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 15:26:02      -36.924747         7.730919
BFGS:    1 15:26:02      -37.637576         7.567272
BFGS:    2 15:26:02      -38.356441         7.404822
BFGS:    3 15:26:02      -39.088289         7.254505
BFGS:    4 15:26:02      -39.839481         7.127674
BFGS:    5 15:26:02      -40.629395         7.130770
BFGS:    6 15:26:02      -41.431437         7.156967
BFGS:    7 15:26:02      -42.264054         7.187117
BFGS:    8 15:26:02      -43.116482         7.214464
BFGS:    9 15:26:02      -43.977220         7.227657
BFGS:   10 15:26:02      -44.838551         7.213243
BFGS:   11 15:26:02      -45.723749         7.138483
BFGS:   12 15:26:02      -46.562697         6.987770
BFGS:   13 15:26:02      -47.278363         6.788877
BFGS:   14 15:26:02      -47.890547         6.561150
BFGS:   15 15:26:02      -48.421804         6.312789
BFGS:   16 15:26:03      -48.891996         6.038849
BFGS:   17 15:26:03      -49.316947         5.722213
BFGS:   18 15:26:03      -49.708073         5.334718
BFGS:   19 15:26:03      -50.071951         4.837132
BFGS:   20 15:26:03      -50.409038         4.177677
BFGS:   21 15:26:03      -50.710654         3.289569
BFGS:   22 15:26:03      -50.953051         2.087984
BFGS:   23 15:26:03      -51.087042         0.462802
BFGS:   24 15:26:03      -51.093671         0.064211
BFGS:   25 15:26:03      -51.093780         0.025538
BFGS:   26 15:26:03      -51.093797         0.022127
BFGS:   27 15:26:03      -51.093805         0.001048
BFGS:   28 15:26:03      -51.093805         0.000104
BFGS:   29 15:26:03      -51.093805         0.000001
BFGS:   30 15:26:03      -51.093805         0.000000
BFGS:   31 15:26:03      -51.093805         0.000000
Minimization converged after 31 steps.
Maximum force component: 2.3663016464209115e-31 eV/Angstrom
Maximum stress component: 4.6262622104012603e-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([[2.222262736014147, -2.3751832466643196e-17, -1.183544801611895e-27], [-1.1111313680070736, 1.924535983271764, -2.367089600337138e-27], [-3.877444485224445e-27, -1.119321810363382e-26, 7.199144885775638]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 9.13050101e-32 -1.58144916e-32 -1.18315082e-31]
 [-1.18696513e-31  7.90724582e-32  2.36630165e-31]]
stress =  [ 1.02044456e-11  1.02044456e-11  4.62626221e-11 -2.36380320e-33
  2.96728394e-36  2.57249805e-27]
energy per atom =  -12.773451297751071
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0