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 17:11:20     -160.563127         0.424956
BFGS:    1 17:11:20     -160.577581         0.385647
BFGS:    2 17:11:20     -160.602725         0.296176
BFGS:    3 17:11:20     -160.614268         0.210804
BFGS:    4 17:11:20     -160.623800         0.194775
BFGS:    5 17:11:20     -160.629704         0.156351
BFGS:    6 17:11:20     -160.637489         0.202050
BFGS:    7 17:11:21     -160.642299         0.148799
BFGS:    8 17:11:21     -160.643989         0.054680
BFGS:    9 17:11:21     -160.644426         0.047082
BFGS:   10 17:11:21     -160.644761         0.035628
BFGS:   11 17:11:21     -160.645036         0.034671
BFGS:   12 17:11:21     -160.645138         0.018995
BFGS:   13 17:11:21     -160.645157         0.016254
BFGS:   14 17:11:22     -160.645166         0.014826
BFGS:   15 17:11:22     -160.645189         0.013762
BFGS:   16 17:11:22     -160.645235         0.023614
BFGS:   17 17:11:22     -160.645318         0.030558
BFGS:   18 17:11:22     -160.645404         0.024803
BFGS:   19 17:11:22     -160.645445         0.009698
BFGS:   20 17:11:22     -160.645452         0.001325
BFGS:   21 17:11:23     -160.645452         0.000057
BFGS:   22 17:11:23     -160.645452         0.000011
BFGS:   23 17:11:23     -160.645452         0.000000
BFGS:   24 17:11:23     -160.645452         0.000000
Minimization converged after 24 steps.
Maximum force component: 3.419727993524064e-09 eV/Angstrom
Maximum stress component: 1.9699186419367671e-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 0.00000000e+00 0.00000000e+00]
 [1.00000000e+00 3.16726847e-01 6.66666667e-01]
 [6.83273153e-01 6.83273153e-01 3.33333333e-01]
 [6.83273153e-01 1.33770376e-33 5.00000000e-01]
 [1.00000000e+00 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([[7.314806690096379, -6.2576638223738456e-18, -2.8606702564855446e-40], [-3.6574033450481895, 6.3348084173958314, -1.0260905170866162e-37], [-3.373325864265013e-37, -1.0533783787939691e-38, 7.001686847298198]])
forces =  [[ 3.88271014e-10 -3.32157715e-28 -1.51844797e-50]
 [-1.94135507e-10  3.36252561e-10 -1.09316441e-30]
 [-1.94135507e-10 -3.36252561e-10 -2.30139876e-31]
 [-3.88271014e-10  3.31324835e-28 -5.75349690e-31]
 [ 1.94135507e-10 -3.36252561e-10 -2.30139876e-31]
 [ 1.94135507e-10  3.36252561e-10 -1.15069938e-31]
 [ 7.62615968e-26  1.82613109e-09 -2.76167851e-30]
 [-1.58147592e-09 -9.13065545e-10 -2.76167851e-30]
 [ 1.58147592e-09 -9.13065545e-10  1.84111901e-30]
 [ 1.30533556e-25 -1.82613109e-09  9.20559504e-31]
 [ 1.58147592e-09  9.13065545e-10 -1.48719866e-47]
 [-1.58147592e-09  9.13065545e-10  1.84111901e-30]
 [-6.03444219e-26  3.41972799e-09 -4.60279752e-31]
 [-2.96157132e-09 -1.70986400e-09  2.78502179e-47]
 [ 2.96157132e-09 -1.70986400e-09  2.76185760e-47]
 [ 6.03444219e-26 -3.41972799e-09 -8.05489566e-31]
 [ 2.96157132e-09  1.70986400e-09 -2.78502179e-47]
 [-2.96157132e-09  1.70986400e-09 -2.76185760e-47]]
stress =  [ 4.38789114e-11  4.38789114e-11  1.96991864e-10  3.50449240e-48
  2.20599063e-48 -1.26754374e-27]
energy per atom =  -8.924747331693306
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0