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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_585404_bgbmin.cif
# energy = 0.274596
#FD = 19.31 T-atoms/1000 Angstroms^3

_cell_length_a           9.0923
_cell_length_b           9.0923
_cell_length_c           15.0365
_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 0.24555 0.40271 0.07032
O O_11_1 0.19152 0.25000 0.12500
O O_11_2 0.35921 0.35921 0.00000
O O_12_1 0.34926 0.51624 0.12500
O O_12_2 0.48316 0.13666 0.00000
Si Si2 0.50000 1.00000 0.06661

_iza_sc_Energy_eV_TO2 = 0.274596

_iza_sc_FrameworkDensity = 19.307074

_iza_sc_avgTD10 = 886.333

loop_
_iza_sc_CoordinationSequence
1 4 9 19 37 58 82 114 148 184 229 277 328 387 448 511 
1 4 10 19 38 61 82 112 148 184 230 279 326 385 450 512

loop_
_iza_sc_VertexSymbols
4.4.4.10_{12}.6.10_{18}
4.4.6.10_{23}.10_{7}.10_{7}

#MMJT_TO_anneal_parms 14 9.092318891 15.036454840 0.245548735 0.402708118 0.070315321 0.066611190 0.191515397 0.359214446 0.349259262 0.516244862 0.124999717 0.483161645 0.136658033 0.000000922 0.274595842
# Graph Descriptor
# 98
# 2
# 0 6 
# 4
# 0 13 0
# 0 15 0
# 0 12 1
# 0 17 1

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98_2_585404 Dupes Run TOTOPOL

CIF file