element(s):
['Te', 'Zn']
AFLOW prototype label:
AB_hP6_144_a_a
Parameter names:
['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3396', '2.4503871', '0.66127434', '0.66628107', '0.44329857', '0.33885066', '0.0057236847', '0.026701426']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te', 'Zn']
representative atom coordinates =  [[0.99499327 0.66127434 0.44329857]
 [0.33312698 0.33885066 0.02670143]]
spacegroup =  144
cell =  [[4.3396, 0, 0], [-2.1698, 3.758203842263, 0], [0, 0, 10.6337]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:54:38      -14.173479        0.1766
BFGS:    1 15:54:38      -14.174722        0.1623
BFGS:    2 15:54:38      -14.182137        0.0864
BFGS:    3 15:54:38      -14.182621        0.0699
BFGS:    4 15:54:38      -14.183207        0.0183
BFGS:    5 15:54:38      -14.183232        0.0162
BFGS:    6 15:54:38      -14.183393        0.0316
BFGS:    7 15:54:38      -14.183525        0.0381
BFGS:    8 15:54:38      -14.183743        0.0390
BFGS:    9 15:54:38      -14.183911        0.0284
BFGS:   10 15:54:38      -14.183998        0.0121
BFGS:   11 15:54:38      -14.184015        0.0030
BFGS:   12 15:54:38      -14.184017        0.0010
BFGS:   13 15:54:38      -14.184017        0.0006
BFGS:   14 15:54:38      -14.184017        0.0005
BFGS:   15 15:54:38      -14.184017        0.0004
BFGS:   16 15:54:38      -14.184017        0.0004
BFGS:   17 15:54:38      -14.184017        0.0005
BFGS:   18 15:54:38      -14.184017        0.0004
BFGS:   19 15:54:38      -14.184017        0.0001
BFGS:   20 15:54:38      -14.184017        0.0000
BFGS:   21 15:54:38      -14.184017        0.0000
BFGS:   22 15:54:38      -14.184017        0.0000
BFGS:   23 15:54:38      -14.184017        0.0000
BFGS:   24 15:54:38      -14.184017        0.0000
BFGS:   25 15:54:38      -14.184017        0.0000
BFGS:   26 15:54:38      -14.184017        0.0000
BFGS:   27 15:54:38      -14.184017        0.0000
BFGS:   28 15:54:38      -14.184017        0.0000
BFGS:   29 15:54:38      -14.184017        0.0000
BFGS:   30 15:54:38      -14.184017        0.0000
BFGS:   31 15:54:38      -14.184017        0.0000
BFGS:   32 15:54:38      -14.184017        0.0000
BFGS:   33 15:54:38      -14.184017        0.0000
Minimization converged after 33 steps.
Maximum force component: 1.649948624709692e-09 eV/Angstrom
Maximum stress component: 2.8987434371821908e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn']
basis =  [[1.00000000e+00 6.66666667e-01 4.43333331e-01]
 [3.33333333e-01 3.33333333e-01 7.76666665e-01]
 [6.66666667e-01 4.69122424e-11 1.09999998e-01]
 [3.33333333e-01 3.33333333e-01 2.66666647e-02]
 [6.66666667e-01 4.53934668e-11 3.59999998e-01]
 [1.00000000e+00 6.66666667e-01 6.93333331e-01]]
cellpar =  Cell([[4.314059022308274, -1.6328828536502853e-15, -1.2027749827112926e-40], [-2.157029511154136, 3.7360847067444247, -1.4260538361513596e-37], [-2.9462071996357764e-40, -2.5731484000473923e-37, 10.567243324849589]])
forces =  [[-1.03728822e-09 -9.76060628e-11 -2.24784956e-11]
 [ 6.03173442e-10 -8.49514922e-10 -2.24784956e-11]
 [ 4.34114783e-10  9.47120985e-10 -2.24784956e-11]
 [-1.07378189e-09 -1.28524830e-09  2.24785057e-11]
 [ 1.64994862e-09 -2.87298242e-10  2.24785057e-11]
 [-5.76166736e-10  1.57254655e-09  2.24785057e-11]]
stress =  [-7.11887779e-13 -7.11887779e-13 -2.89874344e-12  3.33020341e-33
  2.05203403e-48 -4.61724250e-29]
energy per atom =  -2.364002873261843
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hP6_144_a_a, while relaxed is AB_cF8_216_a_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.