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 23:10:56      -58.764746        0.3977
BFGS:    1 23:10:56      -58.778627        0.3136
BFGS:    2 23:10:56      -58.802720        0.0869
BFGS:    3 23:10:56      -58.803023        0.0897
BFGS:    4 23:10:56      -58.803480        0.0861
BFGS:    5 23:10:56      -58.803968        0.0672
BFGS:    6 23:10:56      -58.804150        0.0348
BFGS:    7 23:10:56      -58.804125        0.0319
BFGS:    8 23:10:56      -58.804115        0.0370
BFGS:    9 23:10:56      -58.804151        0.0390
BFGS:   10 23:10:56      -58.804326        0.0401
BFGS:   11 23:10:56      -58.804743        0.0376
BFGS:   12 23:10:56      -58.805438        0.0394
BFGS:   13 23:10:56      -58.806029        0.0223
BFGS:   14 23:10:56      -58.806273        0.0052
BFGS:   15 23:10:56      -58.806311        0.0004
BFGS:   16 23:10:56      -58.806310        0.0001
BFGS:   17 23:10:56      -58.806310        0.0000
BFGS:   18 23:10:56      -58.806310        0.0000
BFGS:   19 23:10:56      -58.806310        0.0000
BFGS:   20 23:10:56      -58.806310        0.0000
Minimization converged after 20 steps.
Maximum force component: 4.1974407371836077e-10 eV/Angstrom
Maximum stress component: 7.181058911706469e-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 0.00000000e+00]
 [5.76802808e-01 7.88401404e-01 6.66666667e-01]
 [2.11598596e-01 7.88401404e-01 3.33333333e-01]
 [7.88401404e-01 5.76802808e-01 1.81180783e-32]
 [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]
 [4.37020524e-17 5.00000000e-01 1.66666667e-01]
 [5.00000000e-01 5.00000000e-01 8.33333333e-01]]
cellpar =  Cell([[5.080873616093923, -1.2185167261920062e-19, 8.168191242728832e-39], [-2.5404368080469615, 4.400165624955439, 1.683452706461687e-39], [-6.509621928043459e-38, 5.772732220947652e-37, 5.644352602487359]])
forces =  [[ 2.92968863e-26  4.19744074e-10 -7.42101517e-31]
 [-3.63509031e-10 -2.09872037e-10  4.87004121e-31]
 [ 3.63509031e-10 -2.09872037e-10  3.09298649e-49]
 [ 2.24019019e-26 -4.19744074e-10  3.71050759e-31]
 [ 3.63509031e-10  2.09872037e-10  8.59481174e-49]
 [-3.63509031e-10  2.09872037e-10  9.27626897e-31]
 [ 6.68017093e-31  1.15703955e-30 -2.22630455e-30]
 [-6.68017093e-31 -1.15703955e-30  7.42101517e-31]
 [-1.41953632e-30 -5.78519773e-31  7.42101517e-31]]
stress =  [-3.88882852e-11 -3.88882852e-11 -7.18105891e-11 -1.58813449e-32
 -2.75072963e-32  1.37969399e-26]
energy per atom =  -6.43802779780434
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0