element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP9_180_i_d
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.1077', '1.0935059', '0.20837965']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Si']
representative atom coordinates =  [[0.20837965 0.4167593  0.        ]
 [0.5        0.         0.5       ]]
spacegroup =  180
cell =  [[5.1077, 0, 0], [-2.55385, 4.4233979549098, 0], [0, 0, 5.5853]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 22:56:12      -59.158723        0.8017
BFGS:    1 22:56:12      -59.213895        0.6736
BFGS:    2 22:56:12      -59.349559        0.2391
BFGS:    3 22:56:12      -59.358489        0.2566
BFGS:    4 22:56:12      -59.368493        0.2459
BFGS:    5 22:56:12      -59.372819        0.2530
BFGS:    6 22:56:12      -59.395353        0.2505
BFGS:    7 22:56:12      -59.423056        0.1652
BFGS:    8 22:56:12      -59.443627        0.0948
BFGS:    9 22:56:12      -59.448907        0.0741
BFGS:   10 22:56:12      -59.449396        0.0654
BFGS:   11 22:56:12      -59.449533        0.0647
BFGS:   12 22:56:12      -59.451576        0.0504
BFGS:   13 22:56:12      -59.453490        0.0635
BFGS:   14 22:56:12      -59.455202        0.0555
BFGS:   15 22:56:12      -59.455690        0.0237
BFGS:   16 22:56:12      -59.455585        0.0044
BFGS:   17 22:56:12      -59.455524        0.0002
BFGS:   18 22:56:12      -59.455521        0.0000
BFGS:   19 22:56:12      -59.455521        0.0000
BFGS:   20 22:56:12      -59.455521        0.0000
BFGS:   21 22:56:12      -59.455521        0.0000
Minimization converged after 21 steps.
Maximum force component: 8.024209387338334e-12 eV/Angstrom
Maximum stress component: 3.181807584974741e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si']
basis =  [[2.15032418e-01 4.30064837e-01 0.00000000e+00]
 [5.69935163e-01 7.84967582e-01 6.66666667e-01]
 [2.15032418e-01 7.84967582e-01 3.33333333e-01]
 [7.84967582e-01 5.69935163e-01 1.38845674e-32]
 [4.30064837e-01 2.15032418e-01 6.66666667e-01]
 [7.84967582e-01 2.15032418e-01 3.33333333e-01]
 [5.00000000e-01 5.01977455e-17 5.00000000e-01]
 [1.00000000e+00 5.00000000e-01 1.66666667e-01]
 [5.00000000e-01 5.00000000e-01 8.33333333e-01]]
cellpar =  Cell([[4.968237518988899, -9.331259589844376e-18, -1.4144255345717808e-38], [-2.4841187594944496, 4.302619903479354, 3.601534238266257e-37], [1.5097616052045294e-37, -4.216904827461434e-37, 5.615732938441845]])
forces =  [[ 2.61450312e-28  8.02420939e-12  6.58482114e-49]
 [-6.94916917e-12 -4.01210469e-12 -6.46046358e-31]
 [ 6.94916917e-12 -4.01210469e-12 -3.69169347e-31]
 [-2.61450312e-28 -8.02420939e-12 -6.58482114e-49]
 [ 6.94916917e-12  4.01210469e-12  3.09457216e-49]
 [-6.94916917e-12  4.01210469e-12  3.49024899e-49]
 [-1.98498651e-68  5.54425227e-68 -7.38338695e-31]
 [-1.98498651e-68  5.54425227e-68 -7.38338695e-31]
 [-3.26604029e-31  5.65694772e-31  4.73518260e-68]]
stress =  [ 1.02913738e-12  1.02913738e-12 -3.18180758e-12  4.83577200e-49
  1.35701085e-50 -4.67690387e-28]
energy per atom =  -6.510155890151579
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0