element(s):
['O', 'Si']
AFLOW prototype label:
A2B_oC48_68_cegh_i
Parameter names:
['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622']
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 = [[0.25 0. 0.25 ]
[0.21230122 0. 0. ]
[0. 0. 0.61391449]
[0.25 0.25 0.62332086]
[0.69524043 0.06421574 0.87862622]]
spacegroup = 68
cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]]
=========================================
Step Time Energy fmax
BFGS: 0 16:54:34 -350.667808 1.8667
BFGS: 1 16:54:34 -351.120518 0.8750
BFGS: 2 16:54:34 -351.248453 0.3457
BFGS: 3 16:54:34 -351.285594 0.3038
BFGS: 4 16:54:34 -351.324721 0.3017
BFGS: 5 16:54:35 -351.329600 0.2855
BFGS: 6 16:54:35 -351.334138 0.2644
BFGS: 7 16:54:35 -351.338875 0.2439
BFGS: 8 16:54:35 -351.346602 0.2142
BFGS: 9 16:54:35 -351.356843 0.1789
BFGS: 10 16:54:36 -351.367301 0.1636
BFGS: 11 16:54:36 -351.377857 0.1570
BFGS: 12 16:54:36 -351.387906 0.1646
BFGS: 13 16:54:36 -351.396843 0.1575
BFGS: 14 16:54:36 -351.404179 0.1345
BFGS: 15 16:54:36 -351.409539 0.1350
BFGS: 16 16:54:36 -351.412321 0.1408
BFGS: 17 16:54:36 -351.413702 0.1384
BFGS: 18 16:54:36 -351.415256 0.1293
BFGS: 19 16:54:36 -351.416255 0.1207
BFGS: 20 16:54:37 -351.418071 0.1053
BFGS: 21 16:54:37 -351.421418 0.0872
BFGS: 22 16:54:37 -351.426185 0.1167
BFGS: 23 16:54:37 -351.430818 0.1173
BFGS: 24 16:54:37 -351.434953 0.0925
BFGS: 25 16:54:38 -351.437578 0.0458
BFGS: 26 16:54:38 -351.437885 0.0418
BFGS: 27 16:54:38 -351.437991 0.0408
BFGS: 28 16:54:38 -351.438102 0.0404
BFGS: 29 16:54:38 -351.438366 0.0398
BFGS: 30 16:54:39 -351.438988 0.0477
BFGS: 31 16:54:39 -351.440368 0.0725
BFGS: 32 16:54:39 -351.442115 0.0826
BFGS: 33 16:54:39 -351.443723 0.0783
BFGS: 34 16:54:39 -351.445160 0.0647
BFGS: 35 16:54:39 -351.446284 0.0440
BFGS: 36 16:54:39 -351.446924 0.0166
BFGS: 37 16:54:39 -351.447001 0.0022
BFGS: 38 16:54:39 -351.447003 0.0006
BFGS: 39 16:54:39 -351.447004 0.0000
BFGS: 40 16:54:40 -351.447004 0.0000
BFGS: 41 16:54:40 -351.447004 0.0000
BFGS: 42 16:54:40 -351.447004 0.0000
BFGS: 43 16:54:40 -351.447004 0.0000
BFGS: 44 16:54:40 -351.447004 0.0000
BFGS: 45 16:54:40 -351.447004 0.0000
Minimization converged after 45 steps.
Maximum force component: 5.8034274258769985e-09 eV/Angstrom
Maximum stress component: 8.580033068072529e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[2.50000000e-01 0.00000000e+00 2.50000000e-01]
[2.50000000e-01 5.00000000e-01 2.50000000e-01]
[7.50000000e-01 0.00000000e+00 7.50000000e-01]
[7.50000000e-01 5.00000000e-01 7.50000000e-01]
[7.50000000e-01 5.00000000e-01 2.50000000e-01]
[7.50000000e-01 4.71168476e-33 2.50000000e-01]
[2.50000000e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 4.71908672e-33 7.50000000e-01]
[2.27906069e-01 4.70209578e-37 0.00000000e+00]
[2.72093931e-01 5.00000000e-01 0.00000000e+00]
[7.72093931e-01 3.01959237e-37 7.08226737e-37]
[7.27906069e-01 5.00000000e-01 1.64569209e-37]
[7.72093931e-01 5.00000000e-01 5.00000000e-01]
[7.27906069e-01 3.19737977e-36 5.00000000e-01]
[2.27906069e-01 5.00000000e-01 5.00000000e-01]
[2.72093931e-01 0.00000000e+00 5.00000000e-01]
[1.00000000e+00 0.00000000e+00 6.18793501e-01]
[5.00000000e-01 5.00000000e-01 6.18793501e-01]
[1.00000000e+00 0.00000000e+00 3.81206499e-01]
[5.00000000e-01 5.00000000e-01 3.81206499e-01]
[1.00000000e+00 5.00000000e-01 8.81206499e-01]
[5.00000000e-01 0.00000000e+00 8.81206499e-01]
[1.00000000e+00 5.00000000e-01 1.18793501e-01]
[5.00000000e-01 0.00000000e+00 1.18793501e-01]
[2.50000000e-01 2.50000000e-01 6.23913054e-01]
[7.50000000e-01 2.50000000e-01 3.76086946e-01]
[7.50000000e-01 2.50000000e-01 8.76086946e-01]
