element(s):
['Mo', 'Se']
AFLOW prototype label:
AB2_hP6_194_c_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:
['3.3324', '4.1318569', '0.62815238']
model name:
Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mo', 'Se']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.33333333 0.66666667 0.62815238]]
spacegroup =  194
cell =  [[3.3324, 0, 0], [-1.6662, 2.8859430555713, 0], [0, 0, 13.769]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:26:57      -30.953429        1.3724
BFGS:    1 13:26:57      -31.020345        1.1156
BFGS:    2 13:26:57      -31.151431        0.8611
BFGS:    3 13:26:57      -31.242792        0.6434
BFGS:    4 13:26:57      -31.303472        0.4688
BFGS:    5 13:26:57      -31.328270        0.4815
BFGS:    6 13:26:57      -31.326764        0.3403
BFGS:    7 13:26:57      -31.333156        0.2981
BFGS:    8 13:26:57      -31.175296        3.2231
BFGS:    9 13:26:57      -31.336965        0.2076
BFGS:   10 13:26:57      -31.337809        0.0211
BFGS:   11 13:26:57      -31.337854        0.0092
BFGS:   12 13:26:57      -31.337865        0.0002
BFGS:   13 13:26:57      -31.337865        0.0000
BFGS:   14 13:26:57      -31.337865        0.0000
Minimization converged after 14 steps.
Maximum force component: 6.435462872236149e-11 eV/Angstrom
Maximum stress component: 1.9295932223335994e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Se', 'Se', 'Se', 'Se']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.33333333 0.66666667 0.62851934]
 [0.66666666 0.33333334 0.12851934]
 [0.66666666 0.33333334 0.37148066]
 [0.33333333 0.66666667 0.87148066]]
cellpar =  Cell([[3.2226365781632618, -2.971879656996756e-18, -3.8146926274839754e-36], [-1.6113182890816309, 2.7908851438543403, -8.903041208600517e-36], [-1.333105976237796e-35, -4.1158389306651503e-35, 14.16537560284558]])
forces =  [[-4.23702001e-31  3.66936697e-31 -2.79362776e-30]
 [-2.11851001e-31  1.95366640e-49  2.50771823e-67]
 [ 3.70739251e-31 -4.58670871e-31  6.43546287e-11]
 [-4.55148634e-31  5.44671659e-32  6.43546287e-11]
 [-5.82590252e-31  9.17341742e-32 -6.43546287e-11]
 [ 4.23702001e-31  1.86595686e-46 -6.43546287e-11]]
stress =  [-1.92959322e-11 -1.92959322e-11  3.47682817e-12  1.99540187e-32
  1.41996400e-45  2.08372302e-28]
energy per atom =  -5.222977564890449
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0