element(s):
['Mo', 'Se']
AFLOW prototype label:
AB2_hP6_194_b_f
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.333', '4.2328533', '0.63095083']
model name:
Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mo', 'Se']
representative atom coordinates =  [[0.         0.         0.25      ]
 [0.33333333 0.66666667 0.63095083]]
spacegroup =  194
cell =  [[3.333, 0, 0], [-1.6665, 2.8864626708135, 0], [0, 0, 14.1081]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:16:37      -30.985593         1.257323
BFGS:    1 14:16:37      -31.062224         1.171846
BFGS:    2 14:16:37      -31.181812         0.929707
BFGS:    3 14:16:37      -31.246387         0.696385
BFGS:    4 14:16:37      -31.292721         0.566013
BFGS:    5 14:16:37      -31.322316         0.373586
BFGS:    6 14:16:37      -31.323935         0.380600
BFGS:    7 14:16:37      -31.333040         0.297714
BFGS:    8 14:16:38      -31.295932         1.650187
BFGS:    9 14:16:38      -31.337238         0.195915
BFGS:   10 14:16:38      -31.337864         0.003035
BFGS:   11 14:16:38      -31.337865         0.000760
BFGS:   12 14:16:38      -31.337865         0.000001
BFGS:   13 14:16:38      -31.337865         0.000000
Minimization converged after 13 steps.
Maximum force component: 2.1211937501625084e-10 eV/Angstrom
Maximum stress component: 3.587684895625659e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Se', 'Se', 'Se', 'Se']
basis =  [[0.00000000e+00 1.40863406e-35 2.50000000e-01]
 [1.92154143e-35 3.62737984e-35 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 6.28725106e-01]
 [6.66666667e-01 3.33333333e-01 1.28725106e-01]
 [6.66666667e-01 3.33333333e-01 3.71274894e-01]
 [3.33333333e-01 6.66666667e-01 8.71274894e-01]]
cellpar =  Cell([[3.2226365781633235, -1.736267036357681e-17, 2.349832774686064e-37], [-1.6113182890816617, 2.7908851438543927, 1.924331854196765e-37], [-1.630570352669543e-36, -4.419840989202191e-35, 14.18940947946114]])
forces =  [[-2.11851001e-31 -3.66936697e-31 -5.61953563e-68]
 [ 1.05925500e-31  5.50405045e-31  6.88456077e-68]
 [ 6.88515752e-31 -1.83468348e-31 -2.12119375e-10]
 [-1.58888251e-31  2.75202523e-31 -2.12119375e-10]
 [-8.47404003e-31 -6.56162348e-46  2.12119375e-10]
 [ 2.11851001e-31 -3.66936697e-31  2.12119375e-10]]
stress =  [-3.58768490e-11 -3.58768490e-11 -1.14408410e-11  3.32003680e-33
 -5.75047242e-33 -1.11189007e-26]
energy per atom =  -5.222977564890455
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0