element(s):
['O', 'Si']
AFLOW prototype label:
A2B_oP24_54_acde_f
Parameter names:
['a', 'b/a', 'c/a', 'y2', 'z3', 'z4', 'x5', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.638', '0.55248756', '1.110618', '0.59438243', '0.78748737', '0.96823305', '0.88080147', '0.76845321', '0.1153516']
model name:
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'O', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.59438243 0.25 ]
[0.25 0. 0.78748737]
[0.25 0.5 0.96823305]
[0.88080147 0.76845321 0.1153516 ]]
spacegroup = 54
cell = [[7.638, 0, 0], [0, 4.2199, 0], [0, 0, 8.4829]]
=========================================
Step Time Energy fmax
BFGS: 0 15:47:21 -173.550300 2.9766
BFGS: 1 15:47:21 -174.462808 1.5620
BFGS: 2 15:47:21 -174.799648 0.6724
BFGS: 3 15:47:21 -174.846677 0.6781
BFGS: 4 15:47:21 -174.912227 0.6856
BFGS: 5 15:47:21 -174.959071 0.6682
BFGS: 6 15:47:21 -175.018626 0.6194
BFGS: 7 15:47:21 -175.074311 0.5568
BFGS: 8 15:47:21 -175.125464 0.4876
BFGS: 9 15:47:21 -175.171651 0.4164
BFGS: 10 15:47:21 -175.212860 0.3457
BFGS: 11 15:47:21 -175.249344 0.3608
BFGS: 12 15:47:21 -175.280995 0.3783
BFGS: 13 15:47:21 -175.307883 0.3649
BFGS: 14 15:47:21 -175.329762 0.3201
BFGS: 15 15:47:21 -175.346164 0.2365
BFGS: 16 15:47:21 -175.354591 0.1231
BFGS: 17 15:47:21 -175.357097 0.1144
BFGS: 18 15:47:21 -175.359171 0.0858
BFGS: 19 15:47:21 -175.359628 0.0734
BFGS: 20 15:47:21 -175.360038 0.0773
BFGS: 21 15:47:21 -175.360630 0.0774
BFGS: 22 15:47:22 -175.361726 0.0702
BFGS: 23 15:47:22 -175.363548 0.0942
BFGS: 24 15:47:22 -175.366151 0.1083
BFGS: 25 15:47:22 -175.368850 0.0853
BFGS: 26 15:47:22 -175.370384 0.0362
BFGS: 27 15:47:22 -175.370782 0.0167
BFGS: 28 15:47:22 -175.370833 0.0196
BFGS: 29 15:47:22 -175.370848 0.0205
BFGS: 30 15:47:22 -175.370872 0.0212
BFGS: 31 15:47:22 -175.370909 0.0211
BFGS: 32 15:47:22 -175.370991 0.0210
BFGS: 33 15:47:22 -175.371136 0.0290
BFGS: 34 15:47:22 -175.371325 0.0280
BFGS: 35 15:47:22 -175.371452 0.0150
BFGS: 36 15:47:22 -175.371486 0.0033
BFGS: 37 15:47:22 -175.371489 0.0004
BFGS: 38 15:47:22 -175.371489 0.0001
BFGS: 39 15:47:22 -175.371489 0.0000
BFGS: 40 15:47:22 -175.371489 0.0000
BFGS: 41 15:47:22 -175.371489 0.0000
BFGS: 42 15:47:22 -175.371489 0.0000
BFGS: 43 15:47:22 -175.371489 0.0000
BFGS: 44 15:47:22 -175.371489 0.0000
Minimization converged after 44 steps.
Maximum force component: 6.477538550681006e-09 eV/Angstrom
Maximum stress component: 1.700709044998468e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[4.73094557e-33 6.30499055e-01 2.50000000e-01]
[5.00000000e-01 3.69500945e-01 2.50000000e-01]
[0.00000000e+00 3.69500945e-01 7.50000000e-01]
[5.00000000e-01 6.30499055e-01 7.50000000e-01]
[2.50000000e-01 0.00000000e+00 8.04690486e-01]
[7.50000000e-01 0.00000000e+00 6.95309514e-01]
[7.50000000e-01 2.63083324e-35 1.95309514e-01]
[2.50000000e-01 0.00000000e+00 3.04690486e-01]
[2.50000000e-01 5.00000000e-01 9.53806507e-01]
[7.50000000e-01 5.00000000e-01 5.46193493e-01]
[7.50000000e-01 5.00000000e-01 4.61934926e-02]
[2.50000000e-01 5.00000000e-01 4.53806507e-01]
[8.81116684e-01 7.68247466e-01 1.16065631e-01]
[6.18883316e-01 2.31752534e-01 1.16065631e-01]
[1.18883316e-01 7.68247466e-01 3.83934369e-01]
[3.81116684e-01 2.31752534e-01 3.83934369e-01]
[1.18883316e-01 2.31752534e-01 8.83934369e-01]
[3.81116684e-01 7.68247466e-01 8.83934369e-01]
[8.81116684e-01 2.31752534e-01 6.16065631e-01]
[6.18883316e-01 7.68247466e-01 6.16065631e-01]]
cellpar = Cell([[7.764804206383177, -6.412360271078342e-36, 0.0], [-1.4950825137461251e-35, 4.351835855351662, 0.0], [0.0, 0.0, 8.669965194760865]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.53133762e-30 -2.64392909e-09 -8.54924574e-31]
[-9.08327493e-45 2.64392909e-09 -1.70984915e-30]
[ 1.53133762e-30 2.64392909e-09 8.54924574e-31]
[ 9.08327493e-45 -2.64392909e-09 8.54924574e-31]
[ 3.82834405e-31 -9.65529330e-31 1.43901252e-10]
[ 9.57086012e-31 4.29124147e-31 -1.43901252e-10]
[-7.65668809e-31 8.58248293e-31 -1.43901252e-10]
[-7.65668809e-31 -8.58248293e-31 1.43901252e-10]
[-3.82834405e-31 3.16153771e-67 2.82034928e-09]
[-3.82834405e-31 1.07281037e-31 -2.82034928e-09]
[ 3.82834405e-31 -3.16153771e-67 -2.82034928e-09]
[ 3.82834405e-31 -3.16153771e-67 2.82034928e-09]
[ 5.53381090e-09 2.25995096e-10 6.47753855e-09]
[-5.53381090e-09 -2.25995096e-10 6.47753855e-09]
[-5.53381090e-09 2.25995096e-10 -6.47753855e-09]
[ 5.53381090e-09 -2.25995096e-10 -6.47753855e-09]
[-5.53381090e-09 -2.25995096e-10 -6.47753855e-09]
[ 5.53381090e-09 2.25995096e-10 -6.47753855e-09]
[ 5.53381090e-09 -2.25995096e-10 6.47753855e-09]
[-5.53381090e-09 2.25995096e-10 6.47753855e-09]]
stress = [-1.25407651e-11 8.05444732e-11 1.70070904e-10 0.00000000e+00
0.00000000e+00 -5.83629757e-33]
energy per atom = -7.307145379761472
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0