element(s):
['Mo']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.028']
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 =  225
cell =  [[4.028, 0, 0], [0, 4.028, 0], [0, 0, 4.028]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:28:31      -25.336391         1.915263
BFGS:    1 16:28:32      -25.481538         1.616877
BFGS:    2 16:28:32      -25.678906         0.998090
BFGS:    3 16:28:32      -25.775624         0.272419
BFGS:    4 16:28:32      -25.782512         0.030734
BFGS:    5 16:28:32      -25.782597         0.000812
BFGS:    6 16:28:32      -25.782597         0.000002
BFGS:    7 16:28:32      -25.782597         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.168892756555189e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Mo', 'Mo']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.8827128436072047, -3.786209584563714e-33, -7.613188581171215e-34], [-7.979208521946741e-33, 3.8827128436072047, -6.186730053215382e-18], [-5.17904431942567e-34, -6.186730053215378e-18, 3.8827128436072047]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.16889276e-11 -1.16889276e-11 -1.16889276e-11 -1.23664033e-28
 -3.40673752e-35  6.92423289e-52]
energy per atom =  -6.445649260395125
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0