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 15:19:24      -37.388525         5.780197
BFGS:    1 15:19:24      -38.244913         5.648210
BFGS:    2 15:19:24      -39.086452         5.585077
BFGS:    3 15:19:24      -39.924416         5.601049
BFGS:    4 15:19:24      -40.770537         5.691964
BFGS:    5 15:19:24      -41.634892         5.840234
BFGS:    6 15:19:24      -42.524064         6.017368
BFGS:    7 15:19:24      -43.439741         6.187159
BFGS:    8 15:19:24      -44.377876         6.310399
BFGS:    9 15:19:24      -45.328790         6.352633
BFGS:   10 15:19:24      -46.278420         6.290269
BFGS:   11 15:19:24      -47.209893         6.108344
BFGS:   12 15:19:24      -48.104199         5.791607
BFGS:   13 15:19:24      -48.939431         5.315489
BFGS:   14 15:19:24      -49.688956         4.641073
BFGS:   15 15:19:24      -50.319199         3.715415
BFGS:   16 15:19:24      -50.788216         2.483284
BFGS:   17 15:19:24      -51.047163         0.911950
BFGS:   18 15:19:24      -51.080861         0.156696
BFGS:   19 15:19:24      -51.081813         0.007088
BFGS:   20 15:19:24      -51.081815         0.000050
BFGS:   21 15:19:24      -51.081815         0.000000
BFGS:   22 15:19:24      -51.081815         0.000000
Minimization converged after 22 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.9965273959502396e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Mo', 'Mo']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [8.69709231e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.1469265428526043, 2.925493852715506e-33, -2.2936188014731717e-32], [1.5940744106316414e-32, 3.1469265428526043, -4.842233438340882e-17], [-2.328737979431337e-32, -4.842233438340882e-17, 3.146926542852603]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 6.99652740e-15  6.99652740e-15  6.99652740e-15  2.05598885e-31
 -1.81511460e-34 -6.02364382e-50]
energy per atom =  -12.770453820128566
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0