element(s):
['Ca', 'Zn']
AFLOW prototype label:
AB5_hP6_191_a_cg
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.3747', '0.78067613']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'Zn', 'Zn']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.        ]
 [0.5        0.         0.5       ]]
spacegroup =  191
cell =  [[5.3747, 0, 0], [-2.68735, 4.6546267377202, 0], [0, 0, 4.1959]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:52:42       -6.576093         1.470555
BFGS:    1 12:52:42       -6.662509         1.470967
BFGS:    2 12:52:43       -6.867838         1.464907
BFGS:    3 12:52:43       -7.071662         1.451794
BFGS:    4 12:52:43       -7.272360         1.423071
BFGS:    5 12:52:43       -7.468057         1.377462
BFGS:    6 12:52:43       -7.656270         1.313720
BFGS:    7 12:52:44       -7.834389         1.227419
BFGS:    8 12:52:44       -7.999208         1.117709
BFGS:    9 12:52:44       -8.147053         0.974535
BFGS:   10 12:52:44       -8.273286         0.796560
BFGS:   11 12:52:44       -8.372429         0.576147
BFGS:   12 12:52:45       -8.438083         0.324063
BFGS:   13 12:52:45       -8.462439         0.028114
BFGS:   14 12:52:45       -8.462462         0.030380
BFGS:   15 12:52:45       -8.462571         0.030248
BFGS:   16 12:52:45       -8.462655         0.019095
BFGS:   17 12:52:46       -8.462690         0.005073
BFGS:   18 12:52:46       -8.462694         0.000908
BFGS:   19 12:52:46       -8.462695         0.000054
BFGS:   20 12:52:46       -8.462695         0.000006
BFGS:   21 12:52:46       -8.462695         0.000000
BFGS:   22 12:52:47       -8.462695         0.000000
Minimization converged after 22 steps.
Maximum force component: 1.722127778653392e-32 eV/Angstrom
Maximum stress component: 1.1512669742459926e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.33333333e-01 6.66666667e-01 1.56732580e-38]
 [6.66666667e-01 3.33333333e-01 1.06246106e-36]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [1.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[4.839890494275013, -3.642623485649753e-17, -3.471453021898183e-37], [-2.4199452471375067, 4.191468119576985, -3.4230300573400314e-37], [-2.243675825897492e-37, 1.018446126552424e-36, 3.7685579418932558]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.15230999e-70  5.23054904e-70  1.93546096e-33]
 [ 9.94270937e-33 -1.72212778e-32 -3.87092191e-33]
 [ 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]]
stress =  [ 1.15126697e-10  1.15126697e-10  5.10104548e-11 -7.80331422e-34
  4.50524557e-34  2.03961620e-29]
energy per atom =  -1.41044908892326
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0