element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP36_163_g3h_i
Parameter names:
['a', 'c/a', 'x2', '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:
['12.3658', '0.41613968', '0.604288', '0.40137096', '0.80057512', '0.62764253', '0.1402553', '0.48117432']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'O', 'Si']
representative atom coordinates = [[0.5 0. 0. ]
[0.604288 0.395712 0.25 ]
[0.40137096 0.59862904 0.25 ]
[0.80057512 0.19942488 0.25 ]
[0.8597447 0.48738723 0.48117432]]
spacegroup = 163
cell = [[12.3658, 0, 0], [-6.1829, 10.709096938118, 0], [0, 0, 5.1459]]
=========================================
Step Time Energy fmax
BFGS: 0 15:04:09 -187.330790 6.0336
BFGS: 1 15:04:09 -191.319232 4.4979
BFGS: 2 15:04:09 -193.404070 3.3802
BFGS: 3 15:04:09 -194.700841 2.2502
BFGS: 4 15:04:09 -195.471649 1.1162
BFGS: 5 15:04:09 -195.784504 0.2635
BFGS: 6 15:04:09 -195.800341 0.2186
BFGS: 7 15:04:09 -195.811542 0.2019
BFGS: 8 15:04:09 -195.819839 0.2007
BFGS: 9 15:04:09 -195.824855 0.2097
BFGS: 10 15:04:09 -195.837174 0.2284
BFGS: 11 15:04:09 -195.851972 0.2315
BFGS: 12 15:04:09 -195.868548 0.2141
BFGS: 13 15:04:09 -195.885237 0.1958
BFGS: 14 15:04:09 -195.901144 0.1990
BFGS: 15 15:04:09 -195.913663 0.2466
BFGS: 16 15:04:09 -195.923438 0.1893
BFGS: 17 15:04:09 -195.927854 0.1421
BFGS: 18 15:04:09 -195.929663 0.1375
BFGS: 19 15:04:09 -195.930810 0.1168
BFGS: 20 15:04:09 -195.931421 0.1034
BFGS: 21 15:04:10 -195.932415 0.0887
BFGS: 22 15:04:10 -195.934125 0.0756
BFGS: 23 15:04:10 -195.937453 0.1219
BFGS: 24 15:04:10 -195.942726 0.1487
BFGS: 25 15:04:10 -195.947876 0.1239
BFGS: 26 15:04:10 -195.951253 0.0494
BFGS: 27 15:04:10 -195.951604 0.0108
BFGS: 28 15:04:10 -195.951509 0.0021
BFGS: 29 15:04:10 -195.951491 0.0007
BFGS: 30 15:04:10 -195.951492 0.0001
BFGS: 31 15:04:10 -195.951494 0.0000
BFGS: 32 15:04:10 -195.951494 0.0000
BFGS: 33 15:04:10 -195.951494 0.0000
BFGS: 34 15:04:10 -195.951494 0.0000
BFGS: 35 15:04:10 -195.951494 0.0000
BFGS: 36 15:04:10 -195.951494 0.0000
Minimization converged after 36 steps.
