element(s):
['H', 'Na']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.7821']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['H', 'Na']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[4.7821, 0, 0], [0, 4.7821, 0], [0, 0, 4.7821]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:10:28       -8.049111         1.360258
BFGS:    1 12:10:28       -8.131036         1.453460
BFGS:    2 12:10:29       -8.282766         0.567992
BFGS:    3 12:10:29       -8.276927         0.779979
BFGS:    4 12:10:29       -8.287429         0.042428
BFGS:    5 12:10:29       -8.287456         0.005469
BFGS:    6 12:10:30       -8.287456         0.000015
BFGS:    7 12:10:30       -8.287456         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.6828326916841055e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.02990708e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 2.02990708e-35]
 [0.00000000e+00 2.02990708e-35 5.00000000e-01]]
cellpar =  Cell([[4.74388694700129, 1.1800230472249477e-32, -1.9785664939198057e-32], [1.732266385179422e-32, 4.74388694700129, -9.563250859498217e-19], [-9.507300906940248e-33, -9.563250859498259e-19, 4.74388694700129]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.68283269e-10  3.68283269e-10  3.68283269e-10  8.21278777e-26
 -4.56426185e-35 -1.40042983e-50]
energy per atom =  -1.03593204339398
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0