element(s):
['Mo']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1827']
model name:
SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mo']
representative atom coordinates =  [[0 0 0]]
spacegroup =  229
cell =  [[3.1827, 0, 0], [0, 3.1827, 0], [0, 0, 3.1827]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:01:28      -18.965463        6.0330
BFGS:    1 18:01:28      -19.858249        5.8412
BFGS:    2 18:01:28      -20.708071        5.4628
BFGS:    3 18:01:29      -21.494211        5.0311
BFGS:    4 18:01:29      -22.227206        4.7903
BFGS:    5 18:01:29      -22.946480        4.8422
BFGS:    6 18:01:29      -23.684864        4.9840
BFGS:    7 18:01:29      -24.421812        4.7229
BFGS:    8 18:01:29      -25.048726        3.4011
BFGS:    9 18:01:29      -25.355500        0.3503
BFGS:   10 18:01:29      -25.357375        0.1378
BFGS:   11 18:01:29      -25.357701        0.0032
BFGS:   12 18:01:29      -25.357701        0.0000
BFGS:   13 18:01:29      -25.357701        0.0000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.788587556570391e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.4599766911164407, 9.41756641229376e-33, -2.7237203970505755e-34], [6.38179696731752e-33, 2.4599766911164402, -2.6003648890909478e-17], [4.1201357067084755e-34, -2.600364889090948e-17, 2.4599766911164407]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.78858756e-10 -5.78858756e-10 -5.78858756e-10 -7.42453078e-28
 -1.69737276e-33  1.76453197e-50]
energy per atom =  -12.678850581193386
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0