element(s):
['Mo', 'Ni']
AFLOW prototype label:
AB4_tI10_87_a_h
Parameter names:
['a', 'c/a', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6931', '0.62094465', '0.40159241', '0.80168077']
model name:
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mo', 'Ni']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.40159241 0.80168077 0.        ]]
spacegroup =  87
cell =  [[5.6931, 0, 0], [0, 5.6931, 0], [0, 0, 3.5351]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:24:12      -68.686713        0.5100
BFGS:    1 09:24:12      -68.698718        0.4742
BFGS:    2 09:24:12      -68.752577        0.2358
BFGS:    3 09:24:13      -68.764330        0.0870
BFGS:    4 09:24:13      -68.765434        0.0792
BFGS:    5 09:24:13      -68.767792        0.0322
BFGS:    6 09:24:13      -68.768110        0.0276
BFGS:    7 09:24:13      -68.768162        0.0205
BFGS:    8 09:24:13      -68.768182        0.0175
BFGS:    9 09:24:13      -68.768234        0.0129
BFGS:   10 09:24:13      -68.768274        0.0108
BFGS:   11 09:24:13      -68.768303        0.0119
BFGS:   12 09:24:13      -68.768323        0.0140
BFGS:   13 09:24:13      -68.768354        0.0158
BFGS:   14 09:24:13      -68.768405        0.0157
BFGS:   15 09:24:13      -68.768464        0.0110
BFGS:   16 09:24:13      -68.768496        0.0042
BFGS:   17 09:24:13      -68.768503        0.0009
BFGS:   18 09:24:13      -68.768503        0.0001
BFGS:   19 09:24:13      -68.768503        0.0000
BFGS:   20 09:24:13      -68.768503        0.0000
BFGS:   21 09:24:13      -68.768503        0.0000
BFGS:   22 09:24:13      -68.768503        0.0000
Minimization converged after 22 steps.
Maximum force component: 3.0579773534612874e-09 eV/Angstrom
Maximum stress component: 6.975293480124332e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis =  [[0.         0.         0.        ]
 [0.5        0.5        0.5       ]
 [0.40310783 0.7999121  0.        ]
 [0.59689217 0.2000879  0.        ]
 [0.2000879  0.40310783 0.        ]
 [0.7999121  0.59689217 0.        ]
 [0.90310783 0.2999121  0.5       ]
 [0.09689217 0.7000879  0.5       ]
 [0.7000879  0.90310783 0.5       ]
 [0.2999121  0.09689217 0.5       ]]
cellpar =  Cell([[5.75996810928382, 5.363021383523547e-21, 1.1069979264717972e-31], [-5.363021383523555e-21, 5.759968109283822, -3.18054142601529e-18], [4.1734591881078947e-32, -1.9828366207281337e-18, 3.5592871216213524]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-3.05797735e-09  1.18930257e-09 -6.56709554e-28]
 [ 3.05797735e-09 -1.18930257e-09  6.56709554e-28]
 [-1.18930257e-09 -3.05797735e-09  1.68855512e-27]
 [ 1.18930257e-09  3.05797735e-09 -1.68855512e-27]
 [-3.05797735e-09  1.18930257e-09 -6.56709554e-28]
 [ 3.05797735e-09 -1.18930257e-09  6.56709554e-28]
 [-1.18930257e-09 -3.05797735e-09  1.68855512e-27]
 [ 1.18930257e-09  3.05797735e-09 -1.68855512e-27]]
stress =  [ 3.02531020e-10  3.02531020e-10  6.97529348e-10 -1.18975357e-25
 -4.24273400e-43  3.31113395e-47]
energy per atom =  -2.98667572601342
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0