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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_472021_bgbmin.cif
# energy = 0.239881
#FD = 17.01 T-atoms/1000 Angstroms^3

_cell_length_a           11.3884
_cell_length_b           11.3884
_cell_length_c           14.5081
_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 0.49040 0.12284 0.04726
O O_11_1 0.50000 1.00000 0.00000
O O_12_1 0.40440 0.89086 0.12500
O O_12_2 0.35746 0.11748 0.09134
O O_12_3 0.21912 0.50783 0.03559
Si Si2 0.34849 0.48541 0.08023
O O_22_1 0.42410 0.42410 0.00000

_iza_sc_Energy_eV_TO2 = 0.239881

_iza_sc_FrameworkDensity = 17.006368

_iza_sc_avgTD10 = 817.500

loop_
_iza_sc_CoordinationSequence
1 4 8 18 27 52 80 102 128 179 218 252 295 371 429 471 
1 4 9 16 29 47 84 99 130 174 225 245 298 366 437 461

loop_
_iza_sc_VertexSymbols
3.6.3.13_{10}.6_{2}.13_{8}
3.6.6_{2}.13_{8}.6_{3}.13_{10}

#MMJT_TO_anneal_parms 19 11.388426554 14.508113665 0.490400915 0.122843910 0.047260932 0.348489257 0.485408637 0.080232468 0.000000259 0.404403948 0.890863521 0.124999000 0.357458146 0.117478667 0.091336079 0.219116542 0.507828345 0.035592618 0.424096949 0.239880660
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 6 0
# 0 12 1
# 0 13 1
# 0 15 1
# 1 15 1

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98_2_472021 Dupes Run TOTOPOL

CIF file