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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 09:12:25     -154.046345       32.7358
BFGS:    1 09:12:25     -158.488479       27.0470
BFGS:    2 09:12:25     -161.425201       21.3591
BFGS:    3 09:12:25     -164.124655       16.2696
BFGS:    4 09:12:25     -165.970735       12.6438
BFGS:    5 09:12:25     -167.328409       10.1256
BFGS:    6 09:12:25     -168.299173        8.7682
BFGS:    7 09:12:25     -169.138626        7.9361
BFGS:    8 09:12:25     -169.844063        7.0418
BFGS:    9 09:12:25     -170.454378        6.2419
BFGS:   10 09:12:25     -170.974915        5.4542
BFGS:   11 09:12:25     -171.409107        4.6727
BFGS:   12 09:12:25     -171.760423        3.8940
BFGS:   13 09:12:25     -172.031896        3.1207
BFGS:   14 09:12:25     -172.229744        2.3536
BFGS:   15 09:12:25     -172.361075        1.5819
BFGS:   16 09:12:25     -172.436245        0.8676
BFGS:   17 09:12:25     -172.466524        0.4753
BFGS:   18 09:12:25     -172.471077        0.5003
BFGS:   19 09:12:25     -172.474574        0.4080
BFGS:   20 09:12:25     -172.475889        0.2636
BFGS:   21 09:12:25     -172.476715        0.1953
BFGS:   22 09:12:25     -172.477164        0.0949
BFGS:   23 09:12:25     -172.477269        0.0146
BFGS:   24 09:12:25     -172.477277        0.0147
BFGS:   25 09:12:25     -172.477279        0.0016
BFGS:   26 09:12:25     -172.477279        0.0009
BFGS:   27 09:12:26     -172.477279        0.0002
BFGS:   28 09:12:26     -172.477279        0.0000
BFGS:   29 09:12:26     -172.477279        0.0000
BFGS:   30 09:12:26     -172.477279        0.0000
BFGS:   31 09:12:26     -172.477279        0.0000
Minimization converged after 31 steps.
Maximum force component: 2.377633673766259e-09 eV/Angstrom
Maximum stress component: 4.7253914714023483e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis =  [[0.00000000e+00 0.00000000e+00 3.76678546e-01]
 [5.00000000e-01 5.00000000e-01 6.23321454e-01]
 [0.00000000e+00 5.00000000e-01 2.61471032e-01]
 [5.00000000e-01 0.00000000e+00 7.38528968e-01]
 [2.43601768e-33 7.62399967e-01 8.66384860e-01]
 [0.00000000e+00 2.37600033e-01 8.66384860e-01]
 [5.00000000e-01 2.62399967e-01 1.33615140e-01]
 [5.00000000e-01 7.37600033e-01 1.33615140e-01]]
cellpar =  Cell([3.9803661285311605, 5.137324553318577, 4.897419514415379])
forces =  [[ 0.00000000e+00  0.00000000e+00 -2.37763367e-09]
 [ 0.00000000e+00  0.00000000e+00  2.37763367e-09]
 [ 0.00000000e+00  0.00000000e+00 -8.94352230e-10]
 [ 0.00000000e+00  0.00000000e+00  8.94352230e-10]
 [ 0.00000000e+00 -8.60704707e-10  1.22008221e-09]
 [ 0.00000000e+00  8.60704707e-10  1.22008221e-09]
 [-1.56997761e-30 -8.60704707e-10 -1.22008221e-09]
 [ 7.84988807e-31  8.60704707e-10 -1.22008221e-09]]
stress =  [-3.20219026e-11 -4.72539147e-11 -1.67192281e-11  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -21.559659910814375
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0