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:
Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_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 14:25:21      -25.928683         1.474014
BFGS:    1 14:25:21      -25.959134         1.390051
BFGS:    2 14:25:21      -26.025343         1.161814
BFGS:    3 14:25:21      -26.081362         0.886744
BFGS:    4 14:25:21      -26.126281         0.593581
BFGS:    5 14:25:21      -26.160014         0.486297
BFGS:    6 14:25:21      -26.182708         0.497821
BFGS:    7 14:25:21      -26.195413         0.432425
BFGS:    8 14:25:21      -26.203039         0.305844
BFGS:    9 14:25:21      -26.211411         0.059613
BFGS:   10 14:25:21      -26.211814         0.010926
BFGS:   11 14:25:21      -26.211835         0.002118
BFGS:   12 14:25:21      -26.211835         0.000679
BFGS:   13 14:25:21      -26.211835         0.000070
BFGS:   14 14:25:21      -26.211835         0.000003
BFGS:   15 14:25:21      -26.211835         0.000000
BFGS:   16 14:25:21      -26.211835         0.000000
Minimization converged after 16 steps.
Maximum force component: 2.334359031523655e-33 eV/Angstrom
Maximum stress component: 1.1362119284123791e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Mo', 'Mo']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.46102195e-50 6.92204389e-50 5.00000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[2.853485840222436, -6.803281197467324e-18, -1.5890082255360305e-34], [-1.426742920111218, 2.471191226971813, -3.1125324384272514e-34], [-5.368366658342653e-34, -1.5380830203091419e-33, 9.090513799554508]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.37854641e-67  3.94965353e-67 -2.33435903e-33]
 [-1.37854641e-67 -3.94965353e-67  2.33435903e-33]]
stress =  [-2.51127287e-11 -2.51127287e-11 -1.13621193e-10  2.28620110e-34
 -7.91963308e-35  1.50650091e-26]
energy per atom =  -6.552958831448417
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0