element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tP24_132_fil_n
Parameter names:
['a', 'c/a', 'x2', 'x3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.2344', '0.67521617', '0.26607133', '0.23651042', '0.0687953', '0.31384186']
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. 0.5 0. ]
[0.26607133 0.26607133 0. ]
[0.23651042 0. 0.25 ]
[0.0687953 0.31384186 0. ]]
spacegroup = 132
cell = [[8.2344, 0, 0], [0, 8.2344, 0], [0, 0, 5.56]]
=========================================
Step Time Energy fmax
BFGS: 0 14:26:22 -172.565546 2.764024
BFGS: 1 14:26:23 -173.256753 1.045262
BFGS: 2 14:26:23 -173.462340 0.599990
BFGS: 3 14:26:24 -173.527781 0.512273
BFGS: 4 14:26:24 -173.545171 0.521738
BFGS: 5 14:26:24 -173.582077 0.494629
BFGS: 6 14:26:24 -173.624377 0.513482
BFGS: 7 14:26:24 -173.663699 0.517706
BFGS: 8 14:26:24 -173.700426 0.442867
BFGS: 9 14:26:24 -173.733517 0.342306
BFGS: 10 14:26:24 -173.762650 0.350416
BFGS: 11 14:26:25 -173.787530 0.331845
BFGS: 12 14:26:25 -173.807158 0.259981
BFGS: 13 14:26:25 -173.818294 0.119500
BFGS: 14 14:26:25 -173.820438 0.097521
BFGS: 15 14:26:25 -173.821575 0.067153
BFGS: 16 14:26:25 -173.821734 0.059684
BFGS: 17 14:26:25 -173.821934 0.052648
BFGS: 18 14:26:25 -173.822326 0.042232
BFGS: 19 14:26:26 -173.823091 0.065550
BFGS: 20 14:26:26 -173.824099 0.070362
BFGS: 21 14:26:26 -173.824809 0.042593
BFGS: 22 14:26:26 -173.825012 0.011739
BFGS: 23 14:26:26 -173.825032 0.001187
BFGS: 24 14:26:26 -173.825032 0.000193
BFGS: 25 14:26:26 -173.825033 0.000075
BFGS: 26 14:26:26 -173.825033 0.000012
BFGS: 27 14:26:26 -173.825033 0.000001
BFGS: 28 14:26:26 -173.825033 0.000000
BFGS: 29 14:26:26 -173.825033 0.000000
BFGS: 30 14:26:26 -173.825033 0.000000
BFGS: 31 14:26:26 -173.825033 0.000000
Minimization converged after 31 steps.
Maximum force component: 6.090877038844592e-09 eV/Angstrom
Maximum stress component: 1.4305122669243732e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[1.39237370e-52 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 1.83462580e-34 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 4.86135909e-49]
[2.56843170e-01 2.56843170e-01 0.00000000e+00]
[7.43156830e-01 7.43156830e-01 6.56808450e-33]
[7.43156830e-01 2.56843170e-01 5.00000000e-01]
[2.56843170e-01 7.43156830e-01 5.00000000e-01]
[2.49915820e-01 9.17312901e-35 2.50000000e-01]
[7.50084180e-01 1.37596935e-34 2.50000000e-01]
[2.97245814e-35 2.49915820e-01 7.50000000e-01]
[4.88123993e-36 7.50084180e-01 7.50000000e-01]
[7.50084180e-01 5.50387741e-34 7.50000000e-01]
[2.49915820e-01 5.50387741e-34 7.50000000e-01]
[0.00000000e+00 7.50084180e-01 2.50000000e-01]
[6.46209688e-36 2.49915820e-01 2.50000000e-01]
[6.79602021e-02 3.15479845e-01 2.18936150e-33]
[9.32039798e-01 6.84520155e-01 0.00000000e+00]
[6.84520155e-01 6.79602021e-02 5.00000000e-01]
[3.15479845e-01 9.32039798e-01 5.00000000e-01]
[9.32039798e-01 3.15479845e-01 5.00000000e-01]
[6.79602021e-02 6.84520155e-01 5.00000000e-01]
[3.15479845e-01 6.79602021e-02 0.00000000e+00]
[6.84520155e-01 9.32039798e-01 2.46303169e-33]]
cellpar = Cell([[8.398137392961617, -1.9834456894437177e-36, -2.2074917114109806e-32], [2.1588225443652367e-36, 8.398137392961617, 1.397384093725242e-17], [-4.6206942180268935e-33, 9.476380173597714e-18, 5.6299298443686006]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-4.77849708e-09 -4.77849708e-09 -7.95100909e-27]
[ 4.77849708e-09 4.77849708e-09 7.95104379e-27]
[ 4.77849708e-09 -4.77849708e-09 -7.95104379e-27]
[-4.77849708e-09 4.77849708e-09 7.95104379e-27]
[-2.50212673e-09 4.14060142e-31 6.57696385e-42]
[ 2.50212673e-09 -4.14060142e-31 -4.16365458e-31]
[-6.43195908e-46 -2.50212673e-09 -4.16223203e-27]
[ 4.14060142e-31 2.50212673e-09 4.16306476e-27]
[ 2.50212673e-09 -4.14060142e-31 -2.77576972e-31]
[-2.50212673e-09 8.28120283e-31 6.57696454e-42]
[ 6.43195908e-46 2.50212673e-09 4.16278719e-27]
[-8.28120283e-31 -2.50212673e-09 -4.16389750e-27]
[ 5.28774153e-09 6.09087704e-09 1.01350185e-26]
[-5.28774153e-09 -6.09087704e-09 -1.01350185e-26]
[-6.09087704e-09 5.28774153e-09 8.79866412e-27]
[ 6.09087704e-09 -5.28774153e-09 -8.79866412e-27]
[-5.28774153e-09 6.09087704e-09 1.01350185e-26]
[ 5.28774153e-09 -6.09087704e-09 -1.01350185e-26]
[ 6.09087704e-09 5.28774153e-09 8.79798753e-27]
[-6.09087704e-09 -5.28774153e-09 -8.79852533e-27]]
stress = [ 3.82784919e-11 3.82784919e-11 -1.43051227e-10 5.65345251e-26
2.08556864e-33 -7.02368769e-49]
energy per atom = -7.24270968919681
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0