element(s):
['Fe', 'Nb']
AFLOW prototype label:
A2B_hP24_194_fgh_ef
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'x5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0445', '3.244603', '0.097815402', '0.62358754', '0.34137435', '0.83429576']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'Fe', 'Nb', 'Nb']
representative atom coordinates =  [[0.33333333 0.66666667 0.62358754]
 [0.5        0.         0.        ]
 [0.83429576 0.66859152 0.25      ]
 [0.         0.         0.0978154 ]
 [0.33333333 0.66666667 0.34137435]]
spacegroup =  194
cell =  [[5.0445, 0, 0], [-2.52225, 4.3686651493906, 0], [0, 0, 16.3674]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:09:41     -499.047065        16.550822
BFGS:    1 09:09:42     -502.569998         4.145128
BFGS:    2 09:09:42     -501.321118        15.145072
BFGS:    3 09:09:42     -502.839649         1.434956
BFGS:    4 09:09:42     -502.842912         2.221233
BFGS:    5 09:09:42     -502.935507         0.933909
BFGS:    6 09:09:42     -502.955197         0.655907
BFGS:    7 09:09:43     -502.968076         0.405156
BFGS:    8 09:09:43     -502.975846         0.257664
BFGS:    9 09:09:43     -502.978761         0.229690
BFGS:   10 09:09:43     -502.982374         0.095814
BFGS:   11 09:09:43     -502.983020         0.036327
BFGS:   12 09:09:43     -502.983081         0.004671
BFGS:   13 09:09:43     -502.983082         0.000224
BFGS:   14 09:09:44     -502.983082         0.000011
BFGS:   15 09:09:44     -502.983082         0.000000
BFGS:   16 09:09:44     -502.983082         0.000000
BFGS:   17 09:09:44     -502.983082         0.000000
Minimization converged after 17 steps.
Maximum force component: 3.3931002500168115e-09 eV/Angstrom
Maximum stress component: 2.6044135144994377e-11 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 =  [[3.33333330e-01 6.66666670e-01 6.25223611e-01]
 [6.66666663e-01 3.33333337e-01 1.25223611e-01]
 [6.66666663e-01 3.33333337e-01 3.74776389e-01]
 [3.33333330e-01 6.66666670e-01 8.74776389e-01]
 [4.99999997e-01 3.33333345e-09 6.07733291e-53]
 [9.99999997e-01 5.00000003e-01 0.00000000e+00]
 [4.99999997e-01 5.00000003e-01 0.00000000e+00]
 [4.99999997e-01 3.33333345e-09 5.00000000e-01]
 [9.99999997e-01 5.00000003e-01 5.00000000e-01]
 [4.99999997e-01 5.00000003e-01 5.00000000e-01]
 [8.34567817e-01 6.69135643e-01 2.50000000e-01]
 [3.30864357e-01 1.65432183e-01 2.50000000e-01]
 [8.34567817e-01 1.65432183e-01 2.50000000e-01]
 [1.65432177e-01 3.30864363e-01 7.50000000e-01]
 [6.69135637e-01 8.34567823e-01 7.50000000e-01]
 [1.65432177e-01 8.34567823e-01 7.50000000e-01]
 [9.99999997e-01 3.33333345e-09 9.37003797e-02]
 [9.99999997e-01 3.33333345e-09 5.93700380e-01]
 [9.99999997e-01 3.33333345e-09 9.06299620e-01]
 [9.99999997e-01 3.33333345e-09 4.06299620e-01]
 [3.33333330e-01 6.66666670e-01 3.43747144e-01]
 [6.66666663e-01 3.33333337e-01 8.43747144e-01]
 [6.66666663e-01 3.33333337e-01 6.56252856e-01]
 [3.33333330e-01 6.66666670e-01 1.56252856e-01]]
cellpar =  Cell([[5.049219221127549, 1.3428804377068873e-18, -1.862765003990375e-36], [-2.5246096105637745, 4.372752114773134, -1.7465811621475366e-35], [7.909378784008998e-36, -4.6016637202218307e-35, 16.49221427224324]])
forces =  [[ 9.30587527e-47  1.14983106e-30  1.17200632e-10]
 [ 1.26547412e-30  1.07796662e-31  1.17200632e-10]
 [ 6.63855274e-31 -1.14983106e-30 -1.17200632e-10]
 [-9.95782911e-31 -5.74915532e-31 -1.17200632e-10]
 [ 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]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.30915672e-26  6.98443708e-10 -2.93851656e-45]
 [-6.04869994e-10 -3.49221854e-10  2.71042981e-31]
 [ 6.04869994e-10 -3.49221854e-10  1.24610879e-45]
 [ 1.30915672e-26 -6.98443708e-10  2.93851656e-45]
 [ 6.04869994e-10  3.49221854e-10 -1.69240776e-45]
 [-6.04869994e-10  3.49221854e-10 -5.42085962e-31]
 [-9.95782911e-31 -1.14983106e-30  3.39310025e-09]
 [-3.31927637e-31  1.72474660e-30  3.39310025e-09]
 [-1.32771055e-30 -5.74915532e-31 -3.39310025e-09]
 [ 1.32771055e-30  1.14983106e-30 -3.39310025e-09]
 [ 5.45628270e-46  2.29966213e-30  9.84033912e-10]
 [ 9.95782911e-31  1.72474660e-30  9.84033912e-10]
 [-1.74262009e-30  7.18644415e-31 -9.84033912e-10]
 [ 1.99156582e-30  2.74618473e-45 -9.84033912e-10]]
stress =  [ 2.51548709e-11  2.51548709e-11 -2.60441351e-11 -5.46936127e-33
 -3.15773720e-33 -7.58534574e-27]
energy per atom =  -20.95762841338652
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0