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_2012_CdZnTe__SM_409035133405_001
==== 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 20:18:47      -17.060353         0.438643
BFGS:    1 20:18:47      -17.068286         0.405489
BFGS:    2 20:18:47      -17.110378         0.162531
BFGS:    3 20:18:47      -17.119453         0.020758
BFGS:    4 20:18:48      -17.119614         0.001175
BFGS:    5 20:18:48      -17.119614         0.000009
BFGS:    6 20:18:48      -17.119614         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2714497785209727e-10 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]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.86891758e-37 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.40824231e-36]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 1.72978701e-51]
 [2.21412737e-49 5.00000000e-01 1.94756703e-36]
 [0.00000000e+00 4.86891758e-37 5.00000000e-01]]
cellpar =  Cell([[6.180563725309263, 2.6701094458932967e-33, -1.389526754516012e-34], [2.0699896312826247e-32, 6.180563725309263, 3.576064223013925e-20], [-8.993453604552379e-34, 3.576064223013797e-20, 6.180563725309263]])
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 =  [-1.27144978e-10 -1.27144978e-10 -1.27144978e-10  3.44532970e-27
  1.07558077e-34 -2.71929012e-51]
energy per atom =  -2.139951798641317
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0