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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 17:31:03     -160.563127         0.424956
BFGS:    1 17:31:03     -160.577581         0.385647
BFGS:    2 17:31:03     -160.602725         0.296176
BFGS:    3 17:31:03     -160.614268         0.210804
BFGS:    4 17:31:03     -160.623800         0.194775
BFGS:    5 17:31:04     -160.629704         0.156351
BFGS:    6 17:31:04     -160.637489         0.202050
BFGS:    7 17:31:04     -160.642299         0.148799
BFGS:    8 17:31:05     -160.643989         0.054680
BFGS:    9 17:31:05     -160.644426         0.047082
BFGS:   10 17:31:05     -160.644761         0.035628
BFGS:   11 17:31:05     -160.645036         0.034671
BFGS:   12 17:31:05     -160.645138         0.018995
BFGS:   13 17:31:06     -160.645157         0.016254
BFGS:   14 17:31:06     -160.645166         0.014826
BFGS:   15 17:31:06     -160.645189         0.013762
BFGS:   16 17:31:06     -160.645235         0.023614
BFGS:   17 17:31:06     -160.645318         0.030558
BFGS:   18 17:31:06     -160.645404         0.024803
BFGS:   19 17:31:06     -160.645445         0.009698
BFGS:   20 17:31:06     -160.645452         0.001325
BFGS:   21 17:31:06     -160.645452         0.000057
BFGS:   22 17:31:06     -160.645452         0.000011
BFGS:   23 17:31:07     -160.645452         0.000000
BFGS:   24 17:31:07     -160.645452         0.000000
Minimization converged after 24 steps.
Maximum force component: 3.4196683969296064e-09 eV/Angstrom
Maximum stress component: 1.9699246739446276e-10 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 =  [[3.16726847e-01 2.73621053e-34 0.00000000e+00]
 [1.00000000e+00 3.16726847e-01 6.66666667e-01]
 [6.83273153e-01 6.83273153e-01 3.33333333e-01]
 [6.83273153e-01 5.59421656e-33 5.00000000e-01]
 [1.21421995e-16 6.83273153e-01 1.66666667e-01]
 [3.16726847e-01 3.16726847e-01 8.33333333e-01]
 [6.11487282e-01 2.22974565e-01 7.50000000e-01]
 [7.77025435e-01 3.88512718e-01 4.16666667e-01]
 [6.11487282e-01 3.88512718e-01 8.33333333e-02]
 [3.88512718e-01 7.77025435e-01 2.50000000e-01]
 [2.22974565e-01 6.11487282e-01 9.16666667e-01]
 [3.88512718e-01 6.11487282e-01 5.83333333e-01]
 [2.32802860e-01 4.65605719e-01 7.50000000e-01]
 [5.34394281e-01 7.67197140e-01 4.16666667e-01]
 [2.32802860e-01 7.67197140e-01 8.33333333e-02]
 [7.67197140e-01 5.34394281e-01 2.50000000e-01]
 [4.65605719e-01 2.32802860e-01 9.16666667e-01]
 [7.67197140e-01 2.32802860e-01 5.83333333e-01]]
cellpar =  Cell([[7.314806690096384, -2.9815399821374994e-18, -1.336704999135089e-37], [-3.657403345048192, 6.334808417395836, 1.6342976419484292e-37], [8.74179386355001e-37, -2.3584053555528336e-36, 7.001686847298197]])
forces =  [[ 3.88282720e-10 -1.58265352e-28  9.20559504e-31]
 [-1.94141360e-10  3.36262699e-10  4.60279752e-31]
 [-1.94141360e-10 -3.36262699e-10  5.17814721e-31]
 [-3.88282720e-10  1.58265352e-28  9.20559504e-31]
 [ 1.94141360e-10 -3.36262699e-10  4.60279752e-31]
 [ 1.94141360e-10  3.36262699e-10  1.57967374e-48]
 [ 1.96108088e-27  1.82613518e-09  2.22948005e-30]
 [-1.58147946e-09 -9.13067591e-10  1.49772456e-47]
 [ 1.58147946e-09 -9.13067591e-10  9.20559504e-31]
 [-2.08756234e-25 -1.82613518e-09  9.20559504e-31]
 [ 1.58147946e-09  9.13067591e-10 -4.60279752e-31]
 [-1.58147946e-09  9.13067591e-10 -1.84111901e-30]
 [ 2.94243570e-25  3.41966840e-09 -9.66407682e-32]
 [-2.96151970e-09 -1.70983420e-09  2.80467810e-47]
 [ 2.96151970e-09 -1.70983420e-09  1.84111901e-30]
 [ 1.19346737e-25 -3.41966840e-09  9.20559504e-31]
 [ 2.96151970e-09  1.70983420e-09 -2.80467810e-47]
 [-2.96151970e-09  1.70983420e-09 -1.84111901e-30]]
stress =  [ 4.38809772e-11  4.38809772e-11  1.96992467e-10  2.96423762e-33
 -5.13421017e-33 -1.28586140e-26]
energy per atom =  -8.924747331693307
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0