element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tP24_95_bcd_d
Parameter names:
['a', 'c/a', 'y1', 'x2', '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:
['4.6107', '3.3077841', '0.15738782', '0.25956662', '0.84976749', '0.25861779', '0.13154259', '0.58560526', '0.03185818', '0.097049837']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'Si']
representative atom coordinates = [[0.5 0.15738782 0. ]
[0.25956662 0.25956662 0.625 ]
[0.84976749 0.25861779 0.13154259]
[0.58560526 0.03185818 0.09704984]]
spacegroup = 95
cell = [[4.6107, 0, 0], [0, 4.6107, 0], [0, 0, 15.2512]]
=========================================
Step Time Energy fmax
BFGS: 0 16:18:10 -141.463486 10.034101
BFGS: 1 16:18:11 -143.207665 0.839265
BFGS: 2 16:18:11 -143.335305 0.736167
BFGS: 3 16:18:11 -143.655572 0.504606
BFGS: 4 16:18:11 -143.744621 0.780870
BFGS: 5 16:18:11 -143.873271 1.002053
BFGS: 6 16:18:11 -144.050598 0.513989
BFGS: 7 16:18:12 -144.100960 0.901497
BFGS: 8 16:18:12 -144.132868 0.258529
BFGS: 9 16:18:13 -144.142128 0.125993
BFGS: 10 16:18:13 -144.150781 0.138888
BFGS: 11 16:18:13 -144.157718 0.164189
BFGS: 12 16:18:13 -144.166695 0.188917
BFGS: 13 16:18:13 -144.175835 0.216137
BFGS: 14 16:18:13 -144.184240 0.170740
BFGS: 15 16:18:13 -144.189821 0.167370
BFGS: 16 16:18:13 -144.193978 0.135277
BFGS: 17 16:18:13 -144.205015 0.132585
BFGS: 18 16:18:13 -144.207814 0.133052
BFGS: 19 16:18:14 -144.210991 0.127736
BFGS: 20 16:18:14 -144.213654 0.122198
BFGS: 21 16:18:14 -144.221934 0.144256
BFGS: 22 16:18:14 -144.231355 0.189420
BFGS: 23 16:18:14 -144.241995 0.220118
BFGS: 24 16:18:14 -144.253535 0.241133
BFGS: 25 16:18:14 -144.265608 0.254348
BFGS: 26 16:18:14 -144.277852 0.260498
BFGS: 27 16:18:14 -144.289909 0.259827
BFGS: 28 16:18:15 -144.301415 0.252251
BFGS: 29 16:18:15 -144.312005 0.237328
BFGS: 30 16:18:15 -144.321298 0.214134
BFGS: 31 16:18:15 -144.328895 0.180942
BFGS: 32 16:18:15 -144.334360 0.161823
BFGS: 33 16:18:16 -144.338379 0.129870
BFGS: 34 16:18:16 -144.339181 0.110639
BFGS: 35 16:18:16 -144.340075 0.102388
BFGS: 36 16:18:17 -144.344284 0.076477
BFGS: 37 16:18:17 -144.346212 0.080206
BFGS: 38 16:18:17 -144.349866 0.078406
BFGS: 39 16:18:17 -144.352578 0.063936
BFGS: 40 16:18:18 -144.355067 0.031345
BFGS: 41 16:18:18 -144.355955 0.015776
BFGS: 42 16:18:18 -144.356168 0.012186
BFGS: 43 16:18:19 -144.356219 0.007817
BFGS: 44 16:18:19 -144.356205 0.006090
BFGS: 45 16:18:19 -144.356188 0.004919
BFGS: 46 16:18:20 -144.356178 0.003925
BFGS: 47 16:18:20 -144.356168 0.005232
BFGS: 48 16:18:20 -144.356168 0.008964
BFGS: 49 16:18:21 -144.356194 0.012256
BFGS: 50 16:18:21 -144.356256 0.011587
BFGS: 51 16:18:21 -144.356324 0.005908
BFGS: 52 16:18:22 -144.356351 0.001163
BFGS: 53 16:18:22 -144.356352 0.000056
BFGS: 54 16:18:22 -144.356351 0.000018
BFGS: 55 16:18:23 -144.356350 0.000003
BFGS: 56 16:18:23 -144.356350 0.000000
BFGS: 57 16:18:23 -144.356350 0.000000
BFGS: 58 16:18:24 -144.356350 0.000000
Minimization converged after 58 steps.
