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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_467240_bgbmin.cif
# energy = 0.928537
#FD = 25.87 T-atoms/1000 Angstroms^3

_cell_length_a           7.8886
_cell_length_b           7.8886
_cell_length_c           19.8767
_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 0.31260 0.00015 0.08542
O O_11_1 0.50000 1.00000 0.11723
O O_12_1 0.23487 0.82255 0.06964
O O_12_2 0.17144 0.49416 0.10330
O O_12_3 0.31595 0.00237 0.00242
Si Si2 0.17929 0.64421 0.04179
O O_22_1 0.35912 0.64088 0.00000

_iza_sc_Energy_eV_TO2 = 0.928537

_iza_sc_FrameworkDensity = 25.870787

_iza_sc_avgTD10 = 653.500

loop_
_iza_sc_CoordinationSequence
1 4 8 13 24 39 59 88 111 130 177 218 234 301 347 367 
1 4 7 14 24 34 67 83 101 148 170 195 278 272 308 444

loop_
_iza_sc_VertexSymbols
3.8.4.14_{72}.14_{24}.14_{30}
3.4.3.14_{72}.8.14_{30}

#MMJT_TO_anneal_parms 19 7.888571500 19.876669347 0.312597682 0.000153667 0.085419088 0.179293011 0.644207891 0.041787734 0.117229145 0.234869154 0.822547091 0.069643239 0.171436435 0.494162380 0.103300924 0.315945508 0.002372815 0.002424704 0.640882878 0.928536895
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 6 0
# 0 2 1
# 0 13 1
# 0 21 1
# 1 22 1

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98_2_467240 Dupes Run TOTOPOL

CIF file