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_WenShirodkarPlechac_2017_MoS__MO_201919462778_001
==== 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 17:05:22      -26.785381        3.5526
BFGS:    1 17:05:22      -27.370278        4.2235
BFGS:    2 17:05:22      -28.043940        4.7254
BFGS:    3 17:05:22      -28.776800        5.0062
BFGS:    4 17:05:22      -29.533176        5.0352
BFGS:    5 17:05:22      -30.274022        4.7990
BFGS:    6 17:05:22      -30.961394        4.3375
BFGS:    7 17:05:22      -31.570441        3.7780
BFGS:    8 17:05:22      -32.094816        3.2143
BFGS:    9 17:05:22      -32.533370        2.6209
BFGS:   10 17:05:22      -32.874499        1.8955
BFGS:   11 17:05:22      -33.089549        0.9215
BFGS:   12 17:05:22      -33.136482        0.3175
BFGS:   13 17:05:22      -33.141576        0.0333
BFGS:   14 17:05:22      -33.141636        0.0010
BFGS:   15 17:05:22      -33.141636        0.0000
BFGS:   16 17:05:22      -33.141636        0.0000
Minimization converged after 16 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.0773798420232485e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Mo', 'Mo']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.98093221e-48 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([[3.437525332818326, -1.0452574130711671e-34, -1.1506419873382976e-33], [-3.015449065035532e-32, 3.4375253328183257, -2.380905113042161e-17], [-1.6810555753000407e-33, -2.3809051130421605e-17, 3.437525332818326]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.07737984e-11  3.07737984e-11  3.07737984e-11  2.42380999e-27
 -1.73851081e-34 -8.67228478e-51]
energy per atom =  -8.285408915759637
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0