element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP18_179_ab_b
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.3595', '0.95899178', '0.31606908', '0.61199005', '0.23298748']
model name:
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O', 'Si']
representative atom coordinates =  [[0.31606908 0.         0.        ]
 [0.61199005 0.2239801  0.75      ]
 [0.23298748 0.46597496 0.75      ]]
spacegroup =  179
cell =  [[7.3595, 0, 0], [-3.67975, 6.3735139591516, 0], [0, 0, 7.0577]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:31:02     -137.061433         0.488535
BFGS:    1 17:31:02     -137.083859         0.308496
BFGS:    2 17:31:02     -137.106501         0.245493
BFGS:    3 17:31:03     -137.115871         0.189327
BFGS:    4 17:31:03     -137.120869         0.125855
BFGS:    5 17:31:03     -137.122559         0.114823
BFGS:    6 17:31:03     -137.124716         0.104026
BFGS:    7 17:31:03     -137.126477         0.097186
BFGS:    8 17:31:03     -137.127590         0.050304
BFGS:    9 17:31:03     -137.128139         0.050245
BFGS:   10 17:31:03     -137.128646         0.045422
BFGS:   11 17:31:04     -137.129108         0.051081
BFGS:   12 17:31:04     -137.129341         0.034402
BFGS:   13 17:31:04     -137.129410         0.036012
BFGS:   14 17:31:04     -137.129452         0.036227
BFGS:   15 17:31:04     -137.129545         0.034841
BFGS:   16 17:31:04     -137.129721         0.044699
BFGS:   17 17:31:04     -137.129975         0.050149
BFGS:   18 17:31:04     -137.130164         0.031198
BFGS:   19 17:31:05     -137.130221         0.008245
BFGS:   20 17:31:05     -137.130226         0.000531
BFGS:   21 17:31:05     -137.130226         0.000049
BFGS:   22 17:31:05     -137.130226         0.000005
BFGS:   23 17:31:05     -137.130226         0.000000
BFGS:   24 17:31:05     -137.130226         0.000000
Minimization converged after 24 steps.
Maximum force component: 5.2097695140669195e-09 eV/Angstrom
Maximum stress component: 7.291561136765487e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[3.19633880e-01 4.06713280e-33 6.86284186e-33]
 [1.00000000e+00 3.19633880e-01 6.66666667e-01]
 [6.80366120e-01 6.80366120e-01 3.33333333e-01]
 [6.80366120e-01 3.27327012e-33 5.00000000e-01]
 [1.00000000e+00 6.80366120e-01 1.66666667e-01]
 [3.19633880e-01 3.19633880e-01 8.33333333e-01]
 [6.12949494e-01 2.25898988e-01 7.50000000e-01]
 [7.74101012e-01 3.87050506e-01 4.16666667e-01]
 [6.12949494e-01 3.87050506e-01 8.33333333e-02]
 [3.87050506e-01 7.74101012e-01 2.50000000e-01]
 [2.25898988e-01 6.12949494e-01 9.16666667e-01]
 [3.87050506e-01 6.12949494e-01 5.83333333e-01]
 [2.33424141e-01 4.66848281e-01 7.50000000e-01]
 [5.33151719e-01 7.66575859e-01 4.16666667e-01]
 [2.33424141e-01 7.66575859e-01 8.33333333e-02]
 [7.66575859e-01 5.33151719e-01 2.50000000e-01]
 [4.66848281e-01 2.33424141e-01 9.16666667e-01]
 [7.66575859e-01 2.33424141e-01 5.83333333e-01]]
cellpar =  Cell([[7.320166927011666, -4.821343879195513e-19, -2.3082210207977706e-38], [-3.660083463505833, 6.339450518734767, -1.4043016469417426e-38], [-1.817176106922732e-36, 2.3223887279793863e-36, 7.057798476008122]])
forces =  [[ 5.20976951e-09 -3.44802468e-28 -4.05972386e-31]
 [-2.60488476e-09  4.51179275e-09 -9.27936882e-31]
 [-2.60488476e-09 -4.51179275e-09  2.64220579e-47]
 [-5.20976951e-09  3.44802468e-28  4.63968441e-31]
 [ 2.60488476e-09 -4.51179275e-09  9.99442770e-48]
 [ 2.60488476e-09  4.51179275e-09 -2.64220579e-47]
 [ 6.69420257e-26 -1.39798584e-09 -9.27936882e-31]
 [ 1.21069125e-09  6.98992920e-10  9.27936882e-31]
 [-1.21069125e-09  6.98992920e-10 -1.85587376e-30]
 [ 2.34464067e-25  1.39798584e-09 -7.53948717e-31]
 [-1.21069125e-09 -6.98992920e-10  6.63852048e-48]
 [ 1.21069125e-09 -6.98992920e-10 -9.27936882e-31]
 [ 6.85237668e-26  2.09881248e-09 -9.27936882e-31]
 [-1.81762492e-09 -1.04940624e-09 -4.63968441e-31]
 [ 1.81762492e-09 -1.04940624e-09  1.85587376e-30]
 [ 1.20698113e-25 -2.09881248e-09  9.27936882e-31]
 [ 1.81762492e-09  1.04940624e-09 -4.63968441e-31]
 [-1.81762492e-09  1.04940624e-09  1.49631049e-48]]
stress =  [ 5.89789535e-11  5.89789535e-11  7.29156114e-11 -1.76311063e-32
  3.07615908e-47 -7.14444421e-27]
energy per atom =  -7.618345896935306
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0