element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tI48_98_2cef_g
Parameter names:
['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8086', '3.9063285', '0.55799706', '0.81446766', '0.22553953', '0.73478507', '0.25137136', '0.87305647', '0.56156261']
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. 0.55799706]
[0. 0. 0.81446766]
[0.77446047 0.22553953 0. ]
[0.73478507 0.25 0.125 ]
[0.75137136 0.37305647 0.06156261]]
spacegroup = 98
cell = [[5.8086, 0, 0], [0, 5.8086, 0], [0, 0, 22.6903]]
=========================================
Step Time Energy fmax
BFGS: 0 17:12:32 -350.254945 1.717373
BFGS: 1 17:12:32 -350.643720 0.821934
BFGS: 2 17:12:32 -350.761844 0.357747
BFGS: 3 17:12:32 -350.810481 0.339137
BFGS: 4 17:12:33 -350.907583 0.367226
BFGS: 5 17:12:33 -350.933790 0.333686
BFGS: 6 17:12:33 -350.947470 0.293810
BFGS: 7 17:12:34 -350.961877 0.248958
BFGS: 8 17:12:34 -350.979323 0.224851
BFGS: 9 17:12:34 -350.992800 0.189996
BFGS: 10 17:12:35 -351.000679 0.167690
BFGS: 11 17:12:35 -351.006847 0.165539
BFGS: 12 17:12:36 -351.016717 0.149561
BFGS: 13 17:12:36 -351.031046 0.191451
BFGS: 14 17:12:36 -351.043680 0.165533
BFGS: 15 17:12:36 -351.053060 0.072715
BFGS: 16 17:12:37 -351.054844 0.057588
BFGS: 17 17:12:37 -351.055208 0.057847
BFGS: 18 17:12:37 -351.055346 0.055283
BFGS: 19 17:12:38 -351.055606 0.050750
BFGS: 20 17:12:38 -351.056075 0.044769
BFGS: 21 17:12:38 -351.057088 0.047367
BFGS: 22 17:12:39 -351.058953 0.064809
BFGS: 23 17:12:40 -351.061640 0.073184
BFGS: 24 17:12:40 -351.063954 0.053661
BFGS: 25 17:12:40 -351.064937 0.021807
BFGS: 26 17:12:41 -351.065143 0.013574
BFGS: 27 17:12:41 -351.065181 0.007056
BFGS: 28 17:12:41 -351.065190 0.001851
BFGS: 29 17:12:42 -351.065192 0.000259
BFGS: 30 17:12:42 -351.065192 0.000047
BFGS: 31 17:12:43 -351.065192 0.000011
BFGS: 32 17:12:43 -351.065192 0.000002
BFGS: 33 17:12:43 -351.065192 0.000000
BFGS: 34 17:12:43 -351.065192 0.000000
BFGS: 35 17:12:44 -351.065192 0.000000
Minimization converged after 35 steps.
Maximum force component: 5.873233282095019e-09 eV/Angstrom
Maximum stress component: 1.837079652737776e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[1.48806704e-32 9.46864166e-33 5.61382210e-01]
[5.00000000e-01 5.00000000e-01 6.13822096e-02]
[4.91461393e-33 5.00000000e-01 8.11382210e-01]
[5.00000000e-01 8.94260601e-33 3.11382210e-01]
[5.00000000e-01 0.00000000e+00 1.88617790e-01]
[2.29184694e-32 5.00000000e-01 6.88617790e-01]
[5.00000000e-01 5.00000000e-01 9.38617790e-01]
[0.00000000e+00 2.65648002e-32 4.38617790e-01]
[2.91080066e-33 3.20881745e-32 8.12520892e-01]
[5.00000000e-01 5.00000000e-01 3.12520892e-01]
[0.00000000e+00 5.00000000e-01 6.25208923e-02]
[5.00000000e-01 5.26035648e-33 5.62520892e-01]
[5.00000000e-01 4.94473509e-32 9.37479108e-01]
[1.18165619e-32 5.00000000e-01 4.37479108e-01]
[5.00000000e-01 5.00000000e-01 6.87479108e-01]
[0.00000000e+00 4.20828518e-33 1.87479108e-01]
[7.60593406e-01 2.39406594e-01 0.00000000e+00]
[7.39406594e-01 2.60593406e-01 5.00000000e-01]
[7.60593406e-01 2.60593406e-01 2.50000000e-01]
[7.39406594e-01 2.39406594e-01 7.50000000e-01]
[2.60593406e-01 7.39406594e-01 5.00000000e-01]
[2.39406594e-01 7.60593406e-01 0.00000000e+00]
[2.60593406e-01 7.60593406e-01 7.50000000e-01]
[2.39406594e-01 7.39406594e-01 2.50000000e-01]
[7.48580980e-01 2.50000000e-01 1.25000000e-01]
[7.51419020e-01 2.50000000e-01 6.25000000e-01]
[7.50000000e-01 2.48580980e-01 3.75000000e-01]
[7.50000000e-01 2.51419020e-01 8.75000000e-01]
[2.48580980e-01 7.50000000e-01 6.25000000e-01]
[2.51419020e-01 7.50000000e-01 1.25000000e-01]
[2.50000000e-01 7.48580980e-01 8.75000000e-01]
