element(s):
['Mo']
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:
['3.1827']
model name:
Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mo']
representative atom coordinates =  [[0 0 0]]
spacegroup =  229
cell =  [[3.1827, 0, 0], [0, 3.1827, 0], [0, 0, 3.1827]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:15:20      -12.813009         1.636390
BFGS:    1 16:15:20      -12.909452         1.100617
BFGS:    2 16:15:20      -12.973376         0.282144
BFGS:    3 16:15:20      -12.976969         0.034476
BFGS:    4 16:15:20      -12.977026         0.000920
BFGS:    5 16:15:20      -12.977026         0.000003
BFGS:    6 16:15:20      -12.977026         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.8572029834556354e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.0829273957363266, -3.8868102816803586e-33, 4.117092019406038e-33], [-5.406366815341499e-33, 3.082927395736326, 1.1463774297331072e-19], [-3.876407777176096e-33, 1.1463774297331373e-19, 3.0829273957363266]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.85720298e-11  1.85720298e-11  1.85720298e-11 -6.90643444e-29
 -5.40359292e-34  4.66734293e-51]
energy per atom =  -6.488512864705478
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0