element(s):
['Mo']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.028']
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 =  225
cell =  [[4.028, 0, 0], [0, 4.028, 0], [0, 0, 4.028]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:05:21      -37.388525        5.7802
BFGS:    1 17:05:21      -38.244913        5.6482
BFGS:    2 17:05:21      -39.086452        5.5851
BFGS:    3 17:05:21      -39.924416        5.6010
BFGS:    4 17:05:21      -40.770537        5.6920
BFGS:    5 17:05:21      -41.634892        5.8402
BFGS:    6 17:05:21      -42.524064        6.0174
BFGS:    7 17:05:21      -43.439741        6.1872
BFGS:    8 17:05:21      -44.377876        6.3104
BFGS:    9 17:05:21      -45.328790        6.3526
BFGS:   10 17:05:21      -46.278420        6.2903
BFGS:   11 17:05:21      -47.209893        6.1083
BFGS:   12 17:05:21      -48.104199        5.7916
BFGS:   13 17:05:21      -48.939431        5.3155
BFGS:   14 17:05:21      -49.688956        4.6411
BFGS:   15 17:05:22      -50.319199        3.7154
BFGS:   16 17:05:22      -50.788216        2.4833
BFGS:   17 17:05:22      -51.047163        0.9120
BFGS:   18 17:05:22      -51.080861        0.1567
BFGS:   19 17:05:22      -51.081813        0.0071
BFGS:   20 17:05:22      -51.081815        0.0001
BFGS:   21 17:05:22      -51.081815        0.0000
BFGS:   22 17:05:22      -51.081815        0.0000
Minimization converged after 22 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.9965273959502396e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Mo', 'Mo']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [8.69709231e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.1469265428526043, 2.925493852715506e-33, -2.2936188014731717e-32], [1.5940744106316414e-32, 3.1469265428526043, -4.842233438340882e-17], [-2.328737979431337e-32, -4.842233438340882e-17, 3.146926542852603]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 6.99652740e-15  6.99652740e-15  6.99652740e-15  2.05598885e-31
 -1.81511460e-34 -6.02364382e-50]
energy per atom =  -12.770453820128566
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0