[2.50000000e-01 2.50000000e-01 1.23913054e-01]
[7.50000000e-01 7.50000000e-01 6.23913054e-01]
[2.50000000e-01 7.50000000e-01 3.76086946e-01]
[2.50000000e-01 7.50000000e-01 8.76086946e-01]
[7.50000000e-01 7.50000000e-01 1.23913054e-01]
[6.94350059e-01 6.36193682e-02 8.77235506e-01]
[8.05649941e-01 4.36380632e-01 8.77235506e-01]
[3.05649941e-01 6.36193682e-02 1.22764494e-01]
[1.94350059e-01 4.36380632e-01 1.22764494e-01]
[3.05649941e-01 4.36380632e-01 6.22764494e-01]
[1.94350059e-01 6.36193682e-02 6.22764494e-01]
[6.94350059e-01 4.36380632e-01 3.77235506e-01]
[8.05649941e-01 6.36193682e-02 3.77235506e-01]
[1.94350059e-01 5.63619368e-01 8.77235506e-01]
[3.05649941e-01 9.36380632e-01 8.77235506e-01]
[8.05649941e-01 5.63619368e-01 1.22764494e-01]
[6.94350059e-01 9.36380632e-01 1.22764494e-01]
[8.05649941e-01 9.36380632e-01 6.22764494e-01]
[6.94350059e-01 5.63619368e-01 6.22764494e-01]
[1.94350059e-01 9.36380632e-01 3.77235506e-01]
[3.05649941e-01 5.63619368e-01 3.77235506e-01]]
cellpar = Cell([7.995048774650412, 8.38987547794121, 11.40555310525784])
forces = [[-2.56221120e-30 0.00000000e+00 -2.24934874e-30]
[ 0.00000000e+00 0.00000000e+00 -4.49869747e-30]
[-1.10864908e-30 -8.27305596e-31 0.00000000e+00]
[-3.94186338e-31 -8.27305596e-31 0.00000000e+00]
[ 0.00000000e+00 3.61946198e-31 -4.49869747e-30]
[-3.94186338e-31 7.23892396e-31 -2.24934874e-30]
[ 3.94186338e-31 -7.75598996e-31 -4.49869747e-30]
[ 1.18255902e-30 -6.20479197e-31 -1.40584296e-31]
[ 5.74171911e-10 -4.13652798e-31 -1.12467437e-30]
[-5.74171911e-10 1.65461119e-30 -2.24934874e-30]
[-5.74171911e-10 9.30718795e-31 -1.05438222e-30]
[ 5.74171911e-10 0.00000000e+00 -2.24934874e-30]
[-5.74171911e-10 4.13652798e-31 1.12467437e-30]
[ 5.74171911e-10 -1.65461119e-30 2.24934874e-30]
[ 5.74171911e-10 -8.27305596e-31 1.12467437e-30]
[-5.74171911e-10 0.00000000e+00 2.24934874e-30]
[ 0.00000000e+00 0.00000000e+00 -1.29467187e-10]
[ 0.00000000e+00 0.00000000e+00 -1.29467187e-10]
[ 0.00000000e+00 0.00000000e+00 1.29467187e-10]
[ 0.00000000e+00 0.00000000e+00 1.29467187e-10]
[ 0.00000000e+00 0.00000000e+00 1.29467187e-10]
[ 0.00000000e+00 0.00000000e+00 1.29467187e-10]
[ 0.00000000e+00 0.00000000e+00 -1.29467187e-10]
[ 0.00000000e+00 0.00000000e+00 -1.29467187e-10]
[ 1.37965218e-30 -1.24095839e-30 -1.54667755e-09]
[-1.62601865e-30 -1.24095839e-30 1.54667755e-09]
[-1.37965218e-30 8.27305596e-31 1.54667755e-09]
[-2.36511803e-30 -8.27305596e-31 -1.54667755e-09]
[-1.37965218e-30 0.00000000e+00 -1.54667755e-09]
[-1.18255902e-30 -1.65461119e-30 1.54667755e-09]
[-1.37965218e-30 1.86143759e-30 1.54667755e-09]
[-2.71003108e-31 4.13652798e-31 -1.54667755e-09]
[ 5.80342743e-09 2.55637013e-09 1.81689073e-10]
[-5.80342743e-09 -2.55637013e-09 1.81689073e-10]
[-5.80342743e-09 2.55637013e-09 -1.81689073e-10]
[ 5.80342743e-09 -2.55637013e-09 -1.81689073e-10]
[-5.80342743e-09 -2.55637013e-09 -1.81689073e-10]
[ 5.80342743e-09 2.55637013e-09 -1.81689073e-10]
[ 5.80342743e-09 -2.55637013e-09 1.81689073e-10]
[-5.80342743e-09 2.55637013e-09 1.81689073e-10]
[ 5.80342743e-09 2.55637013e-09 1.81689073e-10]
[-5.80342743e-09 -2.55637013e-09 1.81689073e-10]
[-5.80342743e-09 2.55637013e-09 -1.81689073e-10]
[ 5.80342743e-09 -2.55637013e-09 -1.81689073e-10]
[-5.80342743e-09 -2.55637013e-09 -1.81689073e-10]
[ 5.80342743e-09 2.55637013e-09 -1.81689073e-10]
[ 5.80342743e-09 -2.55637013e-09 1.81689073e-10]
[-5.80342743e-09 2.55637013e-09 1.81689073e-10]]
stress = [-8.58003307e-11 9.78398503e-12 1.09566203e-11 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -7.321812578339755
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0