element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tI48_121_fij_j
Parameter names:
['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.2332', '0.89951479', '0.71687036', '0.35495678', '0.27080158', '0.56980927', '0.82271627', '0.80791471', '0.43718971', '0.79500142', '0.68171618']
model name:
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'Si']
representative atom coordinates = [[0.71687036 0. 0. ]
[0.35495678 0.35495678 0.27080158]
[0.56980927 0.82271627 0.80791471]
[0.43718971 0.79500142 0.68171618]]
spacegroup = 121
cell = [[9.2332, 0, 0], [0, 9.2332, 0], [0, 0, 8.3054]]
=========================================
Step Time Energy fmax
BFGS: 0 18:08:00 -362.158261 2.2345
BFGS: 1 18:08:00 -363.402845 1.1093
BFGS: 2 18:08:01 -363.805799 0.4622
BFGS: 3 18:08:01 -363.863891 0.2018
BFGS: 4 18:08:01 -363.882116 0.1175
BFGS: 5 18:08:01 -363.889568 0.1146
BFGS: 6 18:08:01 -363.899217 0.1201
BFGS: 7 18:08:01 -363.907770 0.1298
BFGS: 8 18:08:01 -363.917972 0.1143
BFGS: 9 18:08:01 -363.927735 0.1100
BFGS: 10 18:08:01 -363.934702 0.1068
BFGS: 11 18:08:01 -363.938593 0.1089
BFGS: 12 18:08:01 -363.941222 0.1116
BFGS: 13 18:08:01 -363.944415 0.1092
BFGS: 14 18:08:01 -363.949548 0.0998
BFGS: 15 18:08:01 -363.957310 0.1133
BFGS: 16 18:08:01 -363.967232 0.1227
BFGS: 17 18:08:01 -363.974439 0.1152
BFGS: 18 18:08:01 -363.977914 0.0713
BFGS: 19 18:08:01 -363.979341 0.0519
BFGS: 20 18:08:01 -363.980123 0.0490
BFGS: 21 18:08:01 -363.980677 0.0455
BFGS: 22 18:08:01 -363.981118 0.0413
BFGS: 23 18:08:01 -363.981601 0.0397
BFGS: 24 18:08:01 -363.982262 0.0439
BFGS: 25 18:08:01 -363.982980 0.0366
BFGS: 26 18:08:01 -363.983402 0.0212
BFGS: 27 18:08:01 -363.983507 0.0193
BFGS: 28 18:08:01 -363.983524 0.0183
BFGS: 29 18:08:01 -363.983535 0.0179
BFGS: 30 18:08:01 -363.983568 0.0169
BFGS: 31 18:08:01 -363.983640 0.0152
BFGS: 32 18:08:01 -363.983812 0.0202
BFGS: 33 18:08:01 -363.984136 0.0275
BFGS: 34 18:08:01 -363.984555 0.0261
BFGS: 35 18:08:01 -363.984822 0.0133
BFGS: 36 18:08:01 -363.984886 0.0027
BFGS: 37 18:08:01 -363.984890 0.0002
BFGS: 38 18:08:01 -363.984890 0.0000
BFGS: 39 18:08:01 -363.984890 0.0000
BFGS: 40 18:08:01 -363.984890 0.0000
BFGS: 41 18:08:01 -363.984890 0.0000
BFGS: 42 18:08:01 -363.984890 0.0000
BFGS: 43 18:08:01 -363.984890 0.0000
Minimization converged after 43 steps.
Maximum force component: 2.4078112260093876e-09 eV/Angstrom
Maximum stress component: 9.938018148695726e-11 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 = [[7.10143099e-01 3.84979103e-33 1.64332733e-35]
[2.89856901e-01 0.00000000e+00 3.38777931e-35]
[1.00000000e+00 2.89856901e-01 3.48311965e-35]
[1.00000000e+00 7.10143099e-01 0.00000000e+00]
[2.10143099e-01 5.00000000e-01 5.00000000e-01]
[7.89856901e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 7.89856901e-01 5.00000000e-01]
[5.00000000e-01 2.10143099e-01 5.00000000e-01]
[3.46811049e-01 3.46811049e-01 2.80981221e-01]
[6.53188951e-01 6.53188951e-01 2.80981221e-01]
[3.46811049e-01 6.53188951e-01 7.19018779e-01]
[6.53188951e-01 3.46811049e-01 7.19018779e-01]
[8.46811049e-01 8.46811049e-01 7.80981221e-01]
[1.53188951e-01 1.53188951e-01 7.80981221e-01]
[8.46811049e-01 1.53188951e-01 2.19018779e-01]
[1.53188951e-01 8.46811049e-01 2.19018779e-01]
[5.66565325e-01 8.26780923e-01 8.01528332e-01]
[4.33434675e-01 1.73219077e-01 8.01528332e-01]
[8.26780923e-01 4.33434675e-01 1.98471668e-01]
[1.73219077e-01 5.66565325e-01 1.98471668e-01]
[4.33434675e-01 8.26780923e-01 1.98471668e-01]
[5.66565325e-01 1.73219077e-01 1.98471668e-01]
[1.73219077e-01 4.33434675e-01 8.01528332e-01]
[8.26780923e-01 5.66565325e-01 8.01528332e-01]
[6.65653249e-02 3.26780923e-01 3.01528332e-01]
[9.33434675e-01 6.73219077e-01 3.01528332e-01]
[3.26780923e-01 9.33434675e-01 6.98471668e-01]
