element(s):
['O', 'V']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.2364']
Parameter values for parameter set 1:
['4.4576']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'V']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[4.2364, 0, 0], [0, 4.2364, 0], [0, 0, 4.2364]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:39:00      -52.889381        0.3826
BFGS:    1 14:39:00      -52.895738        0.3697
BFGS:    2 14:39:00      -52.944109        0.2513
BFGS:    3 14:39:00      -52.974741        0.1319
BFGS:    4 14:39:01      -52.987489        0.0114
BFGS:    5 14:39:01      -52.987764        0.0001
BFGS:    6 14:39:01      -52.987763        0.0000
BFGS:    7 14:39:01      -52.987763        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.0663860969812378e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'V', 'V', 'V', 'V']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.29623566e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.12029457e-50 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[4.151570680169835, 4.470435953546287e-34, -1.4283684979139677e-34], [-2.0706710339389936e-32, 4.151570680169835, 1.4739219447473005e-17], [-6.363925553564863e-33, 1.4739219447472992e-17, 4.151570680169835]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 2.06638610e-13  2.06638610e-13  2.06638610e-13 -4.04843318e-30
  1.69847517e-33  5.35817466e-50]
energy per atom =  -6.569929641117404
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'V']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[4.4576, 0, 0], [0, 4.4576, 0], [0, 0, 4.4576]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:39:02      -51.812720        1.3367
BFGS:    1 14:39:02      -51.888748        1.2996
BFGS:    2 14:39:02      -52.077519        1.1980
BFGS:    3 14:39:03      -52.250640        1.0902
BFGS:    4 14:39:03      -52.407183        0.9762
BFGS:    5 14:39:03      -52.546236        0.8564
BFGS:    6 14:39:03      -52.667008        0.7320
BFGS:    7 14:39:03      -52.768934        0.6045
BFGS:    8 14:39:03      -52.851657        0.4752
BFGS:    9 14:39:03      -52.914983        0.3448
BFGS:   10 14:39:03      -52.958764        0.2133
BFGS:   11 14:39:03      -52.982840        0.0806
BFGS:   12 14:39:03      -52.987773        0.0006
BFGS:   13 14:39:03      -52.987763        0.0000
BFGS:   14 14:39:03      -52.987763        0.0000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.923382294709255e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'V', 'V', 'V', 'V']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.63903928e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 9.27807855e-35 5.00000000e-01]]
cellpar =  Cell([[4.151570680177398, -1.595935396606062e-33, -4.4234671027250275e-33], [-1.5891355955743245e-32, 4.151570680177398, 2.054170165314459e-18], [4.687643352283602e-33, 2.054170165314455e-18, 4.151570680177398]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.92338229e-12  3.92338229e-12  3.92338229e-12  2.01773096e-30
 -2.38382479e-34 -3.39755447e-52]
energy per atom =  -6.569929641117482
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0