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 15:25:49      -25.069363         3.372788
BFGS:    1 15:25:49      -25.255686         3.071393
BFGS:    2 15:25:49      -25.422135         2.718895
BFGS:    3 15:25:50      -25.561295         2.324242
BFGS:    4 15:25:50      -25.672989         1.886274
BFGS:    5 15:25:50      -25.757092         1.410663
BFGS:    6 15:25:50      -25.814084         0.899613
BFGS:    7 15:25:50      -25.845108         0.356876
BFGS:    8 15:25:50      -25.854693         0.378877
BFGS:    9 15:25:50      -25.859476         0.307758
BFGS:   10 15:25:50      -25.866248         0.086580
BFGS:   11 15:25:50      -25.866773         0.022955
BFGS:   12 15:25:50      -25.866796         0.002198
BFGS:   13 15:25:50      -25.866796         0.000160
BFGS:   14 15:25:50      -25.866796         0.000007
BFGS:   15 15:25:50      -25.866796         0.000000
BFGS:   16 15:25:50      -25.866796         0.000000
Minimization converged after 16 steps.
Maximum force component: 1.581748290514644e-31 eV/Angstrom
Maximum stress component: 1.177273642328217e-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, -1.1457927046481522e-17, -1.4481442149751744e-34], [-1.3749285736325925, 2.381446146309858, -2.9147275572991622e-34], [-4.9332643993737755e-34, -1.4279677857690123e-33, 8.915177475744077]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.58174829e-31  1.17414360e-31  9.61520407e-32]
 [ 1.58174829e-31 -1.17414360e-31  9.61078155e-66]]
stress =  [-2.53830383e-11 -2.53830383e-11  1.17727364e-10 -2.27387357e-33
 -2.51391354e-34  1.27486711e-27]
energy per atom =  -6.466699007556552
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0