element(s):
['Na']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1144']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Na']
representative atom coordinates =  [[0 0 0]]
spacegroup =  229
cell =  [[4.1144, 0, 0], [0, 4.1144, 0], [0, 0, 4.1144]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:02:46        0.605137        1.1052
BFGS:    1 18:02:46        0.554493        1.0339
BFGS:    2 18:02:46        0.414875        0.8340
BFGS:    3 18:02:46        0.302550        0.6689
BFGS:    4 18:02:46        0.212756        0.5327
BFGS:    5 18:02:46        0.141521        0.4207
BFGS:    6 18:02:46        0.085530        0.3289
BFGS:    7 18:02:46        0.042022        0.2538
BFGS:    8 18:02:46        0.008695        0.1927
BFGS:    9 18:02:46       -0.016360        0.1432
BFGS:   10 18:02:46       -0.034735        0.1033
BFGS:   11 18:02:46       -0.047744        0.0714
BFGS:   12 18:02:46       -0.056479        0.0461
BFGS:   13 18:02:46       -0.061837        0.0262
BFGS:   14 18:02:46       -0.064558        0.0108
BFGS:   15 18:02:46       -0.065223        0.0022
BFGS:   16 18:02:46       -0.065256        0.0003
BFGS:   17 18:02:46       -0.065256        0.0000
BFGS:   18 18:02:46       -0.065256        0.0000
BFGS:   19 18:02:46       -0.065256        0.0000
Minimization converged after 19 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.2048562795579244e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Na', 'Na']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[5.576890353572755, -1.5819844512110783e-32, -2.276641525550927e-32], [-7.48765342877325e-33, 5.576890353572755, -7.478804288156957e-17], [7.320772487180469e-33, -7.478804288156959e-17, 5.576890353572755]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.20485628e-14 -4.20485628e-14 -4.20485628e-14 -2.16320182e-29
 -2.58015046e-37 -5.84140325e-53]
energy per atom =  -0.03262814310867421
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0