element(s):
['Cd', 'S']
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:
['6.3863', '0.40573037']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'S']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.40573037 0.40573037 0.40573037]]
spacegroup =  205
cell =  [[6.3863, 0, 0], [0, 6.3863, 0], [0, 0, 6.3863]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:57:02        0.290321        24.666805
BFGS:    1 12:57:03       -8.338369        17.823901
BFGS:    2 12:57:03      -14.666704        12.602986
BFGS:    3 12:57:03      -19.219100         8.595179
BFGS:    4 12:57:03      -22.389839         5.514359
BFGS:    5 12:57:03      -24.320624         3.353685
BFGS:    6 12:57:03      -25.370664         1.937752
BFGS:    7 12:57:03      -25.937392         1.197010
BFGS:    8 12:57:03      -26.217210         0.843082
BFGS:    9 12:57:04      -26.324430         0.518367
BFGS:   10 12:57:04      -26.345929         0.371556
BFGS:   11 12:57:04      -26.367617         0.356020
BFGS:   12 12:57:04      -26.395700         0.287843
BFGS:   13 12:57:04      -26.412556         0.120627
BFGS:   14 12:57:04      -26.415387         0.020063
BFGS:   15 12:57:04      -26.415539         0.005711
BFGS:   16 12:57:04      -26.415550         0.000400
BFGS:   17 12:57:05      -26.415551         0.000028
BFGS:   18 12:57:05      -26.415551         0.000000
BFGS:   19 12:57:05      -26.415551         0.000000
Minimization converged after 19 steps.
Maximum force component: 2.0106012513603752e-10 eV/Angstrom
Maximum stress component: 1.5320621232909537e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Cd', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S']
basis =  [[0.         0.         0.        ]
 [0.5        0.         0.5       ]
 [0.         0.5        0.5       ]
 [0.5        0.5        0.        ]
 [0.37443464 0.37443464 0.37443464]
 [0.12556536 0.62556536 0.87443464]
 [0.62556536 0.87443464 0.12556536]
 [0.87443464 0.12556536 0.62556536]
 [0.62556536 0.62556536 0.62556536]
 [0.87443464 0.37443464 0.12556536]
 [0.37443464 0.12556536 0.87443464]
 [0.12556536 0.87443464 0.37443464]]
cellpar =  Cell([[6.636989709428656, 2.558951922979238e-35, 0.0], [-5.32213459137107e-36, 6.636989709428656, 0.0], [0.0, 0.0, 6.636989709428656]])
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]
 [-2.01060125e-10 -2.01060125e-10 -2.01060125e-10]
 [ 2.01060125e-10  2.01060125e-10 -2.01060125e-10]
 [ 2.01060125e-10 -2.01060125e-10  2.01060125e-10]
 [-2.01060125e-10  2.01060125e-10  2.01060125e-10]
 [ 2.01060125e-10  2.01060125e-10  2.01060125e-10]
 [-2.01060125e-10 -2.01060125e-10  2.01060125e-10]
 [-2.01060125e-10  2.01060125e-10 -2.01060125e-10]
 [ 2.01060125e-10 -2.01060125e-10 -2.01060125e-10]]
stress =  [-1.53206212e-10 -1.53206212e-10 -1.53206212e-10  0.00000000e+00
  0.00000000e+00  7.46185668e-34]
energy per atom =  -2.2012958766238793
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0