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 12:10:28      -14.173479         0.176645
BFGS:    1 12:10:28      -14.174722         0.162281
BFGS:    2 12:10:28      -14.182137         0.086400
BFGS:    3 12:10:28      -14.182621         0.069911
BFGS:    4 12:10:28      -14.183207         0.018323
BFGS:    5 12:10:28      -14.183232         0.016216
BFGS:    6 12:10:28      -14.183393         0.031589
BFGS:    7 12:10:28      -14.183525         0.038055
BFGS:    8 12:10:28      -14.183743         0.039048
BFGS:    9 12:10:28      -14.183911         0.028414
BFGS:   10 12:10:28      -14.183998         0.012086
BFGS:   11 12:10:28      -14.184015         0.003049
BFGS:   12 12:10:28      -14.184017         0.000970
BFGS:   13 12:10:28      -14.184017         0.000596
BFGS:   14 12:10:28      -14.184017         0.000514
BFGS:   15 12:10:28      -14.184017         0.000405
BFGS:   16 12:10:28      -14.184017         0.000418
BFGS:   17 12:10:28      -14.184017         0.000511
BFGS:   18 12:10:28      -14.184017         0.000373
BFGS:   19 12:10:28      -14.184017         0.000127
BFGS:   20 12:10:28      -14.184017         0.000020
BFGS:   21 12:10:28      -14.184017         0.000015
BFGS:   22 12:10:28      -14.184017         0.000015
BFGS:   23 12:10:28      -14.184017         0.000014
BFGS:   24 12:10:28      -14.184017         0.000017
BFGS:   25 12:10:28      -14.184017         0.000020
BFGS:   26 12:10:28      -14.184017         0.000016
BFGS:   27 12:10:28      -14.184017         0.000009
BFGS:   28 12:10:28      -14.184017         0.000004
BFGS:   29 12:10:28      -14.184017         0.000001
BFGS:   30 12:10:28      -14.184017         0.000000
BFGS:   31 12:10:28      -14.184017         0.000000
BFGS:   32 12:10:28      -14.184017         0.000000
BFGS:   33 12:10:28      -14.184017         0.000000
Minimization converged after 33 steps.
Maximum force component: 1.649947345132874e-09 eV/Angstrom
Maximum stress component: 2.898603941906799e-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 4.69124316e-11 1.09999998e-01]
 [3.33333333e-01 3.33333333e-01 2.66666647e-02]
 [6.66666667e-01 4.53932447e-11 3.59999998e-01]
 [1.00000000e+00 6.66666667e-01 6.93333331e-01]]
cellpar =  Cell([[4.3140590223082755, -1.092329061230313e-14, -4.296504151083106e-41], [-2.1570295111541284, 3.7360847067444305, -1.9308246496478016e-37], [-1.0524783576309454e-40, -1.4336976256900522e-40, 10.567243324849589]])
forces =  [[-1.03728697e-09 -9.76010971e-11 -2.24813978e-11]
 [ 6.03168514e-10 -8.49516318e-10 -2.24813978e-11]
 [ 4.34118455e-10  9.47117416e-10 -2.24813978e-11]
 [-1.07378497e-09 -1.28524505e-09  2.24813998e-11]
 [ 1.64994735e-09 -2.87302538e-10  2.24813998e-11]
 [-5.76162376e-10  1.57254759e-09  2.24813998e-11]]
stress =  [-7.11557089e-13 -7.11557089e-13 -2.89860394e-12  1.34449324e-48
  5.17611905e-49 -3.24944595e-28]
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.