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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_59_bgbmin.cif
# energy = 3.300179
#FD = 29.69 T-atoms/1000 Angstroms^3

_cell_length_a           8.3523
_cell_length_b           8.3523
_cell_length_c           6.6909
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46005 0.23003 0.92085
O O_11_1 0.58198 0.16396 0.24086
O O_11_2 0.27523 0.00000 0.50000
O O_11_3 0.58667 0.17333 0.50000

_iza_sc_Energy_eV_TO2 = 3.300179

_iza_sc_FrameworkDensity = 29.686478

_iza_sc_avgTD10 = 884.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 82 115 147 187 237 290 342 404 476 547

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 10 8.352275369 6.690865960 0.460052426 0.230026158 0.920849094 0.581978440 0.163964703 0.240863032 0.275229594 0.173334519 3.300179488
# Graph Descriptor
# 180
# 1
# 0 
# 3
# 0 6 0
# 0 22 0
# 0 31 0

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180a_1_59 Dupes Run TOTOPOL

CIF file