element(s):
['O', 'Si']
AFLOW prototype label:
A2B_cP24_198_ab_2a
Parameter names:
['a', 'x1', 'x2', 'x3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.2413', '0.1469944', '0.27586633', '0.018237281', '0.6395963', '0.65590675', '0.054502155']
model name:
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O', 'Si', 'Si']
representative atom coordinates =  [[0.1469944  0.1469944  0.1469944 ]
 [0.6395963  0.65590675 0.05450215]
 [0.27586633 0.27586633 0.27586633]
 [0.01823728 0.01823728 0.01823728]]
spacegroup =  198
cell =  [[7.2413, 0, 0], [0, 7.2413, 0], [0, 0, 7.2413]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:04:14     -182.400643        0.7023
BFGS:    1 15:04:14     -182.474047        0.4928
BFGS:    2 15:04:15     -182.539607        0.3586
BFGS:    3 15:04:15     -182.550956        0.3183
BFGS:    4 15:04:15     -182.565937        0.2579
BFGS:    5 15:04:15     -182.580251        0.2780
BFGS:    6 15:04:15     -182.609080        0.3806
BFGS:    7 15:04:15     -182.637416        0.3800
BFGS:    8 15:04:15     -182.665280        0.3985
BFGS:    9 15:04:15     -182.691727        0.3749
BFGS:   10 15:04:15     -182.716415        0.3143
BFGS:   11 15:04:15     -182.741626        0.2519
BFGS:   12 15:04:15     -182.768697        0.3840
BFGS:   13 15:04:15     -182.798196        0.4727
BFGS:   14 15:04:15     -182.830252        0.5015
BFGS:   15 15:04:15     -182.864097        0.4434
BFGS:   16 15:04:15     -182.892069        0.2262
BFGS:   17 15:04:15     -182.900016        0.0997
BFGS:   18 15:04:15     -182.903298        0.0490
BFGS:   19 15:04:15     -182.903997        0.0622
BFGS:   20 15:04:15     -182.904807        0.0475
BFGS:   21 15:04:15     -182.905080        0.0197
BFGS:   22 15:04:15     -182.905134        0.0044
BFGS:   23 15:04:15     -182.905136        0.0005
BFGS:   24 15:04:15     -182.905136        0.0001
BFGS:   25 15:04:15     -182.905136        0.0000
BFGS:   26 15:04:15     -182.905136        0.0000
BFGS:   27 15:04:15     -182.905136        0.0000
BFGS:   28 15:04:15     -182.905136        0.0000
BFGS:   29 15:04:15     -182.905136        0.0000
Minimization converged after 29 steps.
Maximum force component: 1.2825883700014658e-09 eV/Angstrom
Maximum stress component: 3.4730184578698476e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.15546015 0.15546015 0.15546015]
 [0.34453985 0.84453985 0.65546015]
 [0.84453985 0.65546015 0.34453985]
 [0.65546015 0.34453985 0.84453985]
 [0.63739314 0.66401476 0.03674706]
 [0.86260686 0.33598524 0.53674706]
 [0.36260686 0.16401476 0.46325294]
 [0.13739314 0.83598524 0.96325294]
 [0.03674706 0.63739314 0.66401476]
 [0.53674706 0.86260686 0.33598524]
 [0.46325294 0.36260686 0.16401476]
 [0.96325294 0.13739314 0.83598524]
 [0.66401476 0.03674706 0.63739314]
 [0.33598524 0.53674706 0.86260686]
 [0.16401476 0.46325294 0.36260686]
 [0.83598524 0.96325294 0.13739314]
 [0.28737897 0.28737897 0.28737897]
 [0.21262103 0.71262103 0.78737897]
 [0.71262103 0.78737897 0.21262103]
 [0.78737897 0.21262103 0.71262103]
 [0.02397368 0.02397368 0.02397368]
 [0.47602632 0.97602632 0.52397368]
 [0.97602632 0.52397368 0.47602632]
 [0.52397368 0.47602632 0.97602632]]
cellpar =  Cell([7.060669821449693, 7.060669821449693, 7.060669821449693])
forces =  [[-1.28258837e-09 -1.28258837e-09 -1.28258837e-09]
 [ 1.28258837e-09  1.28258837e-09 -1.28258837e-09]
 [ 1.28258837e-09 -1.28258837e-09  1.28258837e-09]
 [-1.28258837e-09  1.28258837e-09  1.28258837e-09]
 [ 8.61847117e-10  9.29878219e-10  6.76783021e-10]
 [-8.61847117e-10 -9.29878219e-10  6.76783021e-10]
 [-8.61847117e-10  9.29878219e-10 -6.76783021e-10]
 [ 8.61847117e-10 -9.29878219e-10 -6.76783021e-10]
 [ 6.76783021e-10  8.61847117e-10  9.29878219e-10]
 [ 6.76783021e-10 -8.61847117e-10 -9.29878219e-10]
 [-6.76783021e-10 -8.61847117e-10  9.29878219e-10]
 [-6.76783021e-10  8.61847117e-10 -9.29878219e-10]
 [ 9.29878219e-10  6.76783021e-10  8.61847117e-10]
 [-9.29878219e-10  6.76783021e-10 -8.61847117e-10]
 [ 9.29878219e-10 -6.76783021e-10 -8.61847117e-10]
 [-9.29878219e-10 -6.76783021e-10  8.61847117e-10]
 [ 1.18600125e-09  1.18600125e-09  1.18600125e-09]
 [-1.18600125e-09 -1.18600125e-09  1.18600125e-09]
 [-1.18600125e-09  1.18600125e-09 -1.18600125e-09]
 [ 1.18600125e-09 -1.18600125e-09 -1.18600125e-09]
 [ 5.42059992e-10  5.42059992e-10  5.42059992e-10]
 [-5.42059992e-10 -5.42059992e-10  5.42059992e-10]
 [-5.42059992e-10  5.42059992e-10 -5.42059992e-10]
 [ 5.42059992e-10 -5.42059992e-10 -5.42059992e-10]]
stress =  [3.47301846e-12 3.47301846e-12 3.47301846e-12 0.00000000e+00
 0.00000000e+00 0.00000000e+00]
energy per atom =  -7.621047343110615
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0