element(s):
['Mo']
AFLOW prototype label:
A_hP4_194_ac
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:
['2.7695', '3.5762773']
model name:
SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mo', 'Mo']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.7695, 0, 0], [-1.38475, 2.398457355781, 0], [0, 0, 9.9045]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:20:37      -26.982737        3.8869
BFGS:    1 15:20:37      -27.507496        4.2679
BFGS:    2 15:20:37      -28.070546        4.4669
BFGS:    3 15:20:38      -28.658256        4.4651
BFGS:    4 15:20:38      -29.257466        4.2860
BFGS:    5 15:20:38      -29.855176        4.0043
BFGS:    6 15:20:38      -30.421858        3.7804
BFGS:    7 15:20:38      -30.927177        3.5925
BFGS:    8 15:20:38      -31.372317        3.4495
BFGS:    9 15:20:38      -31.751604        3.3900
BFGS:   10 15:20:38      -32.064778        3.3996
BFGS:   11 15:20:38      -32.322522        3.4346
BFGS:   12 15:20:38      -32.539314        3.4209
BFGS:   13 15:20:38      -32.724586        3.2801
BFGS:   14 15:20:38      -32.880815        2.9519
BFGS:   15 15:20:38      -33.006288        2.4031
BFGS:   16 15:20:38      -33.098899        1.6306
BFGS:   17 15:20:38      -33.160740        1.3602
BFGS:   18 15:20:38      -33.204576        1.2987
BFGS:   19 15:20:38      -33.242886        0.8604
BFGS:   20 15:20:38      -33.270851        0.1696
BFGS:   21 15:20:38      -33.272083        0.0201
BFGS:   22 15:20:38      -33.272094        0.0013
BFGS:   23 15:20:38      -33.272094        0.0001
BFGS:   24 15:20:38      -33.272094        0.0000
BFGS:   25 15:20:38      -33.272094        0.0000
BFGS:   26 15:20:38      -33.272094        0.0000
Minimization converged after 26 steps.
Maximum force component: 1.384603893576786e-31 eV/Angstrom
Maximum stress component: 9.37301793207727e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Mo', 'Mo']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [6.58459327e-43 1.02191671e-42 5.00000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[2.4320680882121173, 5.668479894430676e-19, 8.35533760623605e-28], [-1.2160340441060586, 2.1062327481251475, 1.67106751141071e-27], [2.8258739993871244e-27, 8.157595482345995e-27, 7.747733925726711]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 3.99700715e-32  9.31592122e-51  7.95818281e-33]
 [-1.19910215e-31  1.38460389e-31  9.61216542e-59]]
stress =  [ 2.33133032e-12  2.33133032e-12  9.37301793e-11 -1.08836444e-35
 -3.77020502e-36 -1.02375798e-28]
energy per atom =  -8.318023414837057
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0