element(s):
['O', 'Ta']
AFLOW prototype label:
AB4_tP5_123_c_abh
Parameter names:
['a', 'c/a', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2903', '2.2636842', '0.71850419']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Ta', 'Ta', 'Ta']
representative atom coordinates =  [[0.5        0.5        0.        ]
 [0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.5        0.5        0.71850419]]
spacegroup =  123
cell =  [[3.2903, 0, 0], [0, 3.2903, 0], [0, 0, 7.4482]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:23:37      -52.470140      199.5157
BFGS:    1 09:23:37      -79.389444      172.5998
BFGS:    2 09:23:37      -87.878863      147.3708
BFGS:    3 09:23:37      -96.959448      135.0613
BFGS:    4 09:23:37     -103.898622      125.3986
BFGS:    5 09:23:37     -109.802191      117.1477
BFGS:    6 09:23:37     -115.101383      109.5692
BFGS:    7 09:23:37     -120.050864      102.2504
BFGS:    8 09:23:37     -124.761542       95.0054
BFGS:    9 09:23:37     -129.309542       87.7313
BFGS:   10 09:23:37     -133.680265       80.3467
BFGS:   11 09:23:37     -137.875865       72.9390
BFGS:   12 09:23:37     -141.836443       65.6318
BFGS:   13 09:23:37     -145.517379       58.5259
BFGS:   14 09:23:37     -148.883660       51.7030
BFGS:   15 09:23:37     -151.915684       45.2172
BFGS:   16 09:23:37     -154.606020       39.1016
BFGS:   17 09:23:37     -156.957233       33.4257
BFGS:   18 09:23:37     -158.971233       28.1054
BFGS:   19 09:23:37     -160.674574       23.2126
BFGS:   20 09:23:37     -162.071670       18.6740
BFGS:   21 09:23:37     -163.193074       14.4795
BFGS:   22 09:23:37     -164.051296       10.6402
BFGS:   23 09:23:37     -164.665451        7.1411
BFGS:   24 09:23:37     -165.054831        3.9661
BFGS:   25 09:23:37     -165.238285        1.1625
BFGS:   26 09:23:37     -165.258689        0.3501
BFGS:   27 09:23:37     -165.259013        0.1887
BFGS:   28 09:23:37     -165.259093        0.1110
BFGS:   29 09:23:37     -165.259165        0.0196
BFGS:   30 09:23:37     -165.259169        0.0036
BFGS:   31 09:23:37     -165.259169        0.0004
BFGS:   32 09:23:37     -165.259169        0.0000
BFGS:   33 09:23:37     -165.259169        0.0000
BFGS:   34 09:23:37     -165.259169        0.0000
Minimization converged after 34 steps.
Maximum force component: 1.5912073182380182e-09 eV/Angstrom
Maximum stress component: 7.955162767342185e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'Ta', 'Ta', 'Ta', 'Ta']
basis =  [[5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.48566072e-48 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 7.49876221e-01]
 [5.00000000e-01 5.00000000e-01 2.50123779e-01]]
cellpar =  Cell([[3.303239706870034, -1.2150598835090297e-34, -3.024043047619659e-32], [1.4031110951528262e-34, 3.303239706870035, 7.411523338942983e-18], [3.075802418055135e-32, -1.669513922842369e-17, 9.342245099090274]])
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]
 [ 6.51449166e-31 -2.84423213e-27  1.59120732e-09]
 [-9.77173750e-31  2.84423213e-27 -1.59120732e-09]]
stress =  [-2.01232718e-11 -2.01232718e-11 -7.95516277e-11  6.84845234e-26
 -3.19535489e-33  2.77710066e-48]
energy per atom =  -33.05183375786939
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0