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CIF file

# This CIF file was created by TO_anneal version 1.007

data_192_1_41_bgbmin.cif
# energy = 4.161998
#FD = 30.25 T-atoms/1000 Angstroms^3

_cell_length_a           9.9995
_cell_length_b           9.9995
_cell_length_c           9.1614
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m c c'
_symmetry_Int_Tables_number 192

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36516 0.00000 0.17503
O O_11_1 0.23060 0.23060 0.25000
O O_11_2 0.36535 0.18268 0.25000
O O_11_3 0.56366 0.43634 0.25000
O O_11_4 0.35581 0.01687 0.00000

_iza_sc_Energy_eV_TO2 = 4.161998

_iza_sc_FrameworkDensity = 30.252519

_iza_sc_avgTD10 = 828.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 10 9.999524955 9.161368121 0.365157569 0.000000000 0.175033321 0.230596713 0.182675346 0.436339879 0.355807234 0.016873861 4.161997875
# Graph Descriptor
# 192
# 1
# 0 
# 4
# 0 11 0
# 0 15 0
# 0 18 0
# 0 25 0

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192_1_41 Dupes Run TOTOPOL

CIF file