element(s):
['O']
AFLOW prototype label:
A_oP24_61_3c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569']
model name:
Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O', 'O']
representative atom coordinates =  [[0.96397784 0.54903628 0.82432575]
 [0.85504968 0.66977468 0.88726476]
 [0.74875817 0.62965334 0.01577257]]
spacegroup =  61
cell =  [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:10:28      -38.678645        24.586540
BFGS:    1 16:10:28      -45.004062        12.803661
BFGS:    2 16:10:28      -49.276732         6.904191
BFGS:    3 16:10:28      -49.400127         9.825249
BFGS:    4 16:10:28      -49.752809         2.008025
BFGS:    5 16:10:28      -49.920199         1.420832
BFGS:    6 16:10:28      -49.981355         2.588755
BFGS:    7 16:10:28      -50.010232         0.932172
BFGS:    8 16:10:28      -50.053324         0.740411
BFGS:    9 16:10:28      -49.568007         6.089874
BFGS:   10 16:10:29      -50.072647         0.629449
BFGS:   11 16:10:29      -50.086693         0.562854
BFGS:   12 16:10:29      -49.617601         5.767088
BFGS:   13 16:10:29      -50.097286         0.511656
BFGS:   14 16:10:29      -50.105360         0.443510
BFGS:   15 16:10:29      -49.962141         3.133066
BFGS:   16 16:10:29      -50.108394         0.007959
BFGS:   17 16:10:29      -50.108395         0.000785
BFGS:   18 16:10:29      -50.108395         0.000122
BFGS:   19 16:10:29      -50.108395         0.000004
BFGS:   20 16:10:29      -50.108395         0.000000
BFGS:   21 16:10:29      -50.108395         0.000000
BFGS:   22 16:10:29      -50.108395         0.000000
Minimization converged after 22 steps.
Maximum force component: 1.5618151644349498e-09 eV/Angstrom
Maximum stress component: 3.287755669985233e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis =  [[0.96861549 0.54556231 0.82093316]
 [0.53138451 0.45443769 0.32093316]
 [0.03138451 0.04556231 0.67906684]
 [0.46861549 0.95443769 0.17906684]
 [0.03138451 0.45443769 0.17906684]
 [0.46861549 0.54556231 0.67906684]
 [0.96861549 0.95443769 0.32093316]
 [0.53138451 0.04556231 0.82093316]
 [0.85507974 0.67330634 0.88573987]
 [0.64492026 0.32669366 0.38573987]
 [0.14492026 0.17330634 0.61426013]
 [0.35507974 0.82669366 0.11426013]
 [0.14492026 0.32669366 0.11426013]
 [0.35507974 0.67330634 0.61426013]
 [0.85507974 0.82669366 0.38573987]
 [0.64492026 0.17330634 0.88573987]
 [0.74409046 0.62959565 0.02069004]
 [0.75590954 0.37040435 0.52069004]
 [0.25590954 0.12959565 0.47930996]
 [0.24409046 0.87040435 0.97930996]
 [0.25590954 0.37040435 0.97930996]
 [0.24409046 0.62959565 0.47930996]
 [0.74409046 0.87040435 0.52069004]
 [0.75590954 0.12959565 0.02069004]]
cellpar =  Cell([[6.9385357121036915, -7.286143784372159e-35, 0.0], [6.921829043433195e-35, 7.597925765903111, 0.0], [0.0, 0.0, 7.831068795552439]])
forces =  [[ 1.07674801e-09  3.36079173e-10 -1.42146453e-09]
 [-1.07674801e-09 -3.36079173e-10 -1.42146453e-09]
 [-1.07674801e-09  3.36079173e-10  1.42146453e-09]
 [ 1.07674801e-09 -3.36079173e-10  1.42146453e-09]
 [-1.07674801e-09 -3.36079173e-10  1.42146453e-09]
 [ 1.07674801e-09  3.36079173e-10  1.42146453e-09]
 [ 1.07674801e-09 -3.36079173e-10 -1.42146453e-09]
 [-1.07674801e-09  3.36079173e-10 -1.42146453e-09]
 [ 2.49653547e-11 -1.56181516e-09  6.54083259e-10]
 [-2.49653547e-11  1.56181516e-09  6.54083259e-10]
 [-2.49653547e-11 -1.56181516e-09 -6.54083259e-10]
 [ 2.49653547e-11  1.56181516e-09 -6.54083259e-10]
 [-2.49653547e-11  1.56181516e-09 -6.54083259e-10]
 [ 2.49653547e-11 -1.56181516e-09 -6.54083259e-10]
 [ 2.49653547e-11  1.56181516e-09  6.54083259e-10]
 [-2.49653547e-11 -1.56181516e-09  6.54083259e-10]
 [-1.10171428e-09  1.22573740e-09  7.67380381e-10]
 [ 1.10171428e-09 -1.22573740e-09  7.67380381e-10]
 [ 1.10171428e-09  1.22573740e-09 -7.67380381e-10]
 [-1.10171428e-09 -1.22573740e-09 -7.67380381e-10]
 [ 1.10171428e-09 -1.22573740e-09 -7.67380381e-10]
 [-1.10171428e-09  1.22573740e-09 -7.67380381e-10]
 [-1.10171428e-09 -1.22573740e-09  7.67380381e-10]
 [ 1.10171428e-09  1.22573740e-09  7.67380381e-10]]
stress =  [-3.28775567e-11  1.42092474e-11 -2.96939143e-11  0.00000000e+00
  0.00000000e+00  2.39418410e-31]
energy per atom =  -2.0878497873557866
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0