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 13:25:23      -27.582448        1.0202
BFGS:    1 13:25:23      -27.598768        0.9515
BFGS:    2 13:25:23      -27.648815        0.7470
BFGS:    3 13:25:23      -27.690099        0.5614
BFGS:    4 13:25:23      -27.722365        0.3835
BFGS:    5 13:25:23      -27.744436        0.2072
BFGS:    6 13:25:23      -27.755369        0.1652
BFGS:    7 13:25:23      -27.757617        0.1653
BFGS:    8 13:25:23      -27.759434        0.1446
BFGS:    9 13:25:23      -27.761542        0.0970
BFGS:   10 13:25:23      -27.763087        0.0743
BFGS:   11 13:25:23      -27.763857        0.0719
BFGS:   12 13:25:23      -27.764309        0.0439
BFGS:   13 13:25:23      -27.764500        0.0096
BFGS:   14 13:25:23      -27.764516        0.0018
BFGS:   15 13:25:23      -27.764517        0.0001
BFGS:   16 13:25:23      -27.764517        0.0000
BFGS:   17 13:25:23      -27.764517        0.0000
BFGS:   18 13:25:23      -27.764517        0.0000
Minimization converged after 18 steps.
Maximum force component: 8.294670535325259e-10 eV/Angstrom
Maximum stress component: 1.0969515240332978e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'S', 'S', 'S', 'S']
basis =  [[0.00000000e+00 4.46589895e-36 2.50000000e-01]
 [2.70040440e-35 0.00000000e+00 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, 2.8821752673154353e-18, -3.3823969139926747e-37], [-1.6015230306223254, 2.7739192585295545, 1.624061792176202e-36], [-2.3821735449217513e-37, -2.1574889187795377e-36, 14.636365255056216]])
forces =  [[ 2.63203939e-32 -4.55882595e-32 -1.20271420e-31]
 [-1.57922363e-31  9.11765191e-32  6.44992885e-68]
 [ 6.58009848e-32  2.27941298e-32  8.29467054e-10]
 [-8.55412802e-32  7.97794542e-32  8.29467054e-10]
 [-1.38182068e-31  7.97794542e-32 -8.29467054e-10]
 [ 3.61905416e-32 -6.26838568e-32 -8.29467054e-10]]
stress =  [1.09695152e-10 1.09695152e-10 4.06132624e-11 2.01574802e-45
 7.06127559e-46 4.22704836e-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