element(s):
['Mo']
AFLOW prototype label:
A_hP4_194_ac
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.7695', '3.5762773']
model name:
Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mo', 'Mo']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.7695, 0, 0], [-1.38475, 2.398457355781, 0], [0, 0, 9.9045]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:20:23      -25.069363        3.3728
BFGS:    1 15:20:23      -25.255686        3.0714
BFGS:    2 15:20:23      -25.422135        2.7189
BFGS:    3 15:20:23      -25.561295        2.3242
BFGS:    4 15:20:23      -25.672989        1.8863
BFGS:    5 15:20:23      -25.757092        1.4107
BFGS:    6 15:20:23      -25.814084        0.8996
BFGS:    7 15:20:23      -25.845108        0.3569
BFGS:    8 15:20:23      -25.854693        0.3789
BFGS:    9 15:20:23      -25.859476        0.3078
BFGS:   10 15:20:23      -25.866248        0.0866
BFGS:   11 15:20:23      -25.866773        0.0230
BFGS:   12 15:20:23      -25.866796        0.0022
BFGS:   13 15:20:23      -25.866796        0.0002
BFGS:   14 15:20:23      -25.866796        0.0000
BFGS:   15 15:20:23      -25.866796        0.0000
BFGS:   16 15:20:23      -25.866796        0.0000
Minimization converged after 16 steps.
Maximum force component: 2.0146141851806228e-31 eV/Angstrom
Maximum stress component: 1.1772698960884932e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Mo', 'Mo']
basis =  [[0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.33333333 0.66666667 0.25      ]
 [0.66666667 0.33333333 0.75      ]]
cellpar =  Cell([[2.749857147265185, -1.3314389406156659e-17, 1.9980152004796266e-33], [-1.3749285736325925, 2.3814461463098566, 3.993229136460125e-33], [6.763827392188619e-33, 1.9495094363930175e-32, 8.915177475744077]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.47148170e-32  3.66919876e-33 -2.01461419e-31]
 [ 1.41227526e-33 -2.44613250e-33 -4.10169577e-66]]
stress =  [-2.53838311e-11 -2.53838311e-11  1.17726990e-10 -7.74084650e-34
 -1.06375168e-41 -6.89929314e-27]
energy per atom =  -6.466699007556551
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0