element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tP3_123_h_a
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4116', '2.3361254', '0.80662489']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Si']
representative atom coordinates =  [[0.5        0.5        0.80662489]
 [0.         0.         0.        ]]
spacegroup =  123
cell =  [[2.4116, 0, 0], [0, 2.4116, 0], [0, 0, 5.6338]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:42:15        5.930583        8.2621
BFGS:    1 15:42:15        4.507098        7.0439
BFGS:    2 15:42:15        3.209188        6.2102
BFGS:    3 15:42:15        1.942289        6.6171
BFGS:    4 15:42:15        0.288756       12.9015
BFGS:    5 15:42:15       -3.099605       28.9087
BFGS:    6 15:42:15       -6.844431       11.9565
BFGS:    7 15:42:15       -7.643831        4.0382
BFGS:    8 15:42:15       -8.327447        6.4750
BFGS:    9 15:42:16       -8.988903        8.0832
BFGS:   10 15:42:16       -9.623580        9.2395
BFGS:   11 15:42:16      -10.193470       10.0523
BFGS:   12 15:42:16      -10.746090       10.7957
BFGS:   13 15:42:16      -11.293370       11.4258
BFGS:   14 15:42:16      -11.837079       11.8508
BFGS:   15 15:42:16      -12.362197       12.2810
BFGS:   16 15:42:16      -12.825074       12.2827
BFGS:   17 15:42:16      -13.187797       11.2534
BFGS:   18 15:42:16      -13.466822        7.5061
BFGS:   19 15:42:16      -13.728904        7.8969
BFGS:   20 15:42:16      -14.263618        4.8913
BFGS:   21 15:42:16      -14.278654        6.7366
BFGS:   22 15:42:16      -14.363244        1.4330
BFGS:   23 15:42:16      -14.369432        0.5129
BFGS:   24 15:42:16      -14.370373        0.0698
BFGS:   25 15:42:16      -14.370403        0.0459
BFGS:   26 15:42:16      -14.370457        0.0531
BFGS:   27 15:42:16      -14.370555        0.1156
BFGS:   28 15:42:16      -14.370819        0.2191
BFGS:   29 15:42:16      -14.371301        0.3268
BFGS:   30 15:42:16      -14.371950        0.3589
BFGS:   31 15:42:16      -14.372605        0.2266
BFGS:   32 15:42:16      -14.372886        0.0244
BFGS:   33 15:42:17      -14.372892        0.0017
BFGS:   34 15:42:17      -14.372892        0.0000
BFGS:   35 15:42:17      -14.372892        0.0000
BFGS:   36 15:42:17      -14.372892        0.0000
BFGS:   37 15:42:17      -14.372892        0.0000
Minimization converged after 37 steps.
Maximum force component: 4.102596210926762e-10 eV/Angstrom
Maximum stress component: 1.950645122494272e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'Si']
basis =  [[0.5        0.5        0.84866808]
 [0.5        0.5        0.15133192]
 [0.         0.         0.        ]]
cellpar =  Cell([[2.9443969262733414, -3.992361610484202e-35, -4.165092378915002e-32], [5.819178434264867e-35, 2.9443969262733414, 3.587878437793551e-17], [2.599363940190208e-32, 8.128904468803279e-17, 5.402910336632103]])
forces =  [[ 1.97377709e-42  6.17252751e-27  4.10259621e-10]
 [-9.29087850e-30 -6.16323663e-27 -4.10259621e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-1.95064512e-10 -1.95064512e-10 -8.09888793e-12 -1.27011974e-26
  8.07265858e-43  8.92377349e-59]
energy per atom =  -4.6949510234635605
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0