element(s):
['Nb', 'Ni']
AFLOW prototype label:
AB2_hP12_194_f_ah
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8146', '1.6366676', '0.56167626', '0.16738853']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Nb', 'Ni', 'Ni']
representative atom coordinates =  [[0.33333333 0.66666667 0.06167626]
 [0.         0.         0.        ]
 [0.83261147 0.66522294 0.25      ]]
spacegroup =  194
cell =  [[4.8146, 0, 0], [-2.4073, 4.1695659090606, 0], [0, 0, 7.8799]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 20:24:19     -315.587521       18.0651
BFGS:    1 20:24:19     -317.784799       14.8190
BFGS:    2 20:24:20     -319.609063       10.0482
BFGS:    3 20:24:20     -320.770344        6.8912
BFGS:    4 20:24:20     -321.579278        3.8325
BFGS:    5 20:24:20     -321.934629        1.0689
BFGS:    6 20:24:20     -321.965197        0.0728
BFGS:    7 20:24:20     -321.965321        0.0427
BFGS:    8 20:24:20     -321.965366        0.0389
BFGS:    9 20:24:20     -321.965417        0.0271
BFGS:   10 20:24:21     -321.965425        0.0111
BFGS:   11 20:24:21     -321.965431        0.0018
BFGS:   12 20:24:21     -321.965431        0.0004
BFGS:   13 20:24:21     -321.965431        0.0000
BFGS:   14 20:24:21     -321.965431        0.0000
BFGS:   15 20:24:21     -321.965431        0.0000
BFGS:   16 20:24:21     -321.965431        0.0000
BFGS:   17 20:24:22     -321.965431        0.0000
BFGS:   18 20:24:22     -321.965431        0.0000
Minimization converged after 18 steps.
Maximum force component: 2.474015392907086e-09 eV/Angstrom
Maximum stress component: 1.0854540730193985e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis =  [[3.33333330e-01 6.66666670e-01 6.25030678e-02]
 [6.66666663e-01 3.33333337e-01 5.62503068e-01]
 [6.66666663e-01 3.33333337e-01 9.37496932e-01]
 [3.33333330e-01 6.66666670e-01 4.37496932e-01]
 [9.99999997e-01 3.33333321e-09 7.04465174e-18]
 [9.99999997e-01 3.33333321e-09 5.00000000e-01]
 [8.33338231e-01 6.66676473e-01 2.50000000e-01]
 [3.33323527e-01 1.66661769e-01 2.50000000e-01]
 [8.33338231e-01 1.66661769e-01 2.50000000e-01]
 [1.66661762e-01 3.33323534e-01 7.50000000e-01]
 [6.66676466e-01 8.33338238e-01 7.50000000e-01]
 [1.66661762e-01 8.33338238e-01 7.50000000e-01]]
cellpar =  Cell([[4.923252669360546, -2.997210837191837e-17, 2.214325673736217e-37], [-2.461626334680273, 4.263661880915784, 1.2751096309587825e-36], [9.78071740221046e-37, -1.5558617838640725e-36, 8.040670145520446]])
forces =  [[-1.29458719e-30  2.24229078e-30 -2.47401539e-09]
 [-1.57212605e-46  4.48458156e-30 -2.47401539e-09]
 [ 1.42404590e-29 -2.24229078e-30  2.47401539e-09]
 [-5.17834874e-30  4.48458156e-30  2.47401539e-09]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.15585659e-26 -3.91215028e-10 -5.28580861e-31]
 [ 3.38802153e-10  1.95607514e-10  5.28580861e-31]
 [-3.38802153e-10  1.95607514e-10 -5.28580861e-31]
 [-1.15585659e-26  3.91215028e-10 -3.96435646e-31]
 [-3.38802153e-10 -1.95607514e-10  1.65181519e-31]
 [ 3.38802153e-10 -1.95607514e-10 -2.64290430e-31]]
stress =  [ 8.99193948e-12  8.99193948e-12 -1.08545407e-10 -3.25981614e-32
 -3.32127481e-33 -1.15443409e-27]
energy per atom =  -26.830452606131114
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0