element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tP12_92_b_a
Parameter names:
['a', 'c/a', 'x1', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['5.0168', '1.3894714', '0.30283022', '0.23778777', '0.11033928', '0.18216985']
Parameter values for parameter set 1:
['5.1391', '1.4015489', '0.28644073', '0.24374505', '0.078395954', '0.16640477']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Si']
representative atom coordinates = [[0.23778777 0.11033928 0.18216985]
[0.30283022 0.30283022 0. ]]
spacegroup = 92
cell = [[5.0168, 0, 0], [0, 5.0168, 0], [0, 0, 6.9707]]
=========================================
Step Time Energy fmax
BFGS: 0 15:42:13 -79.258543 0.9203
BFGS: 1 15:42:13 -79.325569 0.8196
BFGS: 2 15:42:13 -79.521229 0.5195
BFGS: 3 15:42:13 -79.628511 0.2832
BFGS: 4 15:42:13 -79.664178 0.1984
BFGS: 5 15:42:13 -79.676597 0.1609
BFGS: 6 15:42:13 -79.694480 0.1107
BFGS: 7 15:42:13 -79.702924 0.0853
BFGS: 8 15:42:13 -79.700930 0.0488
BFGS: 9 15:42:13 -79.700340 0.0272
BFGS: 10 15:42:13 -79.700084 0.0307
BFGS: 11 15:42:13 -79.699536 0.0377
BFGS: 12 15:42:13 -79.698840 0.0458
BFGS: 13 15:42:13 -79.698237 0.0534
BFGS: 14 15:42:13 -79.698343 0.0627
BFGS: 15 15:42:13 -79.699509 0.0449
BFGS: 16 15:42:13 -79.700852 0.0417
BFGS: 17 15:42:13 -79.701565 0.0324
BFGS: 18 15:42:13 -79.701827 0.0445
BFGS: 19 15:42:13 -79.688173 0.1847
BFGS: 20 15:42:13 -79.703050 0.0426
BFGS: 21 15:42:13 -79.702890 0.0376
BFGS: 22 15:42:13 -79.701487 0.0235
BFGS: 23 15:42:13 -79.700449 0.0119
BFGS: 24 15:42:13 -79.699994 0.0027
BFGS: 25 15:42:13 -79.700028 0.0026
BFGS: 26 15:42:13 -79.700050 0.0029
BFGS: 27 15:42:13 -79.700081 0.0031
BFGS: 28 15:42:13 -79.700133 0.0034
BFGS: 29 15:42:13 -79.700202 0.0033
BFGS: 30 15:42:13 -79.700254 0.0024
BFGS: 31 15:42:13 -79.700241 0.0010
BFGS: 32 15:42:13 -79.700197 0.0003
BFGS: 33 15:42:13 -79.700178 0.0000
BFGS: 34 15:42:14 -79.700176 0.0000
BFGS: 35 15:42:14 -79.700176 0.0000
BFGS: 36 15:42:14 -79.700176 0.0000
Minimization converged after 36 steps.
Maximum force component: 2.0045563859757115e-09 eV/Angstrom
Maximum stress component: 2.2348131301323987e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[2.38791168e-01 1.05693268e-01 1.78841639e-01]
[7.61208832e-01 8.94306732e-01 6.78841639e-01]
[3.94306732e-01 7.38791168e-01 4.28841639e-01]
[6.05693268e-01 2.61208832e-01 9.28841639e-01]
[2.61208832e-01 6.05693268e-01 7.11583612e-02]
[7.38791168e-01 3.94306732e-01 5.71158361e-01]
[1.05693268e-01 2.38791168e-01 8.21158361e-01]
[8.94306732e-01 7.61208832e-01 3.21158361e-01]
[3.00972088e-01 3.00972088e-01 2.04073373e-32]
[6.99027912e-01 6.99027912e-01 5.00000000e-01]
[1.99027912e-01 8.00972088e-01 2.50000000e-01]
[8.00972088e-01 1.99027912e-01 7.50000000e-01]]
cellpar = Cell([[4.908783935132535, -2.1448260492916005e-36, 1.0866525483701131e-37], [-1.2889373246552302e-36, 4.908783935132529, 1.323464248701703e-19], [-2.6621900394783712e-49, 1.8567512553158845e-19, 6.84420749746882]])
forces = [[ 2.00455639e-09 -1.48680557e-09 -3.10038304e-10]
[-2.00455639e-09 1.48680557e-09 -3.10038304e-10]
[ 1.48680557e-09 2.00455639e-09 -3.10038304e-10]
[-1.48680557e-09 -2.00455639e-09 -3.10038304e-10]
[-2.00455639e-09 -1.48680557e-09 3.10038304e-10]
[ 2.00455639e-09 1.48680557e-09 3.10038304e-10]
[-1.48680557e-09 2.00455639e-09 3.10038304e-10]
[ 1.48680557e-09 -2.00455639e-09 3.10038304e-10]
[ 2.24088907e-10 2.24088907e-10 6.04169304e-30]
[-2.24088907e-10 -2.24088907e-10 -6.04169304e-30]
[-2.24088907e-10 2.24088907e-10 6.04169304e-30]
