element(s):
['Mo']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1827']
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 =  229
cell =  [[3.1827, 0, 0], [0, 3.1827, 0], [0, 0, 3.1827]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:03:04      -13.682058         1.562521
BFGS:    1 17:03:04      -13.777691         1.325655
BFGS:    2 17:03:04      -13.987765         1.689838
BFGS:    3 17:03:04      -14.335171         3.052647
BFGS:    4 17:03:04      -14.911807         4.566286
BFGS:    5 17:03:04      -15.656686         5.129021
BFGS:    6 17:03:04      -16.365343         4.003791
BFGS:    7 17:03:04      -16.758087         0.890548
BFGS:    8 17:03:04      -16.769758         0.372440
BFGS:    9 17:03:04      -16.771999         0.016031
BFGS:   10 17:03:04      -16.772004         0.000258
BFGS:   11 17:03:04      -16.772004         0.000000
BFGS:   12 17:03:04      -16.772004         0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.944200452957489e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.6534432058538213, 4.237939115834375e-33, 1.747332581864133e-34], [-5.911029925266934e-33, 2.653443205853821, 1.8043340900430978e-17], [-2.5150146227982958e-33, 1.8043340900430984e-17, 2.6534432058538213]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.94420045e-13  1.94420045e-13  1.94420045e-13 -4.50668914e-30
 -4.66841654e-33 -8.15207662e-49]
energy per atom =  -8.386001817430603
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0