[2.50000000e-01 7.51419020e-01 3.75000000e-01]
[7.52777835e-01 3.73703945e-01 6.20688367e-02]
[7.47222165e-01 1.26296055e-01 5.62068837e-01]
[6.26296055e-01 2.52777835e-01 3.12068837e-01]
[8.73703945e-01 2.47222165e-01 8.12068837e-01]
[7.47222165e-01 3.73703945e-01 6.87931163e-01]
[7.52777835e-01 1.26296055e-01 1.87931163e-01]
[8.73703945e-01 2.52777835e-01 4.37931163e-01]
[6.26296055e-01 2.47222165e-01 9.37931163e-01]
[2.52777835e-01 8.73703945e-01 5.62068837e-01]
[2.47222165e-01 6.26296055e-01 6.20688367e-02]
[1.26296055e-01 7.52777835e-01 8.12068837e-01]
[3.73703945e-01 7.47222165e-01 3.12068837e-01]
[2.47222165e-01 8.73703945e-01 1.87931163e-01]
[2.52777835e-01 6.26296055e-01 6.87931163e-01]
[3.73703945e-01 7.52777835e-01 9.37931163e-01]
[1.26296055e-01 7.47222165e-01 4.37931163e-01]]
cellpar = Cell([[5.8579450332226175, -5.345084887875306e-37, 2.112324768770582e-36], [-4.1493839907083855e-37, 5.8579450332226175, -6.365452982588895e-18], [2.1249276655726718e-37, -2.4714001757861603e-17, 22.7802196308916]])
forces = [[-5.77637978e-31 -3.94409207e-28 3.63548099e-10]
[ 5.77637978e-31 -3.94220798e-28 3.63548099e-10]
[ 1.44409494e-31 -3.94986845e-28 3.63548099e-10]
[ 3.39115876e-48 -3.93831569e-28 3.63548099e-10]
[-3.61023736e-31 3.94517514e-28 -3.63548099e-10]
[-1.29968545e-30 3.94409207e-28 -3.63548099e-10]
[-3.39115876e-48 3.93831569e-28 -3.63548099e-10]
[-3.39115876e-48 3.95564483e-28 -3.63548099e-10]
[-1.44409494e-31 -4.56695887e-27 4.21160734e-09]
[ 7.22047472e-31 -4.56999147e-27 4.21160734e-09]
[-2.31055191e-30 -4.56898060e-27 4.21160734e-09]
[ 2.31055191e-30 -4.56854737e-27 4.21160734e-09]
[ 1.44409494e-30 4.56638123e-27 -4.21160734e-09]
[ 3.61023736e-32 4.56999147e-27 -4.21160734e-09]
[-4.04346584e-30 4.56825855e-27 -4.21160734e-09]
[ 2.88818989e-30 4.56724769e-27 -4.21160734e-09]
[-7.64100251e-10 7.64100251e-10 -8.34791319e-28]
[ 7.64100251e-10 -7.64100251e-10 8.34791319e-28]
[-7.64100251e-10 -7.64100251e-10 8.46022834e-28]
[ 7.64100251e-10 7.64100251e-10 -8.40968652e-28]
[-7.64100251e-10 7.64100251e-10 -8.32545016e-28]
[ 7.64100251e-10 -7.64100251e-10 8.30298713e-28]
[-7.64100251e-10 -7.64100251e-10 8.32545016e-28]
[ 7.64100251e-10 7.64100251e-10 -8.34791319e-28]
[ 5.87323328e-09 2.31055191e-30 -3.36945463e-30]
[-5.87323328e-09 -2.31055191e-30 -2.24630308e-30]
[-1.15527596e-30 5.87323328e-09 -6.38543520e-27]
[-2.31055191e-30 -5.87323328e-09 6.38318889e-27]
[ 5.87323328e-09 2.31055191e-30 -2.24630308e-30]
[-5.87323328e-09 5.35903466e-46 -2.11783758e-45]
[-4.62110382e-30 5.87323328e-09 -6.38431204e-27]
[-1.15527596e-30 -5.87323328e-09 6.38262732e-27]
[-5.65756448e-09 7.31355522e-10 9.71371006e-10]
[ 5.65756448e-09 -7.31355522e-10 9.71371006e-10]
[-7.31355522e-10 -5.65756448e-09 9.71371006e-10]
[ 7.31355522e-10 5.65756448e-09 9.71371006e-10]
[ 5.65756448e-09 7.31355522e-10 -9.71371006e-10]
[-5.65756448e-09 -7.31355522e-10 -9.71371006e-10]
[ 7.31355522e-10 -5.65756448e-09 -9.71371006e-10]
[-7.31355522e-10 5.65756448e-09 -9.71371006e-10]
[-5.65756448e-09 7.31355522e-10 9.71371006e-10]
[ 5.65756448e-09 -7.31355522e-10 9.71371006e-10]
[-7.31355522e-10 -5.65756448e-09 9.71371006e-10]
[ 7.31355522e-10 5.65756448e-09 9.71371006e-10]
[ 5.65756448e-09 7.31355522e-10 -9.71371006e-10]
[-5.65756448e-09 -7.31355522e-10 -9.71371006e-10]
[ 7.31355522e-10 -5.65756448e-09 -9.71371006e-10]
[-7.31355522e-10 5.65756448e-09 -9.71371006e-10]]
stress = [ 1.20411819e-10 1.20411819e-10 1.83707965e-10 1.14399305e-25
-4.61835449e-35 -2.96238115e-50]
energy per atom = -7.3138581582265525
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0