element(s):
['Mo', 'S']
AFLOW prototype label:
AB2_hP6_194_b_f
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2004', '4.2961505', '0.13586689']
model name:
SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mo', 'S']
representative atom coordinates =  [[0.         0.         0.25      ]
 [0.33333333 0.66666667 0.63586689]]
spacegroup =  194
cell =  [[3.2004, 0, 0], [-1.6002, 2.7716277022717, 0], [0, 0, 13.7494]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:16:52      -27.582448         1.020217
BFGS:    1 14:16:52      -27.598768         0.951462
BFGS:    2 14:16:52      -27.648815         0.747049
BFGS:    3 14:16:52      -27.690099         0.561444
BFGS:    4 14:16:52      -27.722365         0.383494
BFGS:    5 14:16:52      -27.744436         0.207232
BFGS:    6 14:16:52      -27.755369         0.165160
BFGS:    7 14:16:52      -27.757617         0.165265
BFGS:    8 14:16:52      -27.759434         0.144591
BFGS:    9 14:16:52      -27.761542         0.097010
BFGS:   10 14:16:53      -27.763087         0.074298
BFGS:   11 14:16:53      -27.763857         0.071850
BFGS:   12 14:16:53      -27.764309         0.043860
BFGS:   13 14:16:53      -27.764500         0.009590
BFGS:   14 14:16:53      -27.764516         0.001761
BFGS:   15 14:16:53      -27.764517         0.000110
BFGS:   16 14:16:53      -27.764517         0.000010
BFGS:   17 14:16:53      -27.764517         0.000000
BFGS:   18 14:16:53      -27.764517         0.000000
Minimization converged after 18 steps.
Maximum force component: 8.294559716545796e-10 eV/Angstrom
Maximum stress component: 1.0969480322820312e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'S', 'S', 'S', 'S']
basis =  [[3.35719962e-35 0.00000000e+00 2.50000000e-01]
 [0.00000000e+00 2.09942535e-35 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 6.41240916e-01]
 [6.66666667e-01 3.33333333e-01 1.41240916e-01]
 [6.66666667e-01 3.33333333e-01 3.58759084e-01]
 [3.33333333e-01 6.66666667e-01 8.58759084e-01]]
cellpar =  Cell([[3.2030460612446507, 2.3001019262200724e-18, -9.477735218139832e-37], [-1.6015230306223254, 2.7739192585295536, -2.6022472740181686e-37], [3.2219244266795543e-37, 7.897913262945786e-37, 14.636365255056253]])
forces =  [[ 1.44762167e-31 -6.83823893e-32 -2.47375268e-68]
 [-1.31601970e-31  4.55882595e-32  2.68758717e-68]
 [ 3.37230047e-32 -1.28216980e-32  8.29455972e-10]
 [-4.60606893e-32 -1.13970649e-32  8.29455972e-10]
 [-1.31601970e-32  2.27941298e-32 -8.29455972e-10]
 [ 3.29004924e-32 -5.69853244e-32 -8.29455972e-10]]
stress =  [ 1.09694803e-10  1.09694803e-10  4.06127084e-11  5.56589283e-34
  2.62920250e-34 -1.60850577e-26]
energy per atom =  -4.627419497540331
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0