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 12:07:37      -68.686713         0.509976
BFGS:    1 12:07:37      -68.698718         0.474218
BFGS:    2 12:07:37      -68.752577         0.235755
BFGS:    3 12:07:37      -68.764330         0.086961
BFGS:    4 12:07:37      -68.765434         0.079180
BFGS:    5 12:07:37      -68.767792         0.032224
BFGS:    6 12:07:37      -68.768110         0.027609
BFGS:    7 12:07:37      -68.768162         0.020492
BFGS:    8 12:07:37      -68.768182         0.017490
BFGS:    9 12:07:37      -68.768234         0.012869
BFGS:   10 12:07:37      -68.768274         0.010850
BFGS:   11 12:07:37      -68.768303         0.011921
BFGS:   12 12:07:37      -68.768323         0.013984
BFGS:   13 12:07:37      -68.768354         0.015849
BFGS:   14 12:07:37      -68.768405         0.015716
BFGS:   15 12:07:37      -68.768464         0.010976
BFGS:   16 12:07:37      -68.768496         0.004178
BFGS:   17 12:07:37      -68.768503         0.000891
BFGS:   18 12:07:37      -68.768503         0.000068
BFGS:   19 12:07:37      -68.768503         0.000008
BFGS:   20 12:07:37      -68.768503         0.000000
BFGS:   21 12:07:37      -68.768503         0.000000
BFGS:   22 12:07:37      -68.768503         0.000000
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