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 14:25:36      -26.982737         3.886936
BFGS:    1 14:25:36      -27.507496         4.267899
BFGS:    2 14:25:36      -28.070546         4.466867
BFGS:    3 14:25:36      -28.658256         4.465099
BFGS:    4 14:25:36      -29.257466         4.285965
BFGS:    5 14:25:36      -29.855176         4.004270
BFGS:    6 14:25:36      -30.421858         3.780412
BFGS:    7 14:25:36      -30.927177         3.592507
BFGS:    8 14:25:36      -31.372317         3.449462
BFGS:    9 14:25:36      -31.751604         3.390011
BFGS:   10 14:25:37      -32.064778         3.399645
BFGS:   11 14:25:37      -32.322522         3.434604
BFGS:   12 14:25:37      -32.539314         3.420877
BFGS:   13 14:25:37      -32.724586         3.280068
BFGS:   14 14:25:37      -32.880815         2.951928
BFGS:   15 14:25:37      -33.006288         2.403138
BFGS:   16 14:25:37      -33.098899         1.630602
BFGS:   17 14:25:37      -33.160740         1.360172
BFGS:   18 14:25:37      -33.204576         1.298706
BFGS:   19 14:25:37      -33.242886         0.860446
BFGS:   20 14:25:37      -33.270851         0.169590
BFGS:   21 14:25:37      -33.272083         0.020066
BFGS:   22 14:25:37      -33.272094         0.001285
BFGS:   23 14:25:37      -33.272094         0.000130
BFGS:   24 14:25:37      -33.272094         0.000004
BFGS:   25 14:25:37      -33.272094         0.000000
BFGS:   26 14:25:37      -33.272094         0.000000
Minimization converged after 26 steps.
Maximum force component: 8.493640200949087e-32 eV/Angstrom
Maximum stress component: 9.373174586070144e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Mo', 'Mo']
basis =  [[0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.33333333 0.66666667 0.25      ]
 [0.66666667 0.33333333 0.75      ]]
cellpar =  Cell([[2.4320680882121177, -4.8480724649214556e-18, -1.580919485780132e-30], [-1.2160340441060589, 2.1062327481251484, -3.1618433844466174e-30], [-5.346849959995715e-30, -1.543514010667671e-29, 7.7477339257267115]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 7.24457547e-32 -3.02882102e-32 -5.57072797e-32]
 [-8.49364020e-32  4.32688717e-32 -2.59818735e-62]]
stress =  [ 2.33385916e-12  2.33385916e-12  9.37317459e-11 -2.01420511e-33
 -3.48873412e-33  1.17065463e-28]
energy per atom =  -8.318023414837056
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0