element(s):
['O']
AFLOW prototype label:
A_mC4_12_i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399']
Parameter values for parameter set 1:
['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687']
model name:
Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.09721958 0.         0.15969399]]
spacegroup =  12
cell =  [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:30:20      -10.292788         1.266664
BFGS:    1 16:30:20      -10.312738         0.854215
BFGS:    2 16:30:20      -10.325051         0.064655
BFGS:    3 16:30:20      -10.325127         0.002963
BFGS:    4 16:30:20      -10.325127         0.000011
BFGS:    5 16:30:20      -10.325127         0.000000
Minimization converged after 5 steps.
Maximum force component: 1.8718608885137655e-09 eV/Angstrom
Maximum stress component: 5.0793741661482514e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O']
basis =  [[9.54319317e-02 6.38977713e-36 1.56757583e-01]
 [9.04568068e-01 0.00000000e+00 8.43242417e-01]
 [5.95431932e-01 5.00000000e-01 1.56757583e-01]
 [4.04568068e-01 5.00000000e-01 8.43242417e-01]]
cellpar =  Cell([[6.1331751051501415, -6.121673026513842e-20, 0.0005202885870336711], [-3.7707276850260795e-20, 3.767599999999999, 7.880612218893354e-19], [-3.918006028113155, 8.436349974627457e-19, 3.8495829157278285]])
forces =  [[ 8.95650221e-11 -3.92063977e-28 -1.87186089e-09]
 [-8.95650221e-11  3.92063977e-28  1.87186089e-09]
 [ 8.95650221e-11 -3.92063977e-28 -1.87186089e-09]
 [-8.95650221e-11  3.92063977e-28  1.87186089e-09]]
stress =  [ 1.16289442e-13  5.58127424e-48  5.07937417e-11 -1.02845138e-31
 -2.43038498e-12  4.92094731e-33]
energy per atom =  -2.5812817079462844
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.18473196 0.         0.08877069]]
spacegroup =  12
cell =  [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:30:23      -10.292557         1.270934
BFGS:    1 16:30:23      -10.312666         0.856774
BFGS:    2 16:30:23      -10.325050         0.065080
BFGS:    3 16:30:23      -10.325127         0.002991
BFGS:    4 16:30:23      -10.325127         0.000011
BFGS:    5 16:30:23      -10.325127         0.000000
Minimization converged after 5 steps.
Maximum force component: 1.7448655853513628e-09 eV/Angstrom
Maximum stress component: 6.949286877424887e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O']
basis =  [[0.18132296 0.         0.08713253]
 [0.81867704 0.         0.91286747]
 [0.68132296 0.5        0.08713253]
 [0.31867704 0.5        0.91286747]]
cellpar =  Cell([[4.807325100246447, -1.8859212491783486e-20, -0.003271343113944656], [-1.5425285413485235e-20, 3.931099999999999, -7.132454589632876e-21], [-3.710145571921591, 9.266522990135582e-21, 2.917029565493192]])
forces =  [[-1.74486559e-09  8.31125196e-30 -8.06802625e-10]
 [ 1.74486559e-09 -8.31125196e-30  8.06802625e-10]
 [-1.74486559e-09  8.31125196e-30 -8.06802625e-10]
 [ 1.74486559e-09 -8.31125196e-30  8.06802625e-10]]
stress =  [6.94928688e-11 3.55603440e-51 1.48576927e-11 1.16503951e-31
 3.21326133e-11 2.51961860e-31]
energy per atom =  -2.5812817079462853
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1