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 15:37:25      -59.158723         0.801735
BFGS:    1 15:37:25      -59.213895         0.673574
BFGS:    2 15:37:25      -59.349559         0.239103
BFGS:    3 15:37:25      -59.358489         0.256628
BFGS:    4 15:37:25      -59.368493         0.245889
BFGS:    5 15:37:25      -59.372819         0.253035
BFGS:    6 15:37:26      -59.395353         0.250529
BFGS:    7 15:37:26      -59.423056         0.165152
BFGS:    8 15:37:26      -59.443627         0.094822
BFGS:    9 15:37:26      -59.448907         0.074065
BFGS:   10 15:37:26      -59.449396         0.065415
BFGS:   11 15:37:26      -59.449533         0.064701
BFGS:   12 15:37:26      -59.451576         0.050430
BFGS:   13 15:37:26      -59.453490         0.063464
BFGS:   14 15:37:26      -59.455202         0.055489
BFGS:   15 15:37:26      -59.455690         0.023658
BFGS:   16 15:37:26      -59.455585         0.004384
BFGS:   17 15:37:26      -59.455524         0.000192
BFGS:   18 15:37:26      -59.455521         0.000022
BFGS:   19 15:37:26      -59.455521         0.000001
BFGS:   20 15:37:26      -59.455521         0.000000
BFGS:   21 15:37:26      -59.455521         0.000000
Minimization converged after 21 steps.
Maximum force component: 8.342455150373959e-12 eV/Angstrom
Maximum stress component: 3.1583117807430067e-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 0.00000000e+00]
 [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([[4.968237518988512, -5.819897074600363e-18, 2.4749977743010654e-38], [-2.484118759494256, 4.302619903479021, 2.0468670690168308e-38], [-1.0996008625850106e-37, 1.5863345643126266e-36, 5.61573293844222]])
forces =  [[-1.13218314e-27  8.34245515e-12  6.36813762e-50]
 [-7.22477809e-12 -4.17122758e-12 -1.84584674e-30]
 [ 7.22477809e-12 -4.17122758e-12 -7.38338695e-31]
 [ 3.24389574e-28 -8.34245515e-12 -7.38338695e-31]
 [ 7.22477809e-12  4.17122758e-12  2.21501608e-30]
 [-7.22477809e-12  4.17122758e-12 -1.47667739e-30]
 [-4.89906043e-31 -2.82847386e-31  6.64504825e-30]
 [-6.53208058e-31  7.65181546e-49 -3.25404831e-69]
 [-6.53208058e-31  7.65181546e-49  5.90670956e-30]]
stress =  [ 1.03237981e-12  1.03237981e-12 -3.15831178e-12  2.17655550e-32
 -2.29714120e-48 -2.26831576e-28]
energy per atom =  -6.510155890151862
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0