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 15:20:09      -25.336391         1.915263
BFGS:    1 15:20:09      -25.481538         1.616877
BFGS:    2 15:20:09      -25.678906         0.998090
BFGS:    3 15:20:09      -25.775624         0.272419
BFGS:    4 15:20:09      -25.782512         0.030734
BFGS:    5 15:20:09      -25.782597         0.000812
BFGS:    6 15:20:09      -25.782597         0.000002
BFGS:    7 15:20:09      -25.782597         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1687592745196853e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Mo', 'Mo']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [8.81120744e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 3.96821505e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.96821505e-34]]
cellpar =  Cell([[3.882712843607206, -8.321477238591835e-33, 8.900839419528535e-35], [-1.1730326952626994e-33, 3.882712843607206, -1.0620492777087752e-17], [-1.1386919974121412e-34, -1.062049277708775e-17, 3.882712843607206]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.16875927e-11 -1.16875927e-11 -1.16875927e-11  1.76709167e-29
 -1.36269501e-34  4.90982420e-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