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:
SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000
==== 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 16:28:45      -37.388525         5.780197
BFGS:    1 16:28:45      -38.244913         5.648210
BFGS:    2 16:28:45      -39.086452         5.585077
BFGS:    3 16:28:45      -39.924416         5.601049
BFGS:    4 16:28:45      -40.770537         5.691964
BFGS:    5 16:28:45      -41.634892         5.840234
BFGS:    6 16:28:45      -42.524064         6.017368
BFGS:    7 16:28:45      -43.439741         6.187159
BFGS:    8 16:28:45      -44.377876         6.310399
BFGS:    9 16:28:45      -45.328790         6.352633
BFGS:   10 16:28:45      -46.278420         6.290269
BFGS:   11 16:28:45      -47.209893         6.108344
BFGS:   12 16:28:46      -48.104199         5.791607
BFGS:   13 16:28:46      -48.939431         5.315489
BFGS:   14 16:28:46      -49.688956         4.641073
BFGS:   15 16:28:46      -50.319199         3.715415
BFGS:   16 16:28:46      -50.788216         2.483284
BFGS:   17 16:28:46      -51.047163         0.911950
BFGS:   18 16:28:46      -51.080861         0.156696
BFGS:   19 16:28:46      -51.081813         0.007088
BFGS:   20 16:28:46      -51.081815         0.000050
BFGS:   21 16:28:46      -51.081815         0.000000
BFGS:   22 16:28:46      -51.081815         0.000000
Minimization converged after 22 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.118089425281053e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Mo', 'Mo']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.17427308e-48 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 3.91682217e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.146926542852604, 4.419813337285773e-32, 6.665890795519181e-33], [2.2472808268452094e-32, 3.1469265428526034, 8.3665125270047e-17], [1.0527166436070403e-32, 8.366512527004697e-17, 3.146926542852603]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 4.11808943e-15  4.11808943e-15  4.11808943e-15 -4.36395213e-31
  1.81511460e-33 -1.27587197e-49]
energy per atom =  -12.77045382012859
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0