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_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000
==== 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 10:47:35      -36.924747         7.730919
BFGS:    1 10:47:35      -37.637576         7.567272
BFGS:    2 10:47:35      -38.356441         7.404822
BFGS:    3 10:47:35      -39.088289         7.254505
BFGS:    4 10:47:35      -39.839481         7.127674
BFGS:    5 10:47:35      -40.629395         7.130770
BFGS:    6 10:47:35      -41.431437         7.156967
BFGS:    7 10:47:35      -42.264054         7.187117
BFGS:    8 10:47:35      -43.116482         7.214464
BFGS:    9 10:47:35      -43.977220         7.227657
BFGS:   10 10:47:35      -44.838551         7.213243
BFGS:   11 10:47:35      -45.723749         7.138483
BFGS:   12 10:47:36      -46.562697         6.987770
BFGS:   13 10:47:36      -47.278363         6.788877
BFGS:   14 10:47:36      -47.890547         6.561150
BFGS:   15 10:47:36      -48.421804         6.312789
BFGS:   16 10:47:36      -48.891996         6.038849
BFGS:   17 10:47:36      -49.316947         5.722213
BFGS:   18 10:47:36      -49.708073         5.334718
BFGS:   19 10:47:36      -50.071951         4.837132
BFGS:   20 10:47:36      -50.409038         4.177677
BFGS:   21 10:47:36      -50.710654         3.289569
BFGS:   22 10:47:36      -50.953051         2.087984
BFGS:   23 10:47:36      -51.087042         0.462802
BFGS:   24 10:47:36      -51.093671         0.064211
BFGS:   25 10:47:36      -51.093780         0.025538
BFGS:   26 10:47:36      -51.093797         0.022127
BFGS:   27 10:47:37      -51.093805         0.001048
BFGS:   28 10:47:37      -51.093805         0.000104
BFGS:   29 10:47:37      -51.093805         0.000001
BFGS:   30 10:47:37      -51.093805         0.000000
BFGS:   31 10:47:37      -51.093805         0.000000
Minimization converged after 31 steps.
Maximum force component: 5.915754116052279e-31 eV/Angstrom
Maximum stress component: 4.626173044446593e-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([[2.2222627360141476, 2.423721475213094e-17, 6.422283527076351e-27], [-1.1111313680070738, 1.9245359832717626, 1.2844567068445724e-26], [2.1040224304576274e-26, 6.073789581281264e-26, 7.199144885775638]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.56525050e-32  1.58144916e-32 -5.91575412e-31]
 [ 4.79351303e-32 -1.97681146e-32 -2.63869189e-59]]
stress =  [ 1.02027944e-11  1.02027944e-11  4.62617304e-11 -2.71539499e-33
  1.52479778e-33  5.19954507e-27]
energy per atom =  -12.773451297751082
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0