element(s):
['Fe', 'Nb']
AFLOW prototype label:
A2B_oC24_63_acg_f
Parameter names:
['a', 'b/a', 'c/a', 'y2', 'y3', 'z3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0192', '1.7439632', '1.6306383', '0.8336312', '0.66503338', '0.94252422', '0.25221723', '0.086011558']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'Fe', 'Nb']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.8336312  0.25      ]
 [0.25221723 0.08601156 0.25      ]
 [0.         0.66503338 0.94252422]]
spacegroup =  63
cell =  [[5.0192, 0, 0], [0, 8.7533, 0], [0, 0, 8.1845]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:13:00     -500.326918        13.762625
BFGS:    1 15:13:00     -502.454158         4.391410
BFGS:    2 15:13:00     -502.753630         3.153993
BFGS:    3 15:13:01     -502.702989         4.929997
BFGS:    4 15:13:01     -502.985869         0.895030
BFGS:    5 15:13:02     -503.000925         0.836599
BFGS:    6 15:13:02     -503.038429         0.449259
BFGS:    7 15:13:02     -503.047575         0.471749
BFGS:    8 15:13:03     -503.054940         0.465195
BFGS:    9 15:13:03     -503.062957         0.289044
BFGS:   10 15:13:03     -503.066192         0.099797
BFGS:   11 15:13:04     -503.066870         0.037381
BFGS:   12 15:13:04     -503.066975         0.028459
BFGS:   13 15:13:04     -503.067002         0.026320
BFGS:   14 15:13:05     -503.067026         0.018489
BFGS:   15 15:13:05     -503.067049         0.007383
BFGS:   16 15:13:05     -503.067060         0.003210
BFGS:   17 15:13:06     -503.067062         0.000782
BFGS:   18 15:13:06     -503.067062         0.000164
BFGS:   19 15:13:06     -503.067062         0.000011
BFGS:   20 15:13:07     -503.067062         0.000001
BFGS:   21 15:13:07     -503.067062         0.000000
BFGS:   22 15:13:07     -503.067062         0.000000
Minimization converged after 22 steps.
Maximum force component: 4.232024534349903e-09 eV/Angstrom
Maximum stress component: 4.2241311167763136e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.77403170e-35 8.32157534e-01 2.50000000e-01]
 [7.73122749e-35 1.67842466e-01 7.50000000e-01]
 [5.00000000e-01 3.32157534e-01 2.50000000e-01]
 [5.00000000e-01 6.67842466e-01 7.50000000e-01]
 [2.51763698e-01 8.39212328e-02 2.50000000e-01]
 [7.48236302e-01 9.16078767e-01 7.50000000e-01]
 [7.48236302e-01 8.39212328e-02 2.50000000e-01]
 [2.51763698e-01 9.16078767e-01 7.50000000e-01]
 [7.51763698e-01 5.83921233e-01 2.50000000e-01]
 [2.48236302e-01 4.16078767e-01 7.50000000e-01]
 [2.48236302e-01 5.83921233e-01 2.50000000e-01]
 [7.51763698e-01 4.16078767e-01 7.50000000e-01]
 [0.00000000e+00 6.66666667e-01 9.37400745e-01]
 [3.60465285e-35 3.33333333e-01 4.37400745e-01]
 [0.00000000e+00 6.66666667e-01 5.62599255e-01]
 [2.04330334e-35 3.33333333e-01 6.25992550e-02]
 [5.00000000e-01 1.66666667e-01 9.37400745e-01]
 [5.00000000e-01 8.33333333e-01 4.37400745e-01]
 [5.00000000e-01 1.66666667e-01 5.62599255e-01]
 [5.00000000e-01 8.33333333e-01 6.25992550e-02]]
cellpar =  Cell([[5.04909988138665, -1.3229030001155254e-37, 0.0], [-1.712892192635593e-35, 8.745297527473946, 0.0], [0.0, 0.0, 8.24674609023892]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 3.73409766e-31  4.23202453e-09  8.13191948e-31]
 [-2.48939844e-31 -4.23202453e-09 -8.13191948e-31]
 [-1.24469922e-31  4.23202453e-09  4.06595974e-31]
 [ 3.73409766e-31 -4.23202453e-09 -4.06595974e-31]
 [ 1.48161503e-09  3.25871408e-09 -1.21978792e-30]
 [-1.48161503e-09 -3.25871408e-09  1.21978792e-30]
 [-1.48161503e-09  3.25871408e-09 -8.13191948e-31]
 [ 1.48161503e-09 -3.25871408e-09 -8.13191948e-31]
 [ 1.48161503e-09  3.25871408e-09 -4.06595974e-31]
 [-1.48161503e-09 -3.25871408e-09  8.13191948e-31]
 [-1.48161503e-09  3.25871408e-09  8.13191948e-31]
 [ 1.48161503e-09 -3.25871408e-09 -1.62638390e-30]
 [-2.48939844e-31 -2.86208745e-09 -2.10457023e-10]
 [-4.35644727e-31  2.86208745e-09 -2.10457023e-10]
 [-4.66762207e-32 -2.86208745e-09  2.10457023e-10]
 [-4.97879688e-31  2.86208745e-09  2.10457023e-10]
 [-2.48939844e-31 -2.86208745e-09 -2.10457023e-10]
 [-5.60114649e-31  2.86208745e-09 -2.10457023e-10]
 [-1.24469922e-31 -2.86208745e-09  2.10457023e-10]
 [-3.11174805e-31  2.86208745e-09  2.10457023e-10]]
stress =  [-4.04747420e-10  2.11642379e-10  4.22413112e-10  0.00000000e+00
  0.00000000e+00 -4.46634113e-33]
energy per atom =  -20.961127575048746
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_oC24_63_acg_f, while relaxed is A2B_hP12_194_ah_f. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.