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 16:58:13     -417.255647       12.4429
BFGS:    1 16:58:14     -419.003124       11.1248
BFGS:    2 16:58:14     -420.623173        9.8132
BFGS:    3 16:58:14     -422.029461        8.5588
BFGS:    4 16:58:15     -423.247499        7.3553
BFGS:    5 16:58:15     -424.285487        6.2007
BFGS:    6 16:58:15     -425.150687        5.0932
BFGS:    7 16:58:15     -425.850051        4.0313
BFGS:    8 16:58:15     -426.390279        3.0133
BFGS:    9 16:58:15     -426.777821        2.0376
BFGS:   10 16:58:16     -427.018879        1.1029
BFGS:   11 16:58:16     -427.120149        0.2234
BFGS:   12 16:58:16     -427.124599        0.0055
BFGS:   13 16:58:16     -427.124600        0.0015
BFGS:   14 16:58:17     -427.124600        0.0001
BFGS:   15 16:58:17     -427.124600        0.0000
BFGS:   16 16:58:17     -427.124600        0.0000
BFGS:   17 16:58:17     -427.124600        0.0000
BFGS:   18 16:58:17     -427.124600        0.0000
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