element(s):
['O', 'Si']
AFLOW prototype label:
A2B_oP12_60_d_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1143', '1.2352283', '1.1008677', '0.8479227', '0.26915647', '0.61764058', '0.080012681']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Si']
representative atom coordinates = [[0.26915647 0.61764058 0.08001268]
[0. 0.8479227 0.25 ]]
spacegroup = 60
cell = [[4.1143, 0, 0], [0, 5.0821, 0], [0, 0, 4.5293]]
=========================================
Step Time Energy fmax
BFGS: 0 15:34:11 -37.627534 9.7512
BFGS: 1 15:34:11 -39.285990 9.5254
BFGS: 2 15:34:11 -40.981400 9.2885
BFGS: 3 15:34:11 -42.700506 9.1511
BFGS: 4 15:34:11 -44.477389 9.2732
BFGS: 5 15:34:11 -46.450350 9.6186
BFGS: 6 15:34:11 -48.353865 9.7330
BFGS: 7 15:34:11 -50.658331 9.8837
BFGS: 8 15:34:11 -52.983801 9.6081
BFGS: 9 15:34:11 -54.825108 9.5833
BFGS: 10 15:34:11 -56.728167 10.1795
BFGS: 11 15:34:12 -59.465312 12.8842
BFGS: 12 15:34:12 -64.388867 29.5470
BFGS: 13 15:34:12 -68.645972 9.8387
BFGS: 14 15:34:12 -69.098768 2.4577
BFGS: 15 15:34:12 -69.251110 2.4163
BFGS: 16 15:34:12 -69.568696 2.2854
BFGS: 17 15:34:12 -69.855660 2.1508
BFGS: 18 15:34:12 -70.119260 2.0188
BFGS: 19 15:34:12 -70.362380 1.9153
BFGS: 20 15:34:12 -70.588354 1.8782
BFGS: 21 15:34:12 -70.794332 1.9655
BFGS: 22 15:34:12 -70.988612 2.3071
BFGS: 23 15:34:12 -71.188105 3.1987
BFGS: 24 15:34:12 -71.272210 4.1106
BFGS: 25 15:34:12 -71.698025 1.0015
BFGS: 26 15:34:12 -71.781067 0.8531
BFGS: 27 15:34:12 -71.820680 0.3333
BFGS: 28 15:34:12 -71.823724 0.3264
BFGS: 29 15:34:12 -71.826698 0.3384
BFGS: 30 15:34:12 -71.844704 0.3339
BFGS: 31 15:34:12 -71.859869 0.2878
BFGS: 32 15:34:13 -71.874016 0.2330
BFGS: 33 15:34:13 -71.887065 0.1651
BFGS: 34 15:34:13 -71.897736 0.1511
BFGS: 35 15:34:13 -71.906357 0.2021
BFGS: 36 15:34:13 -71.911947 0.2452
BFGS: 37 15:34:13 -71.915331 0.2496
BFGS: 38 15:34:13 -71.918375 0.2146
BFGS: 39 15:34:13 -71.923013 0.0861
BFGS: 40 15:34:13 -71.924773 0.0699
BFGS: 41 15:34:13 -71.925787 0.0978
BFGS: 42 15:34:13 -71.926645 0.0989
BFGS: 43 15:34:13 -71.927878 0.0751
BFGS: 44 15:34:13 -71.928617 0.0413
BFGS: 45 15:34:13 -71.928876 0.0293
BFGS: 46 15:34:13 -71.928928 0.0226
BFGS: 47 15:34:13 -71.928981 0.0185
BFGS: 48 15:34:13 -71.929011 0.0192
BFGS: 49 15:34:13 -71.929137 0.0165
BFGS: 50 15:34:13 -71.929156 0.0148
BFGS: 51 15:34:14 -71.929271 0.0136
BFGS: 52 15:34:14 -71.929304 0.0096
BFGS: 53 15:34:14 -71.929311 0.0029
BFGS: 54 15:34:14 -71.929312 0.0009
BFGS: 55 15:34:14 -71.929313 0.0007
BFGS: 56 15:34:14 -71.929314 0.0005
BFGS: 57 15:34:14 -71.929314 0.0004
BFGS: 58 15:34:14 -71.929314 0.0002
BFGS: 59 15:34:14 -71.929314 0.0000
BFGS: 60 15:34:14 -71.929314 0.0000
BFGS: 61 15:34:14 -71.929314 0.0000
BFGS: 62 15:34:14 -71.929314 0.0000
BFGS: 63 15:34:14 -71.929314 0.0000
Minimization converged after 63 steps.
Maximum force component: 5.862766524392493e-09 eV/Angstrom
Maximum stress component: 4.061461318899321e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[2.57229951e-01 6.21444570e-01 1.02648319e-01]
[2.42770049e-01 8.78555430e-01 6.02648319e-01]
[7.42770049e-01 6.21444570e-01 3.97351681e-01]
[7.57229951e-01 8.78555430e-01 8.97351681e-01]
[7.42770049e-01 3.78555430e-01 8.97351681e-01]
[7.57229951e-01 1.21444570e-01 3.97351681e-01]
[2.57229951e-01 3.78555430e-01 6.02648319e-01]
[2.42770049e-01 1.21444570e-01 1.02648319e-01]
[0.00000000e+00 7.93042562e-01 2.50000000e-01]
[5.00000000e-01 7.06957438e-01 7.50000000e-01]
[9.17130978e-33 2.06957438e-01 7.50000000e-01]
[5.00000000e-01 2.93042562e-01 2.50000000e-01]]
cellpar = Cell([[4.256168272968309, 2.9978703417869737e-35, 0.0], [1.0809146175900473e-35, 5.621577591925654, 0.0], [0.0, 0.0, 4.9321160344378265]])
forces = [[ 3.95397279e-09 -4.21208810e-10 5.86276652e-09]
[-3.95397279e-09 4.21208810e-10 5.86276652e-09]
[-3.95397279e-09 -4.21208810e-10 -5.86276652e-09]
[ 3.95397279e-09 4.21208810e-10 -5.86276652e-09]
[-3.95397279e-09 4.21208810e-10 -5.86276652e-09]
[ 3.95397279e-09 -4.21208810e-10 -5.86276652e-09]
[ 3.95397279e-09 4.21208810e-10 5.86276652e-09]
[-3.95397279e-09 -4.21208810e-10 5.86276652e-09]
[-1.37538545e-45 -7.15304973e-10 0.00000000e+00]
[ 8.39381189e-31 7.15304973e-10 3.89075352e-30]
[-4.19690595e-31 7.15304973e-10 1.55630141e-29]
[-1.37538545e-45 -7.15304973e-10 -7.78150704e-30]]
stress = [3.76169121e-10 4.06146132e-10 2.04671069e-10 0.00000000e+00
0.00000000e+00 6.39071274e-46]
energy per atom = -5.898096385461321
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0