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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_488248_bgbmin.cif
# energy = 0.772830
#FD = 24.76 T-atoms/1000 Angstroms^3

_cell_length_a           8.9865
_cell_length_b           8.9865
_cell_length_c           16.0042
_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 0.34437 0.50582 0.06595
O O_11_1 0.50000 0.50000 0.12116
O O_11_2 0.37365 0.37365 0.00000
O O_11_3 0.34855 0.65145 0.00000
O O_12_1 0.18742 0.02396 0.12500
Si Si2 0.06414 0.12483 0.06539
O O_22_1 0.00389 0.25000 0.12500
O O_22_2 0.18231 0.18231 0.00000
O O_22_3 0.08965 0.91035 0.00000

_iza_sc_Energy_eV_TO2 = 0.772830

_iza_sc_FrameworkDensity = 24.759058

_iza_sc_avgTD10 = 1182.000

loop_
_iza_sc_CoordinationSequence
1 4 6 16 39 78 105 124 197 266 313 395 489 521 604 759 
1 4 11 23 43 72 113 157 209 254 328 395 472 565 657 743

loop_
_iza_sc_VertexSymbols
3.6.3.9_{2}.3.10_{4}
4.6.6.10_{2}.9.9_{2}

#MMJT_TO_anneal_parms 17 8.986519488 16.004157800 0.344365880 0.505823636 0.065954700 0.064139152 0.124825860 0.065386119 0.121164051 0.373652381 0.651449322 0.187417227 0.023963526 0.124999034 0.003892952 0.182311135 0.910347732 0.772829704
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 7 0
# 0 15 0
# 0 22 0
# 0 13 1
# 1 13 1
# 1 15 1
# 1 19 1

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98_2_488248 Dupes Run TOTOPOL

CIF file