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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 19:39:51     -107.946775        0.6599
BFGS:    1 19:39:51     -107.967822        0.6803
BFGS:    2 19:39:51     -108.036212        0.6304
BFGS:    3 19:39:51     -108.083453        0.6545
BFGS:    4 19:39:51     -108.127865        0.6891
BFGS:    5 19:39:51     -108.172525        0.5923
BFGS:    6 19:39:51     -108.216348        0.5062
BFGS:    7 19:39:51     -108.257678        0.4536
BFGS:    8 19:39:51     -108.293040        0.6762
BFGS:    9 19:39:51     -108.313480        0.6859
BFGS:   10 19:39:51     -108.330975        0.5229
BFGS:   11 19:39:51     -108.342610        0.3227
BFGS:   12 19:39:51     -108.352901        0.3221
BFGS:   13 19:39:51     -108.370354        0.3689
BFGS:   14 19:39:51     -108.390300        0.4612
BFGS:   15 19:39:51     -108.407039        0.4014
BFGS:   16 19:39:51     -108.418193        0.2434
BFGS:   17 19:39:51     -108.421517        0.0486
BFGS:   18 19:39:51     -108.421658        0.0125
BFGS:   19 19:39:51     -108.421675        0.0005
BFGS:   20 19:39:51     -108.421675        0.0002
BFGS:   21 19:39:51     -108.421675        0.0000
BFGS:   22 19:39:51     -108.421675        0.0000
BFGS:   23 19:39:51     -108.421675        0.0000
BFGS:   24 19:39:51     -108.421675        0.0000
Minimization converged after 24 steps.
Maximum force component: 1.2326862169897983e-09 eV/Angstrom
Maximum stress component: 4.747697181661534e-11 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]
 [3.87770660e-01 3.33333344e-09 0.00000000e+00]
 [9.99999997e-01 3.87770667e-01 2.68496154e-32]
 [6.12229333e-01 6.12229340e-01 2.53539045e-33]
 [6.12229333e-01 3.33333344e-09 5.00000000e-01]
 [9.99999997e-01 6.12229340e-01 5.00000000e-01]
 [3.87770660e-01 3.87770667e-01 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 4.37657447e-01]
 [6.66666663e-01 3.33333337e-01 9.37657447e-01]
 [6.66666663e-01 3.33333337e-01 5.62342553e-01]
 [3.33333330e-01 6.66666670e-01 6.23425532e-02]]
cellpar =  Cell([[4.882032288225235, 8.124031618728358e-18, 6.051557949675167e-37], [-2.4410161441126177, 4.227963983698926, -3.016773956287674e-37], [9.175478024310227e-37, -2.6423368799834085e-36, 8.535404629032742]])
forces =  [[-7.23817590e-67  2.08443626e-66 -6.73324702e-30]
 [-8.02342585e-32  6.94849062e-32  6.17214310e-30]
 [-2.66384098e-10 -4.43281139e-28 -5.61103919e-31]
 [ 1.33192049e-10 -2.30695396e-10  1.64607803e-47]
 [ 1.33192049e-10  2.30695396e-10 -1.40275980e-30]
 [ 2.66384098e-10  4.42169380e-28 -1.12220784e-30]
 [-1.33192049e-10  2.30695396e-10 -1.64607803e-47]
 [-1.33192049e-10 -2.30695396e-10  2.24441567e-30]
 [ 1.60468517e-30 -5.55879249e-31 -1.23268622e-09]
 [-1.60468517e-31  2.77939625e-31 -1.23268622e-09]
 [-1.12327962e-30  1.94557737e-30  1.23268622e-09]
 [ 3.20937034e-31 -5.55879249e-31  1.23268622e-09]]
stress =  [-2.89404771e-11 -2.89404771e-11 -4.74769718e-11 -1.36623390e-33
 -2.36638653e-33 -2.71820300e-28]
energy per atom =  -9.035139581756455
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0