element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP9_180_i_d
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:
['5.1077', '1.0935059', '0.20837965']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Si']
representative atom coordinates =  [[0.20837965 0.4167593  0.        ]
 [0.5        0.         0.5       ]]
spacegroup =  180
cell =  [[5.1077, 0, 0], [-2.55385, 4.4233979549098, 0], [0, 0, 5.5853]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:36:35      -58.764746         0.397666
BFGS:    1 14:36:35      -58.778627         0.313590
BFGS:    2 14:36:35      -58.802720         0.086944
BFGS:    3 14:36:35      -58.803023         0.089658
BFGS:    4 14:36:35      -58.803480         0.086132
BFGS:    5 14:36:35      -58.803968         0.067176
BFGS:    6 14:36:35      -58.804150         0.034805
BFGS:    7 14:36:35      -58.804125         0.031930
BFGS:    8 14:36:35      -58.804115         0.036996
BFGS:    9 14:36:35      -58.804151         0.038970
BFGS:   10 14:36:35      -58.804326         0.040058
BFGS:   11 14:36:35      -58.804743         0.037577
BFGS:   12 14:36:35      -58.805438         0.039441
BFGS:   13 14:36:35      -58.806029         0.022341
BFGS:   14 14:36:35      -58.806273         0.005236
BFGS:   15 14:36:35      -58.806311         0.000387
BFGS:   16 14:36:35      -58.806310         0.000058
BFGS:   17 14:36:35      -58.806310         0.000003
BFGS:   18 14:36:35      -58.806310         0.000000
BFGS:   19 14:36:35      -58.806310         0.000000
BFGS:   20 14:36:35      -58.806310         0.000000
Minimization converged after 20 steps.
Maximum force component: 4.1973952053548584e-10 eV/Angstrom
Maximum stress component: 7.181647675676271e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si']
basis =  [[2.11598596e-01 4.23197192e-01 3.99004008e-34]
 [5.76802808e-01 7.88401404e-01 6.66666667e-01]
 [2.11598596e-01 7.88401404e-01 3.33333333e-01]
 [7.88401404e-01 5.76802808e-01 0.00000000e+00]
 [4.23197192e-01 2.11598596e-01 6.66666667e-01]
 [7.88401404e-01 2.11598596e-01 3.33333333e-01]
 [5.00000000e-01 5.01977455e-17 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 1.66666667e-01]
 [5.00000000e-01 5.00000000e-01 8.33333333e-01]]
cellpar =  Cell([[5.080873616093908, 7.485404092500557e-19, 9.232991427828956e-38], [-2.540436808046954, 4.400165624955423, 3.6293493857903404e-37], [-3.006058850836183e-37, -3.606260476915282e-38, 5.644352602487384]])
forces =  [[ 1.89971690e-26  4.19739521e-10  3.71050759e-30]
 [-3.63505088e-10 -2.09869760e-10  1.11315228e-30]
 [ 3.63505088e-10 -2.09869760e-10 -1.48420303e-30]
 [-1.89971690e-26 -4.19739521e-10 -1.66972841e-30]
 [ 3.63505088e-10  2.09869760e-10  2.61180129e-47]
 [-3.63505088e-10  2.09869760e-10 -2.96840607e-30]
 [ 6.68017093e-31 -1.15703955e-30 -7.42101517e-31]
 [ 1.33603419e-30  1.96831422e-49 -4.26708372e-30]
 [-1.00202564e-30  5.78519773e-31 -4.45260910e-30]]
stress =  [-3.88876562e-11 -3.88876562e-11 -7.18164768e-11  1.05875633e-32
 -6.60303058e-48 -1.11621176e-27]
energy per atom =  -6.438027797804323
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0