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 17:01:12      -38.678645       24.5865
BFGS:    1 17:01:12      -45.004062       12.8037
BFGS:    2 17:01:12      -49.276732        6.9042
BFGS:    3 17:01:12      -49.400127        9.8252
BFGS:    4 17:01:13      -49.752809        2.0080
BFGS:    5 17:01:13      -49.920199        1.4208
BFGS:    6 17:01:13      -49.981355        2.5888
BFGS:    7 17:01:13      -50.010232        0.9322
BFGS:    8 17:01:13      -50.053324        0.7404
BFGS:    9 17:01:13      -49.568007        6.0899
BFGS:   10 17:01:13      -50.072647        0.6294
BFGS:   11 17:01:13      -50.086693        0.5629
BFGS:   12 17:01:13      -49.617601        5.7671
BFGS:   13 17:01:13      -50.097286        0.5117
BFGS:   14 17:01:13      -50.105360        0.4435
BFGS:   15 17:01:13      -49.962141        3.1331
BFGS:   16 17:01:13      -50.108394        0.0080
BFGS:   17 17:01:13      -50.108395        0.0008
BFGS:   18 17:01:13      -50.108395        0.0001
BFGS:   19 17:01:13      -50.108395        0.0000
BFGS:   20 17:01:13      -50.108395        0.0000
BFGS:   21 17:01:13      -50.108395        0.0000
BFGS:   22 17:01:13      -50.108395        0.0000
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, -1.9046469711884273e-35, 0.0], [-2.079914860479484e-34, 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