Maximum force component: 4.050972144139824e-09 eV/Angstrom
Maximum stress component: 1.29619456190577e-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 = [[5.00000000e-01 5.88280925e-02 4.48932542e-32]
[5.00000000e-01 9.41171907e-01 5.00000000e-01]
[9.41171907e-01 5.00000000e-01 7.50000000e-01]
[5.88280925e-02 5.00000000e-01 2.50000000e-01]
[3.02860646e-01 3.02860646e-01 6.25000000e-01]
[6.97139354e-01 6.97139354e-01 1.25000000e-01]
[6.97139354e-01 3.02860646e-01 3.75000000e-01]
[3.02860646e-01 6.97139354e-01 8.75000000e-01]
[7.88690457e-01 2.08141711e-01 1.32411393e-01]
[2.11309543e-01 7.91858289e-01 6.32411393e-01]
[7.91858289e-01 7.88690457e-01 8.82411393e-01]
[2.08141711e-01 2.11309543e-01 3.82411393e-01]
[2.11309543e-01 2.08141711e-01 8.67588607e-01]
[7.88690457e-01 7.91858289e-01 3.67588607e-01]
[2.08141711e-01 7.88690457e-01 1.17588607e-01]
[7.91858289e-01 2.11309543e-01 6.17588607e-01]
[5.21574523e-01 9.79862292e-01 9.88820576e-02]
[4.78425477e-01 2.01377082e-02 5.98882058e-01]
[2.01377082e-02 5.21574523e-01 8.48882058e-01]
[9.79862292e-01 4.78425477e-01 3.48882058e-01]
[4.78425477e-01 9.79862292e-01 9.01117942e-01]
[5.21574523e-01 2.01377082e-02 4.01117942e-01]
[9.79862292e-01 5.21574523e-01 1.51117942e-01]
[2.01377082e-02 4.78425477e-01 6.51117942e-01]]
cellpar = Cell([[4.595680366964038, 1.8075396481246644e-35, 6.285769373529572e-33], [-1.2097022425208002e-35, 4.59568036696404, 2.5470893645135084e-17], [6.340476214682637e-32, 8.351541764766897e-17, 15.804436643611792]])
forces = [[ 1.81267629e-30 -1.58628490e-09 -8.79175457e-27]
[-4.17551318e-45 1.58628490e-09 8.79175457e-27]
[ 1.58628490e-09 1.81267629e-30 9.97400176e-29]
[-1.58628490e-09 -9.06338144e-31 8.72725154e-29]
[-9.22128478e-10 -9.22128478e-10 -5.11076370e-27]
[ 9.22128478e-10 9.22128478e-10 5.11076370e-27]
[ 9.22128478e-10 -9.22128478e-10 -5.11076370e-27]
[-9.22128478e-10 9.22128478e-10 5.11076370e-27]
[ 7.79630688e-10 1.78696309e-09 1.14131426e-09]
[-7.79630688e-10 -1.78696309e-09 1.14131426e-09]
[-1.78696309e-09 7.79630688e-10 1.14131426e-09]
[ 1.78696309e-09 -7.79630688e-10 1.14131426e-09]
[-7.79630688e-10 1.78696309e-09 -1.14131426e-09]
[ 7.79630688e-10 -1.78696309e-09 -1.14131426e-09]
[ 1.78696309e-09 7.79630688e-10 -1.14131426e-09]
[-1.78696309e-09 -7.79630688e-10 -1.14131426e-09]
[ 2.00191523e-09 -4.05097214e-09 -3.23944368e-09]
[-2.00191523e-09 4.05097214e-09 -3.23944368e-09]
[ 4.05097214e-09 2.00191523e-09 -3.23944368e-09]
[-4.05097214e-09 -2.00191523e-09 -3.23944368e-09]
[-2.00191523e-09 -4.05097214e-09 3.23944368e-09]
[ 2.00191523e-09 4.05097214e-09 3.23944368e-09]
[-4.05097214e-09 2.00191523e-09 3.23944368e-09]
[ 4.05097214e-09 -2.00191523e-09 3.23944368e-09]]
stress = [1.21358859e-10 1.21358859e-10 1.29619456e-10 1.68264324e-26
5.66307676e-42 9.81443923e-58]
energy per atom = -5.918834822463037
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0