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 16:07:35      -68.686713         0.509976
BFGS:    1 16:07:35      -68.698718         0.474218
BFGS:    2 16:07:35      -68.752577         0.235755
BFGS:    3 16:07:35      -68.764330         0.086961
BFGS:    4 16:07:35      -68.765434         0.079180
BFGS:    5 16:07:35      -68.767792         0.032224
BFGS:    6 16:07:35      -68.768110         0.027609
BFGS:    7 16:07:35      -68.768162         0.020492
BFGS:    8 16:07:35      -68.768182         0.017490
BFGS:    9 16:07:35      -68.768234         0.012869
BFGS:   10 16:07:35      -68.768274         0.010850
BFGS:   11 16:07:35      -68.768303         0.011921
BFGS:   12 16:07:35      -68.768323         0.013984
BFGS:   13 16:07:35      -68.768354         0.015849
BFGS:   14 16:07:35      -68.768405         0.015716
BFGS:   15 16:07:35      -68.768464         0.010976
BFGS:   16 16:07:35      -68.768496         0.004178
BFGS:   17 16:07:35      -68.768503         0.000891
BFGS:   18 16:07:35      -68.768503         0.000068
BFGS:   19 16:07:36      -68.768503         0.000008
BFGS:   20 16:07:36      -68.768503         0.000000
BFGS:   21 16:07:36      -68.768503         0.000000
BFGS:   22 16:07:36      -68.768503         0.000000
Minimization converged after 22 steps.
Maximum force component: 3.057978829873595e-09 eV/Angstrom
Maximum stress component: 6.975296349997617e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [4.03107831e-01 7.99912101e-01 0.00000000e+00]
 [5.96892169e-01 2.00087899e-01 5.41099911e-35]
 [2.00087899e-01 4.03107831e-01 0.00000000e+00]
 [7.99912101e-01 5.96892169e-01 0.00000000e+00]
 [9.03107831e-01 2.99912101e-01 5.00000000e-01]
 [9.68921691e-02 7.00087899e-01 5.00000000e-01]
 [7.00087899e-01 9.03107831e-01 5.00000000e-01]
 [2.99912101e-01 9.68921691e-02 5.00000000e-01]]
cellpar =  Cell([[5.759968109283819, 8.44134544037819e-20, 1.106236727774667e-31], [-8.441345440378193e-20, 5.759968109283819, 3.131172866816281e-18], [1.134151710572795e-33, 1.952473655160502e-18, 3.559287121621354]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-3.05797883e-09  1.18930258e-09  6.46516076e-28]
 [ 3.05797883e-09 -1.18930258e-09 -6.46559948e-28]
 [-1.18930258e-09 -3.05797883e-09 -1.66234607e-27]
 [ 1.18930258e-09  3.05797883e-09  1.66234607e-27]
 [-3.05797883e-09  1.18930258e-09  6.46516076e-28]
 [ 3.05797883e-09 -1.18930258e-09 -6.46559948e-28]
 [-1.18930258e-09 -3.05797883e-09 -1.66234607e-27]
 [ 1.18930258e-09  3.05797883e-09  1.66234607e-27]]
stress =  [ 3.02530836e-10  3.02530836e-10  6.97529635e-10 -1.31742255e-25
 -1.15296803e-44 -1.03825086e-45]
energy per atom =  -2.9866757260134187
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0