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CIF file

# This CIF file was created by TO_anneal version 1.007

data_20_1_5_bgbmin.cif
# energy = 0.043992
#FD = 26.73 T-atoms/1000 Angstroms^3

_cell_length_a           8.0053
_cell_length_b           8.1471
_cell_length_c           4.5883
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19491 0.15098 0.18908
O O_11_1 0.20986 0.31864 0.00000
O O_11_2 0.00000 0.11181 0.25000
O O_11_3 0.27558 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.043992

_iza_sc_FrameworkDensity = 26.733643

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 11 8.005273721 8.147130780 4.588291178 0.194912234 0.150978262 0.189084080 0.209859184 0.318636103 0.000000001 0.111814245 0.275579846 0.043991698
# Graph Descriptor
# 20
# 1
# 0 
# 3
# 0 13 0
# 0 15 0
# 0 19 0

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20_1_5 Dupes Run TOTOPOL

CIF file