element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP12_182_cg_f
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.1119', '1.6888046', '0.43713398', '0.4208352']
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 =  [[0.33333333 0.66666667 0.25      ]
 [0.4208352  0.         0.        ]
 [0.33333333 0.66666667 0.43713398]]
spacegroup =  182
cell =  [[5.1119, 0, 0], [-2.55595, 4.4270352616057, 0], [0, 0, 8.633]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:29:31      -91.187501         0.437298
BFGS:    1 17:29:31      -91.205187         0.415632
BFGS:    2 17:29:31      -91.223984         0.366813
BFGS:    3 17:29:31      -91.230411         0.294983
BFGS:    4 17:29:32      -91.236634         0.158462
BFGS:    5 17:29:32      -91.238226         0.111944
BFGS:    6 17:29:32      -91.240571         0.134610
BFGS:    7 17:29:32      -91.243937         0.200997
BFGS:    8 17:29:32      -91.247173         0.161577
BFGS:    9 17:29:32      -91.248464         0.057875
BFGS:   10 17:29:32      -91.248732         0.043760
BFGS:   11 17:29:32      -91.248853         0.036314
BFGS:   12 17:29:32      -91.249190         0.062177
BFGS:   13 17:29:32      -91.249797         0.095573
BFGS:   14 17:29:32      -91.250691         0.103636
BFGS:   15 17:29:32      -91.251339         0.062768
BFGS:   16 17:29:32      -91.251528         0.015533
BFGS:   17 17:29:32      -91.251546         0.000855
BFGS:   18 17:29:32      -91.251546         0.000112
BFGS:   19 17:29:32      -91.251546         0.000008
BFGS:   20 17:29:33      -91.251546         0.000000
BFGS:   21 17:29:33      -91.251546         0.000000
Minimization converged after 21 steps.
Maximum force component: 1.7408490311964657e-09 eV/Angstrom
Maximum stress component: 2.0327995165383525e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [4.17154303e-01 3.33333344e-09 0.00000000e+00]
 [9.99999997e-01 4.17154310e-01 1.76852445e-32]
 [5.82845690e-01 5.82845697e-01 0.00000000e+00]
 [5.82845690e-01 3.33333344e-09 5.00000000e-01]
 [9.99999997e-01 5.82845697e-01 5.00000000e-01]
 [4.17154303e-01 4.17154310e-01 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 4.38220505e-01]
 [6.66666663e-01 3.33333337e-01 9.38220505e-01]
 [6.66666663e-01 3.33333337e-01 5.61779495e-01]
 [3.33333330e-01 6.66666670e-01 6.17794951e-02]]
cellpar =  Cell([[5.063571735333896, 1.43536305749922e-18, -4.0727066069302366e-38], [-2.531785867666948, 4.385181756684005, 5.522683032958021e-38], [7.993351249055596e-37, -6.606236356762965e-37, 8.560068299581337]])
forces =  [[-8.32177871e-32  7.20687177e-32  1.24229755e-69]
 [ 3.12066702e-32  9.00858971e-32  2.25090108e-30]
 [-1.74084903e-09 -4.94052404e-28 -1.75851647e-31]
 [ 8.70424516e-10 -1.50761949e-09 -2.81362634e-31]
 [ 8.70424516e-10  1.50761949e-09 -2.81362634e-31]
 [ 1.74084903e-09  4.94628954e-28 -2.81362634e-31]
 [-8.70424516e-10  1.50761949e-09  1.40681317e-31]
 [-8.70424516e-10 -1.50761949e-09 -4.98499910e-48]
 [ 9.98613446e-31 -5.76549742e-31 -1.60445673e-09]
 [-3.32871149e-30  1.15309948e-30 -1.60445673e-09]
 [-1.99722689e-30  1.15309948e-30  1.60445673e-09]
 [ 1.49792017e-30 -1.44137435e-30  1.60445673e-09]]
stress =  [-1.35335991e-10 -1.35335991e-10 -2.03279952e-10  4.80561584e-46
  1.80532275e-46  3.92673701e-26]
energy per atom =  -7.604295530352559
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0