.40246238e-01 8.54775401e-01 9.15066672e-01]
[6.59753762e-01 8.54775401e-01 8.49333280e-02]
[3.40246238e-01 1.45224599e-01 8.49333280e-02]
[6.59753762e-01 1.45224599e-01 9.15066672e-01]]
cellpar = Cell([8.842329605056202, 8.842329605056202, 8.842329605056202])
forces = [[-7.94911914e-10 -1.16256136e-30 1.16256136e-30]
[ 7.94911914e-10 -1.16256136e-30 1.01724119e-30]
[ 1.16256136e-30 -7.94911914e-10 -1.16256136e-30]
[ 1.16256136e-30 7.94911914e-10 -1.16256136e-30]
[-8.71921017e-31 1.16256136e-30 -7.94911914e-10]
[-1.16256136e-30 1.16256136e-30 7.94911914e-10]
[ 1.87244633e-09 0.00000000e+00 0.00000000e+00]
[-1.87244633e-09 0.00000000e+00 1.45320170e-31]
[ 0.00000000e+00 1.87244633e-09 -1.45320170e-31]
[ 0.00000000e+00 -1.87244633e-09 0.00000000e+00]
[-1.27155148e-31 0.00000000e+00 1.87244633e-09]
[ 0.00000000e+00 0.00000000e+00 -1.87244633e-09]
[ 1.13723710e-09 3.02735889e-09 -3.92402181e-09]
[-1.13723710e-09 -3.02735889e-09 -3.92402181e-09]
[-1.13723710e-09 3.02735889e-09 3.92402181e-09]
[ 1.13723710e-09 -3.02735889e-09 3.92402181e-09]
[-3.92402181e-09 1.13723710e-09 3.02735889e-09]
[-3.92402181e-09 -1.13723710e-09 -3.02735889e-09]
[ 3.92402181e-09 -1.13723710e-09 3.02735889e-09]
[ 3.92402181e-09 1.13723710e-09 -3.02735889e-09]
[ 3.02735889e-09 -3.92402181e-09 1.13723710e-09]
[-3.02735889e-09 -3.92402181e-09 -1.13723710e-09]
[ 3.02735889e-09 3.92402181e-09 -1.13723710e-09]
[-3.02735889e-09 3.92402181e-09 1.13723710e-09]
[-2.73792616e-09 2.07805418e-09 -7.54929834e-10]
[ 2.73792616e-09 -2.07805418e-09 -7.54929834e-10]
[ 2.73792616e-09 2.07805418e-09 7.54929834e-10]
[-2.73792616e-09 -2.07805418e-09 7.54929834e-10]
[-7.54929834e-10 -2.73792616e-09 2.07805418e-09]
[-7.54929834e-10 2.73792616e-09 -2.07805418e-09]
[ 7.54929834e-10 2.73792616e-09 2.07805418e-09]
[ 7.54929834e-10 -2.73792616e-09 -2.07805418e-09]
[ 2.07805418e-09 -7.54929834e-10 -2.73792616e-09]
[-2.07805418e-09 -7.54929834e-10 2.73792616e-09]
[ 2.07805418e-09 7.54929834e-10 2.73792616e-09]
[-2.07805418e-09 7.54929834e-10 -2.73792616e-09]]
stress = [1.11974424e-10 1.11974424e-10 1.11974424e-10 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -7.226729331885061
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0