element(s):
['O', 'Ta']
AFLOW prototype label:
A5B2_oP7_47_afgj_bc
Parameter names:
['a', 'b/a', 'c/a', 'x6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.5473', '0.59624578', '0.56713454', '0.67967584']
model name:
Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O', 'O', 'O', 'Ta', 'Ta']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.5        0.5        0.        ]
 [0.         0.5        0.5       ]
 [0.67967584 0.         0.5       ]
 [0.5        0.         0.        ]
 [0.         0.         0.5       ]]
spacegroup =  47
cell =  [[6.5473, 0, 0], [0, 3.9038, 0], [0, 0, 3.7132]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:13:05      -49.676632        0.9244
BFGS:    1 18:13:05      -49.699027        0.8226
BFGS:    2 18:13:05      -49.777242        0.7347
BFGS:    3 18:13:05      -49.839602        0.6619
BFGS:    4 18:13:05      -49.875387        0.5291
BFGS:    5 18:13:06      -49.889872        0.3779
BFGS:    6 18:13:06      -49.895632        0.4051
BFGS:    7 18:13:06      -49.907692        0.3544
BFGS:    8 18:13:06      -49.912776        0.2398
BFGS:    9 18:13:06      -49.916847        0.2080
BFGS:   10 18:13:06      -49.918237        0.1131
BFGS:   11 18:13:06      -49.918668        0.0284
BFGS:   12 18:13:06      -49.918709        0.0226
BFGS:   13 18:13:06      -49.918719        0.0181
BFGS:   14 18:13:06      -49.918734        0.0091
BFGS:   15 18:13:06      -49.918744        0.0048
BFGS:   16 18:13:06      -49.918747        0.0014
BFGS:   17 18:13:06      -49.918747        0.0003
BFGS:   18 18:13:06      -49.918747        0.0000
BFGS:   19 18:13:06      -49.918747        0.0000
BFGS:   20 18:13:06      -49.918747        0.0000
BFGS:   21 18:13:06      -49.918747        0.0000
Minimization converged after 21 steps.
Maximum force component: 2.3841489893428047e-09 eV/Angstrom
Maximum stress component: 1.848467581331845e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'Ta', 'Ta']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [6.73680112e-01 0.00000000e+00 5.00000000e-01]
 [3.26319888e-01 1.42013493e-35 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[6.269535504897004, 0.0, 0.0], [0.0, 3.9762831560256666, 1.9795120278949844e-37], [0.0, 4.774413173640108e-37, 3.776943528476634]])
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]
 [-2.38414899e-09  0.00000000e+00  0.00000000e+00]
 [ 2.38414899e-09  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-1.84846758e-10 -4.86355463e-11 -4.08161004e-11  1.49280238e-48
  0.00000000e+00  0.00000000e+00]
energy per atom =  -7.131249576165865
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0