Maximum force component: 1.3714523340863083e-09 eV/Angstrom
Maximum stress component: 4.08889504840557e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[5.00000000e-01 1.46338219e-34 0.00000000e+00]
[1.00000000e+00 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[1.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.46383407e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.98310552e-01 4.01689448e-01 2.50000000e-01]
[5.98310552e-01 1.96621104e-01 2.50000000e-01]
[8.03378896e-01 4.01689448e-01 2.50000000e-01]
[4.01689448e-01 5.98310552e-01 7.50000000e-01]
[4.01689448e-01 8.03378896e-01 7.50000000e-01]
[1.96621104e-01 5.98310552e-01 7.50000000e-01]
[4.03035860e-01 5.96964140e-01 2.50000000e-01]
[4.03035860e-01 8.06071721e-01 2.50000000e-01]
[1.93928279e-01 5.96964140e-01 2.50000000e-01]
[5.96964140e-01 4.03035860e-01 7.50000000e-01]
[5.96964140e-01 1.93928279e-01 7.50000000e-01]
[8.06071721e-01 4.03035860e-01 7.50000000e-01]
[7.91773799e-01 2.08226201e-01 2.50000000e-01]
[7.91773799e-01 5.83547597e-01 2.50000000e-01]
[4.16452403e-01 2.08226201e-01 2.50000000e-01]
[2.08226201e-01 7.91773799e-01 7.50000000e-01]
[2.08226201e-01 4.16452403e-01 7.50000000e-01]
[5.83547597e-01 7.91773799e-01 7.50000000e-01]
[8.63320441e-01 4.98350880e-01 4.91763085e-01]
[5.01649120e-01 3.64969561e-01 4.91763085e-01]
[6.35030439e-01 1.36679559e-01 4.91763085e-01]
[5.01649120e-01 1.36679559e-01 8.23691499e-03]
[6.35030439e-01 4.98350880e-01 8.23691499e-03]
[8.63320441e-01 3.64969561e-01 8.23691499e-03]
[1.36679559e-01 5.01649120e-01 5.08236915e-01]
[4.98350880e-01 6.35030439e-01 5.08236915e-01]
[3.64969561e-01 8.63320441e-01 5.08236915e-01]
[4.98350880e-01 8.63320441e-01 9.91763085e-01]
[3.64969561e-01 5.01649120e-01 9.91763085e-01]
[1.36679559e-01 6.35030439e-01 9.91763085e-01]]
cellpar = Cell([[12.157438380683185, 2.692485673335896e-17, -8.183855497315393e-37], [-6.078719190341593, 10.52865048261559, -1.1620957534098987e-37], [-9.295676333697303e-37, -9.515459601457075e-37, 5.125809312614216]])
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]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-3.11745521e-10 1.79986360e-10 1.72524825e-28]
[ 8.95079919e-27 -3.59972721e-10 -8.76102624e-29]
[ 3.11745521e-10 1.79986360e-10 -1.26697918e-28]
[ 3.11745521e-10 -1.79986360e-10 -1.72524825e-28]
[-8.95079919e-27 3.59972721e-10 8.76102624e-29]
[-3.11745521e-10 -1.79986360e-10 1.26866399e-28]
[-3.63220068e-10 2.09705204e-10 1.26697918e-28]
[ 2.18756471e-26 -4.19410408e-10 -1.37480720e-28]
[ 3.63220068e-10 2.09705204e-10 -3.49151271e-47]
[ 3.63220068e-10 -2.09705204e-10 -1.26697918e-28]
[-2.18756471e-26 4.19410408e-10 1.38154645e-28]
[-3.63220068e-10 -2.09705204e-10 3.49151271e-47]
[-7.77040640e-10 4.48624623e-10 -2.69570038e-30]
[ 4.04081680e-26 -8.97249245e-10 -1.34785019e-30]
[ 7.77040640e-10 4.48624623e-10 -7.46943110e-47]
[ 7.77040640e-10 -4.48624623e-10 2.69570038e-30]
[-1.97539376e-25 8.97249245e-10 4.04355057e-30]
[-7.77040640e-10 -4.48624623e-10 -2.02177529e-30]
[-2.95422742e-10 1.37145233e-09 -6.57390142e-11]
[-1.04000119e-09 -9.41569766e-10 -6.57390142e-11]
[ 1.33542393e-09 -4.29882568e-10 -6.57390142e-11]
[-1.33542393e-09 -4.29882568e-10 6.57390142e-11]
[ 2.95422742e-10 1.37145233e-09 6.57390142e-11]
[ 1.04000119e-09 -9.41569766e-10 6.57390142e-11]
[ 2.95422742e-10 -1.37145233e-09 6.57390142e-11]
[ 1.04000119e-09 9.41569766e-10 6.57390142e-11]
[-1.33542393e-09 4.29882568e-10 6.57390142e-11]
[ 1.33542393e-09 4.29882568e-10 -6.57390142e-11]
[-2.95422742e-10 -1.37145233e-09 -6.57390142e-11]
[-1.04000119e-09 9.41569766e-10 -6.57390142e-11]]
stress = [-7.31956158e-12 -7.31956158e-12 -4.08889505e-11 1.24733753e-30
-9.12756856e-47 8.34526725e-28]
energy per atom = -5.347083951828821
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0