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 15:20:37      -36.924747        7.7309
BFGS:    1 15:20:37      -37.637576        7.5673
BFGS:    2 15:20:37      -38.356441        7.4048
BFGS:    3 15:20:37      -39.088289        7.2545
BFGS:    4 15:20:37      -39.839481        7.1277
BFGS:    5 15:20:37      -40.629395        7.1308
BFGS:    6 15:20:37      -41.431437        7.1570
BFGS:    7 15:20:37      -42.264054        7.1871
BFGS:    8 15:20:37      -43.116482        7.2145
BFGS:    9 15:20:37      -43.977220        7.2277
BFGS:   10 15:20:37      -44.838551        7.2132
BFGS:   11 15:20:37      -45.723749        7.1385
BFGS:   12 15:20:37      -46.562697        6.9878
BFGS:   13 15:20:37      -47.278363        6.7889
BFGS:   14 15:20:37      -47.890547        6.5612
BFGS:   15 15:20:37      -48.421804        6.3128
BFGS:   16 15:20:37      -48.891996        6.0388
BFGS:   17 15:20:37      -49.316947        5.7222
BFGS:   18 15:20:37      -49.708073        5.3347
BFGS:   19 15:20:37      -50.071951        4.8371
BFGS:   20 15:20:37      -50.409038        4.1777
BFGS:   21 15:20:37      -50.710654        3.2896
BFGS:   22 15:20:37      -50.953051        2.0880
BFGS:   23 15:20:37      -51.087042        0.4628
BFGS:   24 15:20:37      -51.093671        0.0642
BFGS:   25 15:20:37      -51.093780        0.0255
BFGS:   26 15:20:37      -51.093797        0.0221
BFGS:   27 15:20:37      -51.093805        0.0010
BFGS:   28 15:20:37      -51.093805        0.0001
BFGS:   29 15:20:37      -51.093805        0.0000
BFGS:   30 15:20:37      -51.093805        0.0000
BFGS:   31 15:20:37      -51.093805        0.0000
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