element(s):
['O', 'V']
AFLOW prototype label:
A2B_tP6_136_f_a
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5143', '0.67108965', '0.29912182']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'V']
representative atom coordinates =  [[0.29912182 0.29912182 0.        ]
 [0.         0.         0.        ]]
spacegroup =  136
cell =  [[4.5143, 0, 0], [0, 4.5143, 0], [0, 0, 3.0295]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:16:43      -38.440308         2.035418
BFGS:    1 15:16:43      -38.625191         1.913182
BFGS:    2 15:16:43      -38.868707         1.139416
BFGS:    3 15:16:44      -38.883791         2.698484
BFGS:    4 15:16:44      -38.939929         0.945215
BFGS:    5 15:16:44      -38.964255         0.770710
BFGS:    6 15:16:44      -39.020858         0.527484
BFGS:    7 15:16:44      -39.066516         0.458047
BFGS:    8 15:16:44      -39.099080         0.364534
BFGS:    9 15:16:44      -39.120426         0.264749
BFGS:   10 15:16:44      -39.131663         0.219610
BFGS:   11 15:16:44      -39.134669         0.123784
BFGS:   12 15:16:44      -39.136045         0.010136
BFGS:   13 15:16:44      -39.136086         0.005201
BFGS:   14 15:16:44      -39.136090         0.001493
BFGS:   15 15:16:44      -39.136091         0.000230
BFGS:   16 15:16:44      -39.136092         0.000007
BFGS:   17 15:16:44      -39.136092         0.000000
BFGS:   18 15:16:44      -39.136092         0.000000
BFGS:   19 15:16:44      -39.136092         0.000000
Minimization converged after 19 steps.
Maximum force component: 2.5691954024058155e-10 eV/Angstrom
Maximum stress component: 1.0337624194796844e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'V', 'V']
basis =  [[3.11999754e-01 3.11999754e-01 3.12058604e-33]
 [6.88000246e-01 6.88000246e-01 0.00000000e+00]
 [1.88000246e-01 8.11999754e-01 5.00000000e-01]
 [8.11999754e-01 1.88000246e-01 5.00000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[4.315494907088508, 1.4391344170044108e-35, -3.341870331781146e-33], [6.065696312024512e-36, 4.315494907088508, -4.79665291218195e-18], [1.5006459055058536e-32, -3.872217474350883e-18, 3.147563498444406]])
forces =  [[ 2.56919540e-10  2.56919540e-10 -2.85564898e-28]
 [-2.56919540e-10 -2.56919540e-10  2.06109224e-28]
 [-2.56919540e-10  2.56919540e-10 -2.45837061e-28]
 [ 2.56919540e-10 -2.56919540e-10  2.85564898e-28]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-8.99596295e-11 -8.99596295e-11 -1.03376242e-10 -3.69432417e-27
  3.71685226e-30 -2.66911038e-46]
energy per atom =  -6.451294213666369
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0