element(s):
['Mo', 'Ni']
AFLOW prototype label:
AB3_oP8_59_a_be
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2292', '1.1758725', '1.0490164', '0.34633079', '0.33257991', '0.99816406', '0.84070552']
model name:
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mo', 'Ni', 'Ni']
representative atom coordinates =  [[0.         0.         0.34633079]
 [0.         0.5        0.33257991]
 [0.         0.74816406 0.84070552]]
spacegroup =  59
cell =  [[4.2292, 0, 0], [0, 4.973, 0], [0, 0, 4.4365]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:13:04      -57.078655        0.7640
BFGS:    1 09:13:04      -57.094736        0.7061
BFGS:    2 09:13:04      -57.147189        0.4494
BFGS:    3 09:13:04      -57.168686        0.2056
BFGS:    4 09:13:04      -57.170489        0.1358
BFGS:    5 09:13:04      -57.171620        0.1199
BFGS:    6 09:13:04      -57.174578        0.1461
BFGS:    7 09:13:04      -57.176710        0.1269
BFGS:    8 09:13:04      -57.178177        0.0802
BFGS:    9 09:13:04      -57.179088        0.0787
BFGS:   10 09:13:04      -57.179998        0.0600
BFGS:   11 09:13:04      -57.180614        0.0323
BFGS:   12 09:13:04      -57.180846        0.0234
BFGS:   13 09:13:04      -57.180898        0.0158
BFGS:   14 09:13:04      -57.180921        0.0167
BFGS:   15 09:13:04      -57.180944        0.0159
BFGS:   16 09:13:04      -57.180963        0.0118
BFGS:   17 09:13:04      -57.180981        0.0105
BFGS:   18 09:13:04      -57.180999        0.0100
BFGS:   19 09:13:04      -57.181014        0.0072
BFGS:   20 09:13:04      -57.181021        0.0041
BFGS:   21 09:13:04      -57.181024        0.0045
BFGS:   22 09:13:04      -57.181025        0.0034
BFGS:   23 09:13:04      -57.181026        0.0018
BFGS:   24 09:13:04      -57.181026        0.0010
BFGS:   25 09:13:04      -57.181026        0.0007
BFGS:   26 09:13:04      -57.181027        0.0007
BFGS:   27 09:13:04      -57.181027        0.0005
BFGS:   28 09:13:04      -57.181027        0.0002
BFGS:   29 09:13:04      -57.181027        0.0001
BFGS:   30 09:13:04      -57.181027        0.0000
BFGS:   31 09:13:04      -57.181027        0.0000
BFGS:   32 09:13:04      -57.181027        0.0000
BFGS:   33 09:13:04      -57.181027        0.0000
Minimization converged after 33 steps.
Maximum force component: 7.360981211446469e-09 eV/Angstrom
Maximum stress component: 4.676323225795632e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis =  [[0.00000000e+00 0.00000000e+00 3.39043440e-01]
 [5.00000000e-01 5.00000000e-01 6.60956560e-01]
 [0.00000000e+00 5.00000000e-01 3.30954854e-01]
 [5.00000000e-01 0.00000000e+00 6.69045146e-01]
 [1.89331875e-33 7.50344522e-01 8.35743708e-01]
 [0.00000000e+00 2.49655478e-01 8.35743708e-01]
 [5.00000000e-01 2.50344522e-01 1.64256292e-01]
 [5.00000000e-01 7.49655478e-01 1.64256292e-01]]
cellpar =  Cell([4.240130863042235, 5.103084944468027, 4.455239387147627])
forces =  [[ 0.00000000e+00  0.00000000e+00  5.84393388e-09]
 [ 0.00000000e+00  0.00000000e+00 -5.84393388e-09]
 [ 0.00000000e+00  0.00000000e+00  6.07636580e-09]
 [ 0.00000000e+00  0.00000000e+00 -6.07636580e-09]
 [-1.30659120e-32 -1.62591516e-09 -7.36098121e-09]
 [ 0.00000000e+00  1.62591516e-09 -7.36098121e-09]
 [ 0.00000000e+00 -1.62591516e-09  7.36098121e-09]
 [ 0.00000000e+00  1.62591516e-09  7.36098121e-09]]
stress =  [1.77685607e-11 1.34974777e-10 4.67632323e-10 0.00000000e+00
 0.00000000e+00 0.00000000e+00]
energy per atom =  -3.017825858968604
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0