element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tP24_132_fil_n
Parameter names:
['a', 'c/a', 'x2', 'x3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.2344', '0.67521617', '0.26607133', '0.23651042', '0.0687953', '0.31384186']
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. 0.5 0. ]
[0.26607133 0.26607133 0. ]
[0.23651042 0. 0.25 ]
[0.0687953 0.31384186 0. ]]
spacegroup = 132
cell = [[8.2344, 0, 0], [0, 8.2344, 0], [0, 0, 5.56]]
=========================================
Step Time Energy fmax
BFGS: 0 16:18:10 -148.209982 13.452237
BFGS: 1 16:18:10 -154.028433 26.929841
BFGS: 2 16:18:11 -149.545061 38.359170
BFGS: 3 16:18:11 -151.433182 8.220083
BFGS: 4 16:18:11 -153.827033 5.782770
BFGS: 5 16:18:11 -154.769183 1.657821
BFGS: 6 16:18:11 -154.990707 3.124856
BFGS: 7 16:18:11 -154.924186 2.077349
BFGS: 8 16:18:12 -155.016368 2.821322
BFGS: 9 16:18:12 -153.689446 43.433433
BFGS: 10 16:18:12 -155.071902 2.874324
BFGS: 11 16:18:12 -155.095609 2.747262
BFGS: 12 16:18:12 -155.129764 1.966596
BFGS: 13 16:18:13 -155.140488 0.985130
BFGS: 14 16:18:13 -155.147563 0.389117
BFGS: 15 16:18:14 -155.162733 1.733362
BFGS: 16 16:18:14 -155.170874 1.390039
BFGS: 17 16:18:15 -155.188162 0.857964
BFGS: 18 16:18:15 -155.196432 0.826080
BFGS: 19 16:18:15 -155.203085 0.785296
BFGS: 20 16:18:16 -155.214891 0.865314
BFGS: 21 16:18:16 -155.227380 0.684411
BFGS: 22 16:18:16 -155.236300 0.429302
BFGS: 23 16:18:16 -155.242293 0.077323
BFGS: 24 16:18:16 -155.242047 0.070503
BFGS: 25 16:18:17 -155.241262 0.036648
BFGS: 26 16:18:17 -155.240891 0.038103
BFGS: 27 16:18:17 -155.240857 0.034644
BFGS: 28 16:18:18 -155.241011 0.032508
BFGS: 29 16:18:18 -155.241564 0.036914
BFGS: 30 16:18:18 -155.242626 0.041414
BFGS: 31 16:18:19 -155.243840 0.028203
BFGS: 32 16:18:19 -155.244380 0.009262
BFGS: 33 16:18:19 -155.244394 0.001643
BFGS: 34 16:18:19 -155.244361 0.000407
BFGS: 35 16:18:20 -155.244356 0.000097
BFGS: 36 16:18:20 -155.244356 0.000022
BFGS: 37 16:18:20 -155.244356 0.000001
BFGS: 38 16:18:21 -155.244356 0.000000
BFGS: 39 16:18:21 -155.244356 0.000000
Minimization converged after 39 steps.
Maximum force component: 9.049295750383499e-09 eV/Angstrom
Maximum stress component: 4.0138834319436886e-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 = [[2.06462549e-50 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[1.70331603e-48 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 2.58078186e-51 0.00000000e+00]
[2.61812986e-01 2.61812986e-01 0.00000000e+00]
[7.38187014e-01 7.38187014e-01 1.40970842e-33]
[7.38187014e-01 2.61812986e-01 5.00000000e-01]
[2.61812986e-01 7.38187014e-01 5.00000000e-01]
[2.44448194e-01 0.00000000e+00 2.50000000e-01]
[7.55551806e-01 0.00000000e+00 2.50000000e-01]
[3.01376809e-34 2.44448194e-01 7.50000000e-01]
[1.23016019e-34 7.55551806e-01 7.50000000e-01]
[7.55551806e-01 0.00000000e+00 7.50000000e-01]
[2.44448194e-01 0.00000000e+00 7.50000000e-01]
[0.00000000e+00 7.55551806e-01 2.50000000e-01]
[2.85296703e-34 2.44448194e-01 2.50000000e-01]
[6.81645365e-02 3.20302513e-01 7.04854212e-34]
[9.31835464e-01 6.79697487e-01 0.00000000e+00]
[6.79697487e-01 6.81645365e-02 5.00000000e-01]
[3.20302513e-01 9.31835464e-01 5.00000000e-01]
[9.31835464e-01 3.20302513e-01 5.00000000e-01]
[6.81645365e-02 6.79697487e-01 5.00000000e-01]
[3.20302513e-01 6.81645365e-02 1.14538809e-33]
[6.79697487e-01 9.31835464e-01 0.00000000e+00]]
cellpar = Cell([[8.285131729908617, -1.1412358161726e-34, -3.6178059514173356e-33], [4.172170116254071e-34, 8.285131729908615, 6.785460869810238e-18], [9.516768693167751e-32, 4.586996987730938e-18, 5.464761115253569]])
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]
[ 5.03246454e-10 5.03246454e-10 4.12222437e-28]
[-5.03246454e-10 -5.03246454e-10 -4.12155079e-28]
[-5.03246454e-10 5.03246454e-10 4.12155079e-28]
[ 5.03246454e-10 -5.03246454e-10 -4.12104560e-28]
[ 5.04181114e-10 -6.94394023e-45 1.07773410e-30]
[-5.04181114e-10 1.63395413e-30 1.41452601e-30]
[-2.04244266e-31 5.04181114e-10 4.11842824e-28]
[-8.16977065e-31 -5.04181114e-10 -4.17770361e-28]
[-5.04181114e-10 6.94303560e-45 -2.15546820e-30]
[ 5.04181114e-10 -6.94303560e-45 2.15546820e-30]
[ 2.04244266e-31 -5.04181114e-10 -4.10091506e-28]
[-8.16977065e-31 5.04181114e-10 4.13459425e-28]
[-9.04929575e-09 -3.67409641e-10 -3.02118196e-28]
[ 9.04929575e-09 3.67409641e-10 3.01983479e-28]
[ 3.67409641e-10 -9.04929575e-09 -7.41238322e-27]
[-3.67409641e-10 9.04929575e-09 7.40915001e-27]
[ 9.04929575e-09 -3.67409641e-10 -3.01444612e-28]
[-9.04929575e-09 3.67409641e-10 3.03600081e-28]
[-3.67409641e-10 -9.04929575e-09 -7.41346095e-27]
[ 3.67409641e-10 9.04929575e-09 7.41346095e-27]]
stress = [-8.57982496e-11 -8.57982496e-11 4.01388343e-10 -2.46954071e-26
8.71163835e-33 -3.29243213e-49]
energy per atom = -6.37250173732937
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0