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 16:21:56      -10.292788        1.2667
BFGS:    1 16:21:56      -10.312738        0.8542
BFGS:    2 16:21:56      -10.325051        0.0647
BFGS:    3 16:21:56      -10.325127        0.0030
BFGS:    4 16:21:56      -10.325127        0.0000
BFGS:    5 16:21:56      -10.325127        0.0000
Minimization converged after 5 steps.
Maximum force component: 1.871889310223196e-09 eV/Angstrom
Maximum stress component: 5.0794512896661e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O']
basis =  [[0.09543193 0.         0.15675758]
 [0.90456807 0.         0.84324242]
 [0.59543193 0.5        0.15675758]
 [0.40456807 0.5        0.84324242]]
cellpar =  Cell([[6.1331751051501415, -6.121751084157646e-20, 0.0005202885870325955], [-3.770775720884358e-20, 3.767599999999999, 7.880712611158888e-19], [-3.918006028113155, 8.436457546774638e-19, 3.849582915727828]])
forces =  [[ 8.95664654e-11 -3.92074930e-28 -1.87188931e-09]
 [-8.95664654e-11  3.92074930e-28  1.87188931e-09]
 [ 8.95664654e-11 -3.92074930e-28 -1.87188931e-09]
 [-8.95664654e-11  3.92074930e-28  1.87188931e-09]]
stress =  [ 1.16291315e-13  5.58148657e-48  5.07945129e-11 -1.02848033e-31
 -2.43042415e-12  4.92108929e-33]
energy per atom =  -2.581281707946285
===============================================
==== 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 16:21:57      -10.292557        1.2709
BFGS:    1 16:21:57      -10.312666        0.8568
BFGS:    2 16:21:57      -10.325050        0.0651
BFGS:    3 16:21:57      -10.325127        0.0030
BFGS:    4 16:21:57      -10.325127        0.0000
BFGS:    5 16:21:57      -10.325127        0.0000
Minimization converged after 5 steps.
Maximum force component: 1.7448051892188238e-09 eV/Angstrom
Maximum stress component: 6.949046337377092e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O']
basis =  [[1.81322959e-01 6.00440756e-36 8.71325333e-02]
 [8.18677041e-01 0.00000000e+00 9.12867467e-01]
 [6.81322959e-01 5.00000000e-01 8.71325333e-02]
 [3.18677041e-01 5.00000000e-01 9.12867467e-01]]
cellpar =  Cell([[4.807325100246446, -1.885921249178329e-20, -0.003271343113944737], [-1.5425285413485232e-20, 3.931099999999999, -7.132454589632883e-21], [-3.710145571921591, 9.266522990135423e-21, 2.917029565493191]])
forces =  [[-1.74480519e-09  8.31096660e-30 -8.06775979e-10]
 [ 1.74480519e-09 -8.31096660e-30  8.06775979e-10]
 [-1.74480519e-09  8.31096660e-30 -8.06775979e-10]
 [ 1.74480519e-09 -8.31096660e-30  8.06775979e-10]]
stress =  [6.94904634e-11 3.55592978e-51 1.48572020e-11 1.16499903e-31
 3.21315010e-11 2.51953139e-31]
energy per atom =  -2.581281707946282
===============================================
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