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 13:12:16     -315.587521        18.065052
BFGS:    1 13:12:16     -317.784799        14.819020
BFGS:    2 13:12:16     -319.609063        10.048185
BFGS:    3 13:12:16     -320.770344         6.891168
BFGS:    4 13:12:16     -321.579278         3.832460
BFGS:    5 13:12:16     -321.934629         1.068872
BFGS:    6 13:12:16     -321.965197         0.072777
BFGS:    7 13:12:16     -321.965321         0.042705
BFGS:    8 13:12:16     -321.965366         0.038930
BFGS:    9 13:12:16     -321.965417         0.027069
BFGS:   10 13:12:16     -321.965425         0.011078
BFGS:   11 13:12:16     -321.965431         0.001783
BFGS:   12 13:12:16     -321.965431         0.000419
BFGS:   13 13:12:16     -321.965431         0.000018
BFGS:   14 13:12:17     -321.965431         0.000004
BFGS:   15 13:12:17     -321.965431         0.000000
BFGS:   16 13:12:17     -321.965431         0.000000
BFGS:   17 13:12:17     -321.965431         0.000000
BFGS:   18 13:12:17     -321.965431         0.000000
Minimization converged after 18 steps.
Maximum force component: 2.473845800844525e-09 eV/Angstrom
Maximum stress component: 1.0854162573433142e-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([[4.923252669360548, -3.228034751662331e-17, -9.476462438347167e-39], [-2.461626334680274, 4.263661880915784, -4.332681222519719e-38], [-5.051742287665128e-37, -3.383915032877328e-36, 8.040670145520446]])
forces =  [[ 1.19749315e-29 -5.04515426e-30 -2.47384580e-09]
 [-1.10039911e-29  7.84801773e-30 -2.47384580e-09]
 [-4.11638269e-30  7.12978397e-30  2.47384580e-09]
 [ 1.55350462e-29 -4.48458156e-30  2.47384580e-09]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-3.34424963e-27 -3.91115518e-10 -1.58574258e-30]
 [ 3.38715975e-10  1.95557759e-10  1.05716172e-30]
 [-3.38715975e-10  1.95557759e-10 -1.05716172e-30]
 [ 3.34424963e-27  3.91115518e-10  1.05716172e-30]
 [-3.38715975e-10 -1.95557759e-10  1.05716172e-30]
 [ 3.38715975e-10 -1.95557759e-10  1.05716172e-30]]
stress =  [ 8.99516068e-12  8.99516068e-12 -1.08541626e-10  2.10929280e-32
  3.32127481e-33  1.12491035e-27]
energy per atom =  -26.830452606131107
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0