element(s):
['Au']
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:
['4.134']
model name:
Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Au']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.134, 0, 0], [0, 4.134, 0], [0, 0, 4.134]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:48:44      -15.183455        0.6986
BFGS:    1 16:48:44      -15.202542        0.5756
BFGS:    2 16:48:44      -15.239564        0.0658
BFGS:    3 16:48:44      -15.239997        0.0053
BFGS:    4 16:48:44      -15.240000        0.0000
BFGS:    5 16:48:45      -15.240000        0.0000
BFGS:    6 16:48:45      -15.240000        0.0000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.5402064811081066e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Au', 'Au', 'Au', 'Au']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.35405762e-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([[4.080000063165624, -1.4051849278907298e-32, 6.402003112907137e-34], [-1.4208592263746364e-32, 4.080000063165624, -2.1996377857190805e-18], [1.349775807246066e-33, -2.199637785719098e-18, 4.080000063165624]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 5.54020648e-15  5.54020648e-15  5.54020648e-15  3.72920610e-32
  5.78482400e-36 -9.06290608e-53]
energy per atom =  -3.810000002388482
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0