element(s):
['Te', 'Zn']
AFLOW prototype label:
AB_oC8_63_c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.547', '1.1929151', '0.96641428', '0.77585229', '0.36738694']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te', 'Zn']
representative atom coordinates =  [[0.         0.77585229 0.25      ]
 [0.         0.36738694 0.25      ]]
spacegroup =  63
cell =  [[5.547, 0, 0], [0, 6.6171, 0], [0, 0, 5.3607]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:58:51      -14.849033         3.212164
BFGS:    1 10:58:51      -15.119358         2.445990
BFGS:    2 10:58:51      -15.340752         1.653675
BFGS:    3 10:58:51      -15.487149         0.907053
BFGS:    4 10:58:51      -15.560050         0.234618
BFGS:    5 10:58:51      -15.569583         0.102465
BFGS:    6 10:58:51      -15.570651         0.138744
BFGS:    7 10:58:51      -15.577839         0.303704
BFGS:    8 10:58:51      -15.588155         0.431874
BFGS:    9 10:58:51      -15.598381         0.391464
BFGS:   10 10:58:51      -15.604480         0.238846
BFGS:   11 10:58:51      -15.608355         0.118901
BFGS:   12 10:58:51      -15.609535         0.146856
BFGS:   13 10:58:51      -15.613306         0.195311
BFGS:   14 10:58:51      -15.614475         0.169946
BFGS:   15 10:58:51      -15.616074         0.104179
BFGS:   16 10:58:51      -15.617533         0.082277
BFGS:   17 10:58:51      -15.618471         0.043282
BFGS:   18 10:58:51      -15.618672         0.018626
BFGS:   19 10:58:51      -15.618699         0.025484
BFGS:   20 10:58:51      -15.618719         0.028579
BFGS:   21 10:58:51      -15.618777         0.032768
BFGS:   22 10:58:51      -15.618885         0.034280
BFGS:   23 10:58:51      -15.619050         0.027862
BFGS:   24 10:58:51      -15.619178         0.018564
BFGS:   25 10:58:51      -15.619219         0.005717
BFGS:   26 10:58:51      -15.619223         0.000535
BFGS:   27 10:58:51      -15.619223         0.000059
BFGS:   28 10:58:51      -15.619223         0.000003
BFGS:   29 10:58:51      -15.619223         0.000001
BFGS:   30 10:58:51      -15.619223         0.000000
Minimization converged after 30 steps.
Maximum force component: 4.903086410837367e-09 eV/Angstrom
Maximum stress component: 3.218140945839027e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn', 'Zn']
basis =  [[1.51638771e-36 8.01097441e-01 2.50000000e-01]
 [1.38322624e-36 1.98902559e-01 7.50000000e-01]
 [5.00000000e-01 3.01097441e-01 2.50000000e-01]
 [5.00000000e-01 6.98902559e-01 7.50000000e-01]
 [0.00000000e+00 3.80348902e-01 2.50000000e-01]
 [1.75864975e-38 6.19651098e-01 7.50000000e-01]
 [5.00000000e-01 8.80348902e-01 2.50000000e-01]
 [5.00000000e-01 1.19651098e-01 7.50000000e-01]]
cellpar =  Cell([[5.714486685098975, -1.88629955909395e-36, 0.0], [-1.3717911216798844e-36, 6.723562188746605, 0.0], [0.0, 0.0, 5.383989586288552]])
forces =  [[ 8.76205799e-46 -4.29454899e-09  0.00000000e+00]
 [-8.76205799e-46  4.29454899e-09  0.00000000e+00]
 [ 8.76205799e-46 -4.29454899e-09  0.00000000e+00]
 [-8.76205799e-46  4.29454899e-09  0.00000000e+00]
 [-1.00036413e-45  4.90308641e-09  0.00000000e+00]
 [-1.76091216e-32 -4.90308641e-09  0.00000000e+00]
 [-1.00036413e-45  4.90308641e-09  0.00000000e+00]
 [-3.52182433e-32 -4.90308641e-09  0.00000000e+00]]
stress =  [-3.21814095e-10 -5.71181939e-11 -1.05329212e-10  0.00000000e+00
  0.00000000e+00 -3.20806980e-34]
energy per atom =  -1.952402886927409
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0