element(s):
['Mo']
AFLOW prototype label:
A_hP1_191_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.7779', '0.90949998']
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 =  191
cell =  [[2.7779, 0, 0], [-1.38895, 2.4057319691728, 0], [0, 0, 2.5265]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:55:20       -8.925695         7.559586
BFGS:    1 17:55:20       -9.947214         6.593841
BFGS:    2 17:55:20      -10.714467         5.025924
BFGS:    3 17:55:20      -11.203351         3.137665
BFGS:    4 17:55:20      -11.433292         1.123774
BFGS:    5 17:55:20      -11.443485         0.185784
BFGS:    6 17:55:20      -11.443933         0.025110
BFGS:    7 17:55:20      -11.443939         0.018414
BFGS:    8 17:55:20      -11.443941         0.000094
BFGS:    9 17:55:20      -11.443941         0.000002
BFGS:   10 17:55:20      -11.443941         0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.8430122725900086e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[2.2064461556486465, 9.105293424254697e-18, -2.361332093635256e-35], [-1.1032230778243233, 1.9108384228742423, -4.224215995649186e-38], [-2.1357891755099814e-35, 2.6432417126433474e-35, 2.143972847032177]])
forces =  [[0. 0. 0.]]
stress =  [-1.71582100e-10 -1.71582100e-10  1.84301227e-10  9.59705863e-45
  2.45895352e-45  3.43203680e-26]
energy per atom =  -11.443941425808077
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0