element(s):
['Cd', 'Se']
AFLOW prototype label:
AB2_cP12_205_a_c
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.7272', '0.39716909']
model name:
Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Se']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.39716909 0.39716909 0.39716909]]
spacegroup =  205
cell =  [[6.7272, 0, 0], [0, 6.7272, 0], [0, 0, 6.7272]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:22:51      -27.862663        0.4193
BFGS:    1 17:22:51      -27.886713        0.3530
BFGS:    2 17:22:51      -27.930763        0.1831
BFGS:    3 17:22:51      -27.933068        0.1554
BFGS:    4 17:22:51      -27.936741        0.1164
BFGS:    5 17:22:51      -27.943352        0.1398
BFGS:    6 17:22:51      -27.952879        0.1403
BFGS:    7 17:22:51      -27.960135        0.0751
BFGS:    8 17:22:51      -27.961756        0.0143
BFGS:    9 17:22:51      -27.961885        0.0031
BFGS:   10 17:22:51      -27.961893        0.0001
BFGS:   11 17:22:51      -27.961893        0.0000
BFGS:   12 17:22:51      -27.961893        0.0000
BFGS:   13 17:22:51      -27.961893        0.0000
Minimization converged after 13 steps.
Maximum force component: 8.277363924342655e-12 eV/Angstrom
Maximum stress component: 1.90565913817153e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Cd', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 1.84076898e-53 5.00000000e-01]
 [1.53397415e-53 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [3.96308663e-01 3.96308663e-01 3.96308663e-01]
 [1.03691337e-01 6.03691337e-01 8.96308663e-01]
 [6.03691337e-01 8.96308663e-01 1.03691337e-01]
 [8.96308663e-01 1.03691337e-01 6.03691337e-01]
 [6.03691337e-01 6.03691337e-01 6.03691337e-01]
 [8.96308663e-01 3.96308663e-01 1.03691337e-01]
 [3.96308663e-01 1.03691337e-01 8.96308663e-01]
 [1.03691337e-01 8.96308663e-01 3.96308663e-01]]
cellpar =  Cell([[6.8061689123322235, 5.1085753262694605e-37, 0.0], [-3.3229681489662413e-37, 6.8061689123322235, 0.0], [0.0, 0.0, 6.8061689123322235]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-8.27736392e-12 -8.27736392e-12 -8.27736392e-12]
 [ 8.27736392e-12  8.27736392e-12 -8.27736392e-12]
 [ 8.27736392e-12 -8.27736392e-12  8.27736392e-12]
 [-8.27736392e-12  8.27736392e-12  8.27736392e-12]
 [ 8.27736392e-12  8.27736392e-12  8.27736392e-12]
 [-8.27736392e-12 -8.27736392e-12  8.27736392e-12]
 [-8.27736392e-12  8.27736392e-12 -8.27736392e-12]
 [ 8.27736392e-12 -8.27736392e-12 -8.27736392e-12]]
stress =  [-1.90565914e-12 -1.90565914e-12 -1.90565914e-12  0.00000000e+00
  0.00000000e+00 -5.32163409e-34]
energy per atom =  -2.3301577098012687
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0