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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_414540_bgbmin.cif
# energy = 0.747475
#FD = 30.13 T-atoms/1000 Angstroms^3

_cell_length_a           6.7089
_cell_length_b           6.7089
_cell_length_c           23.5952
_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 0.31830 0.10715 0.08344
O O_11_1 0.50000 1.00000 0.04779
O O_11_2 0.43415 0.25000 0.12500
O O_12_1 0.17828 0.28668 0.04698
O O_12_2 0.21133 0.55329 0.12085
Si Si2 0.27061 0.52557 0.05253
O O_22_1 0.50000 0.50000 0.05255
O O_22_2 0.29046 0.70954 0.00000

_iza_sc_Energy_eV_TO2 = 0.747475

_iza_sc_FrameworkDensity = 30.131721

_iza_sc_avgTD10 = 449.000

loop_
_iza_sc_CoordinationSequence
1 4 7 11 16 24 38 58 80 98 116 147 173 201 227 275 
1 4 7 10 16 25 37 56 79 95 115 148 172 194 233 266

loop_
_iza_sc_VertexSymbols
3.4.3.16_{52}.16_{20}.0
3.4.4.16_{56}.16_{16}.16_{20}

#MMJT_TO_anneal_parms 18 6.708897013 23.595206796 0.318301371 0.107152402 0.083444109 0.270609923 0.525565862 0.052529649 0.047787388 0.434150246 0.178284671 0.286680637 0.046982988 0.211330402 0.553285587 0.120850330 0.052553900 0.709541363 0.747474967
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 6 0
# 0 13 0
# 0 0 1
# 0 13 1
# 1 7 1
# 1 22 1

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98_2_414540 Dupes Run TOTOPOL

CIF file