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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_488590_bgbmin.cif
# energy = 0.451094
#FD = 23.87 T-atoms/1000 Angstroms^3

_cell_length_a           8.4065
_cell_length_b           8.4065
_cell_length_c           18.9737
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35906 0.52661 0.06878
O O_11_1 0.50000 0.50000 0.12176
O O_11_2 0.39543 0.39543 0.00000
O O_12_1 0.34828 0.73107 0.05931
O O_12_2 0.21880 0.49214 0.12438
Si Si2 0.18619 0.84966 0.07551
O O_22_1 0.06385 0.75000 0.12500
O O_22_2 0.10889 0.89111 0.00000

_iza_sc_Energy_eV_TO2 = 0.451094

_iza_sc_FrameworkDensity = 23.865305

_iza_sc_avgTD10 = 604.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 20 32 46 82 106 123 158 227 242 271 331 431 
1 4 8 14 18 34 52 82 103 134 167 212 244 291 339 409

loop_
_iza_sc_VertexSymbols
3.4.5.15_{8}.5.15_{12}
3.5_{2}.3.15_{8}.15_{8}.15_{12}

#MMJT_TO_anneal_parms 18 8.406515329 18.973654125 0.359061966 0.526614259 0.068781308 0.186186570 0.849664466 0.075506550 0.121758924 0.395426946 0.348283587 0.731067206 0.059313379 0.218801958 0.492141595 0.124379949 0.063854206 0.891114180 0.451094385
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 7 0
# 0 15 0
# 0 0 1
# 0 14 1
# 1 14 1
# 1 22 1

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98_2_488590 Dupes Run TOTOPOL

CIF file