[ 2.24088907e-10 -2.24088907e-10 -7.05402949e-30]]
stress = [2.23481313e-10 2.23481313e-10 1.25121088e-10 3.45472757e-27
4.69605684e-32 3.85431277e-49]
energy per atom = -6.545668252417751
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Si']
representative atom coordinates = [[0.24374505 0.07839595 0.16640477]
[0.28644073 0.28644073 0. ]]
spacegroup = 92
cell = [[5.1391, 0, 0], [0, 5.1391, 0], [0, 0, 7.2027]]
=========================================
Step Time Energy fmax
BFGS: 0 15:42:18 -79.154158 0.4865
BFGS: 1 15:42:18 -79.173781 0.5327
BFGS: 2 15:42:18 -79.271396 0.6434
BFGS: 3 15:42:18 -79.335182 0.7861
BFGS: 4 15:42:18 -79.386502 0.6055
BFGS: 5 15:42:18 -79.430485 0.3782
BFGS: 6 15:42:18 -79.507017 0.5950
BFGS: 7 15:42:18 -79.574928 0.5452
BFGS: 8 15:42:18 -79.615534 0.2830
BFGS: 9 15:42:18 -79.618490 0.1193
BFGS: 10 15:42:19 -79.618632 0.0975
BFGS: 11 15:42:19 -79.619837 0.2002
BFGS: 12 15:42:19 -79.624172 0.3254
BFGS: 13 15:42:19 -79.626741 0.5679
BFGS: 14 15:42:19 -79.643659 0.6159
BFGS: 15 15:42:19 -79.663747 0.5310
BFGS: 16 15:42:19 -79.680586 0.3748
BFGS: 17 15:42:20 -79.691734 0.1894
BFGS: 18 15:42:20 -79.696860 0.1006
BFGS: 19 15:42:21 -79.694983 0.1128
BFGS: 20 15:42:22 -79.697642 0.1011
BFGS: 21 15:42:22 -79.698440 0.0734
BFGS: 22 15:42:23 -79.626475 0.4988
BFGS: 23 15:42:23 -79.698754 0.0257
BFGS: 24 15:42:24 -79.698738 0.0234
BFGS: 25 15:42:24 -79.698741 0.0195
BFGS: 26 15:42:24 -79.698748 0.0179
BFGS: 27 15:42:25 -79.698816 0.0345
BFGS: 28 15:42:25 -79.698992 0.0559
BFGS: 29 15:42:25 -79.699346 0.0642
BFGS: 30 15:42:26 -79.699768 0.0462
BFGS: 31 15:42:26 -79.700069 0.0174
BFGS: 32 15:42:26 -79.700172 0.0028
BFGS: 33 15:42:27 -79.700180 0.0005
BFGS: 34 15:42:27 -79.700177 0.0002
BFGS: 35 15:42:27 -79.700176 0.0000
BFGS: 36 15:42:28 -79.700176 0.0000
BFGS: 37 15:42:28 -79.700176 0.0000
BFGS: 38 15:42:29 -79.700176 0.0000
BFGS: 39 15:42:29 -79.700176 0.0000
Minimization converged after 39 steps.
Maximum force component: 6.561552360638936e-10 eV/Angstrom
Maximum stress component: 9.85834962109316e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[0.23879117 0.10569327 0.17884164]
[0.76120883 0.89430673 0.67884164]
[0.39430673 0.73879117 0.42884164]
[0.60569327 0.26120883 0.92884164]
[0.26120883 0.60569327 0.07115836]
[0.73879117 0.39430673 0.57115836]
[0.10569327 0.23879117 0.82115836]
[0.89430673 0.76120883 0.32115836]
[0.30097209 0.30097209 0. ]
[0.69902791 0.69902791 0.5 ]
[0.19902791 0.80097209 0.25 ]
[0.80097209 0.19902791 0.75 ]]
cellpar = Cell([[4.90878393443458, 5.031036566935011e-36, -2.04992364746586e-39], [-1.257362551261254e-36, 4.908783934434584, -6.576763912562815e-18], [6.647788938677846e-38, -9.182263713574235e-18, 6.844207497975481]])
forces = [[ 8.88165016e-12 -6.27758163e-10 4.07030307e-10]
[-8.88165016e-12 6.27758163e-10 4.07030307e-10]
[ 6.27758163e-10 8.88165016e-12 4.07030307e-10]
[-6.27758163e-10 -8.88165016e-12 4.07030307e-10]
[-8.88165016e-12 -6.27758163e-10 -4.07030307e-10]
[ 8.88165016e-12 6.27758163e-10 -4.07030307e-10]
[-6.27758163e-10 8.88165016e-12 -4.07030307e-10]
[ 6.27758163e-10 -8.88165016e-12 -4.07030307e-10]
[ 6.56155236e-10 6.56155236e-10 -8.79113470e-28]
[-6.56155236e-10 -6.56155236e-10 8.79113470e-28]
[-6.56155236e-10 6.56155236e-10 -8.80463252e-28]
[ 6.56155236e-10 -6.56155236e-10 8.76413906e-28]]
stress = [ 9.77820870e-12 9.77820870e-12 -9.85834962e-12 9.31605820e-29
-2.93503553e-33 -2.40894548e-50]
energy per atom = -6.545668252436676
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0