element(s):
['Cd', 'Te']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.1081']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[6.1081, 0, 0], [0, 6.1081, 0], [0, 0, 6.1081]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 20:18:48      -16.113126         0.853964
BFGS:    1 20:18:48      -16.143789         0.821446
BFGS:    2 20:18:48      -16.256174         0.672850
BFGS:    3 20:18:48      -16.346726         0.511203
BFGS:    4 20:18:49      -16.409366         0.320381
BFGS:    5 20:18:49      -16.441795         0.108680
BFGS:    6 20:18:49      -16.445721         0.007555
BFGS:    7 20:18:49      -16.445739         0.000151
BFGS:    8 20:18:49      -16.445739         0.000000
BFGS:    9 20:18:49      -16.445739         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.1324980201582816e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.77141117e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.11215364e-67 0.00000000e+00]
 [1.73142335e-49 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[5.927733663054962, -1.8832294199789557e-32, 7.747428895380343e-33], [-5.150518645040166e-33, 5.927733663054962, 1.0846813616280584e-17], [-1.5693983477734497e-33, 1.0846813616280594e-17, 5.927733663054962]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.13249802e-13 -2.13249802e-13 -2.13249802e-13 -1.44113801e-29
  5.84644468e-35  4.25968351e-51]
energy per atom =  -2.055717426108117
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0