[6.73219077e-01 6.65653249e-02 6.98471668e-01]
[9.33434675e-01 3.26780923e-01 6.98471668e-01]
[6.65653249e-02 6.73219077e-01 6.98471668e-01]
[6.73219077e-01 9.33434675e-01 3.01528332e-01]
[3.26780923e-01 6.65653249e-02 3.01528332e-01]
[4.34256721e-01 7.97897464e-01 6.80032765e-01]
[5.65743279e-01 2.02102536e-01 6.80032765e-01]
[7.97897464e-01 5.65743279e-01 3.19967235e-01]
[2.02102536e-01 4.34256721e-01 3.19967235e-01]
[5.65743279e-01 7.97897464e-01 3.19967235e-01]
[4.34256721e-01 2.02102536e-01 3.19967235e-01]
[2.02102536e-01 5.65743279e-01 6.80032765e-01]
[7.97897464e-01 4.34256721e-01 6.80032765e-01]
[9.34256721e-01 2.97897464e-01 1.80032765e-01]
[6.57432789e-02 7.02102536e-01 1.80032765e-01]
[2.97897464e-01 6.57432789e-02 8.19967235e-01]
[7.02102536e-01 9.34256721e-01 8.19967235e-01]
[6.57432789e-02 2.97897464e-01 8.19967235e-01]
[9.34256721e-01 7.02102536e-01 8.19967235e-01]
[7.02102536e-01 6.57432789e-02 1.80032765e-01]
[2.97897464e-01 9.34256721e-01 1.80032765e-01]]
cellpar = Cell([[9.295495033539577, 2.6949181898296363e-37, -3.257041950985679e-39], [1.5043573839650808e-36, 9.295495033539572, -1.484048836133327e-18], [3.778262422970733e-37, -1.341267190243025e-18, 8.29398701914855]])
forces = [[ 5.58552930e-10 1.59288576e-47 1.63570053e-30]
[-5.58552930e-10 -1.61933759e-47 1.95710967e-49]
[ 9.16606578e-31 -5.58552930e-10 9.24457615e-29]
[ 4.58303289e-31 5.58552930e-10 -9.08100610e-29]
[ 5.58552930e-10 -2.29151645e-31 1.43123796e-30]
[-5.58552930e-10 -1.62099083e-47 1.02231283e-31]
[ 9.16606578e-31 -5.58552930e-10 9.22412990e-29]
[ 2.29151645e-31 5.58552930e-10 -9.08100610e-29]
[ 9.09399023e-11 9.09399023e-11 6.86731500e-10]
[-9.09399023e-11 -9.09399023e-11 6.86731500e-10]
[ 9.09399023e-11 -9.09399023e-11 -6.86731500e-10]
[-9.09399023e-11 9.09399023e-11 -6.86731500e-10]
[ 9.09399023e-11 9.09399023e-11 6.86731500e-10]
[-9.09399023e-11 -9.09399023e-11 6.86731500e-10]
[ 9.09399023e-11 -9.09399023e-11 -6.86731500e-10]
[-9.09399023e-11 9.09399023e-11 -6.86731500e-10]
[ 1.92420299e-09 -1.31712043e-09 7.32643731e-11]
[-1.92420299e-09 1.31712043e-09 7.32643731e-11]
[-1.31712043e-09 -1.92420299e-09 -7.32643731e-11]
[ 1.31712043e-09 1.92420299e-09 -7.32643731e-11]
[-1.92420299e-09 -1.31712043e-09 -7.32643731e-11]
[ 1.92420299e-09 1.31712043e-09 -7.32643731e-11]
[ 1.31712043e-09 -1.92420299e-09 7.32643731e-11]
[-1.31712043e-09 1.92420299e-09 7.32643731e-11]
[ 1.92420299e-09 -1.31712043e-09 7.32643731e-11]
[-1.92420299e-09 1.31712043e-09 7.32643731e-11]
[-1.31712043e-09 -1.92420299e-09 -7.32643731e-11]
[ 1.31712043e-09 1.92420299e-09 -7.32643731e-11]
[-1.92420299e-09 -1.31712043e-09 -7.32643731e-11]
[ 1.92420299e-09 1.31712043e-09 -7.32643731e-11]
[ 1.31712043e-09 -1.92420299e-09 7.32643731e-11]
[-1.31712043e-09 1.92420299e-09 7.32643731e-11]
[-2.01965392e-09 9.83029717e-12 -2.40781123e-09]
[ 2.01965392e-09 -9.83029717e-12 -2.40781123e-09]
[ 9.83029717e-12 2.01965392e-09 2.40781123e-09]
[-9.83029717e-12 -2.01965392e-09 2.40781123e-09]
[ 2.01965392e-09 9.83029717e-12 2.40781123e-09]
[-2.01965392e-09 -9.83029717e-12 2.40781123e-09]
[-9.83029717e-12 2.01965392e-09 -2.40781123e-09]
[ 9.83029717e-12 -2.01965392e-09 -2.40781123e-09]
[-2.01965392e-09 9.83029717e-12 -2.40781123e-09]
[ 2.01965392e-09 -9.83029717e-12 -2.40781123e-09]
[ 9.83029717e-12 2.01965392e-09 2.40781123e-09]
[-9.83029717e-12 -2.01965392e-09 2.40781123e-09]
[ 2.01965392e-09 9.83029717e-12 2.40781123e-09]
[-2.01965392e-09 -9.83029717e-12 2.40781123e-09]
[-9.83029717e-12 2.01965392e-09 -2.40781123e-09]
[ 9.83029717e-12 -2.01965392e-09 -2.40781123e-09]]
stress = [1.11144396e-11 1.11144396e-11 9.93801815e-11 3.09279538e-27
2.55802372e-33 7.86489854e-50]
energy per atom = -7.583018550857911
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0