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 16:44:02     -417.255647        12.442925
BFGS:    1 16:44:03     -419.003124        11.124764
BFGS:    2 16:44:04     -420.623173         9.813172
BFGS:    3 16:44:05     -422.029461         8.558792
BFGS:    4 16:44:05     -423.247499         7.355278
BFGS:    5 16:44:05     -424.285487         6.200662
BFGS:    6 16:44:05     -425.150687         5.093216
BFGS:    7 16:44:06     -425.850051         4.031283
BFGS:    8 16:44:06     -426.390279         3.013269
BFGS:    9 16:44:07     -426.777821         2.037635
BFGS:   10 16:44:07     -427.018879         1.102899
BFGS:   11 16:44:08     -427.120149         0.223418
BFGS:   12 16:44:08     -427.124599         0.005521
BFGS:   13 16:44:09     -427.124600         0.001459
BFGS:   14 16:44:09     -427.124600         0.000147
BFGS:   15 16:44:10     -427.124600         0.000008
BFGS:   16 16:44:11     -427.124600         0.000000
BFGS:   17 16:44:11     -427.124600         0.000000
BFGS:   18 16:44:11     -427.124600         0.000000
Minimization converged after 18 steps.
Maximum force component: 1.5095250959320296e-10 eV/Angstrom
Maximum stress component: 2.739933748335999e-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 =  [[3.85060848e-34 3.85191132e-34 3.85818062e-34]
 [3.85025498e-34 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.22711853e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.91796594e-34]
 [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, 2.221731132702613e-34, -2.014932786607412e-33], [1.7619743327720942e-32, 6.834194253280358, 2.4333820766891133e-18], [-1.617407279128935e-32, 2.4333820766891245e-18, 6.834194253280358]])
forces =  [[ 2.80793160e-32  5.61586319e-32 -1.12317264e-31]
 [-5.61586319e-32  1.12317264e-31  1.40396580e-31]
 [-1.12317264e-31 -8.42379479e-32 -1.40396580e-31]
 [-1.12317264e-31 -1.12317264e-31  1.12317264e-31]
 [-1.50952510e-10 -1.50952510e-10 -1.50952510e-10]
 [ 1.50952510e-10  1.50952510e-10 -1.50952510e-10]
 [ 1.50952510e-10 -1.50952510e-10  1.50952510e-10]
 [-1.50952510e-10  1.50952510e-10  1.50952510e-10]
 [-1.50952510e-10 -1.50952510e-10 -1.50952510e-10]
 [ 1.50952510e-10  1.50952510e-10 -1.50952510e-10]
 [ 1.50952510e-10 -1.50952510e-10  1.50952510e-10]
 [-1.50952510e-10  1.50952510e-10  1.50952510e-10]
 [-1.50952510e-10 -1.50952510e-10 -1.50952510e-10]
 [ 1.50952510e-10  1.50952510e-10 -1.50952510e-10]
 [ 1.50952510e-10 -1.50952510e-10  1.50952510e-10]
 [-1.50952510e-10  1.50952510e-10  1.50952510e-10]
 [-1.50952510e-10 -1.50952510e-10 -1.50952510e-10]
 [ 1.50952510e-10  1.50952510e-10 -1.50952510e-10]
 [ 1.50952510e-10 -1.50952510e-10  1.50952510e-10]
 [-1.50952510e-10  1.50952510e-10  1.50952510e-10]
 [ 5.39122867e-30 -3.41444482e-29 -1.21574666e-47]
 [-1.88693003e-29  2.06663765e-29  2.69561433e-30]
 [ 1.79707622e-29 -2.87532195e-29  8.08684300e-30]
 [-1.43766098e-29  1.39273407e-29 -5.39122867e-30]]
stress =  [-2.73993375e-13 -2.73993375e-13 -2.73993375e-13 -1.52597107e-29
 -1.40748751e-33 -5.41705602e-50]
energy per atom =  -17.796858323518318
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0