element(s):
['Ni', 'Zr']
AFLOW prototype label:
A5B_cF24_216_ae_c
Parameter names:
['a', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.6776', '0.6268355']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Ni', 'Zr']
representative atom coordinates =  [[0.        0.        0.       ]
 [0.6268355 0.6268355 0.6268355]
 [0.25      0.25      0.25     ]]
spacegroup =  216
cell =  [[6.6776, 0, 0], [0, 6.6776, 0], [0, 0, 6.6776]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:19:23     -417.255647        12.442925
BFGS:    1 12:19:24     -419.003124        11.124764
BFGS:    2 12:19:25     -420.623173         9.813172
BFGS:    3 12:19:25     -422.029461         8.558792
BFGS:    4 12:19:26     -423.247499         7.355278
BFGS:    5 12:19:26     -424.285487         6.200662
BFGS:    6 12:19:27     -425.150687         5.093216
BFGS:    7 12:19:28     -425.850051         4.031283
BFGS:    8 12:19:28     -426.390279         3.013269
BFGS:    9 12:19:29     -426.777821         2.037635
BFGS:   10 12:19:29     -427.018879         1.102899
BFGS:   11 12:19:30     -427.120149         0.223418
BFGS:   12 12:19:31     -427.124599         0.005521
BFGS:   13 12:19:31     -427.124600         0.001459
BFGS:   14 12:19:32     -427.124600         0.000147
BFGS:   15 12:19:32     -427.124600         0.000008
BFGS:   16 12:19:33     -427.124600         0.000000
BFGS:   17 12:19:33     -427.124600         0.000000
BFGS:   18 12:19:34     -427.124600         0.000000
Minimization converged after 18 steps.
Maximum force component: 1.5102626152272043e-10 eV/Angstrom
Maximum stress component: 2.7320900315947525e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr']
basis =  [[6.42354765e-34 2.56665273e-34 6.42233175e-34]
 [2.57331687e-34 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 6.90429360e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [6.26169790e-01 6.26169790e-01 6.26169790e-01]
 [3.73830210e-01 3.73830210e-01 6.26169790e-01]
 [3.73830210e-01 6.26169790e-01 3.73830210e-01]
 [6.26169790e-01 3.73830210e-01 3.73830210e-01]
 [6.26169790e-01 1.26169790e-01 1.26169790e-01]
 [3.73830210e-01 8.73830210e-01 1.26169790e-01]
 [3.73830210e-01 1.26169790e-01 8.73830210e-01]
 [6.26169790e-01 8.73830210e-01 8.73830210e-01]
 [1.26169790e-01 6.26169790e-01 1.26169790e-01]
 [8.73830210e-01 3.73830210e-01 1.26169790e-01]
 [8.73830210e-01 6.26169790e-01 8.73830210e-01]
 [1.26169790e-01 3.73830210e-01 8.73830210e-01]
 [1.26169790e-01 1.26169790e-01 6.26169790e-01]
 [8.73830210e-01 8.73830210e-01 6.26169790e-01]
 [8.73830210e-01 1.26169790e-01 3.73830210e-01]
 [1.26169790e-01 8.73830210e-01 3.73830210e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar =  Cell([[6.834194253280358, -7.116286647391635e-33, -2.4554397403047902e-33], [-4.255718092044147e-33, 6.834194253280358, -1.6720474965943513e-18], [6.076515598209653e-33, -1.6720474965943488e-18, 6.834194253280358]])
forces =  [[-1.40396580e-32  1.71746472e-51 -7.01982899e-33]
 [ 1.43533947e-65  7.01982899e-33  2.10594870e-32]
 [-7.01982899e-33 -7.01982899e-33  1.71746472e-51]
 [ 7.01982899e-33  2.19369656e-32  2.89567946e-32]
 [-1.51026262e-10 -1.51026262e-10 -1.51026262e-10]
 [ 1.51026262e-10  1.51026262e-10 -1.51026262e-10]
 [ 1.51026262e-10 -1.51026262e-10  1.51026262e-10]
 [-1.51026262e-10  1.51026262e-10  1.51026262e-10]
 [-1.51026262e-10 -1.51026262e-10 -1.51026262e-10]
 [ 1.51026262e-10  1.51026262e-10 -1.51026262e-10]
 [ 1.51026262e-10 -1.51026262e-10  1.51026262e-10]
 [-1.51026262e-10  1.51026262e-10  1.51026262e-10]
 [-1.51026262e-10 -1.51026262e-10 -1.51026262e-10]
 [ 1.51026262e-10  1.51026262e-10 -1.51026262e-10]
 [ 1.51026262e-10 -1.51026262e-10  1.51026262e-10]
 [-1.51026262e-10  1.51026262e-10  1.51026262e-10]
 [-1.51026262e-10 -1.51026262e-10 -1.51026262e-10]
 [ 1.51026262e-10  1.51026262e-10 -1.51026262e-10]
 [ 1.51026262e-10 -1.51026262e-10  1.51026262e-10]
 [-1.51026262e-10  1.51026262e-10  1.51026262e-10]
 [-3.36951792e-30  8.64842932e-30 -8.31147753e-30]
 [-2.80793160e-31 -1.15686782e-29 -4.26805603e-30]
 [ 3.65031108e-30  1.33657544e-29 -3.22912134e-30]
 [-6.73903583e-30 -8.98538111e-30 -3.87494560e-30]]
stress =  [-2.73209003e-13 -2.73209003e-13 -2.73209003e-13 -8.75090828e-30
 -1.75935939e-34 -1.65843064e-50]
energy per atom =  -17.796858323518236
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0