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CIF file

# This CIF file was created by TO_anneal version 1.009

data_115_2_114_bgbmin.cif
# energy = 0.072585
#FD = 18.88 T-atoms/1000 Angstroms^3

_cell_length_a           8.9826
_cell_length_b           8.9826
_cell_length_c           5.2509
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 m 2'
_symmetry_Int_Tables_number 115

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17664 0.17664 0.00000
O O_11_1 0.00000 0.20863 0.00025
O O_12_1 0.25005 0.24993 0.25001
Si Si2 0.32335 0.32335 0.50000
O O_22_1 0.50000 0.29139 0.50000

_iza_sc_Energy_eV_TO2 = 0.072585

_iza_sc_FrameworkDensity = 18.881961

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 11 8.982647076 5.250905814 0.176644827 0.323349651 0.208629388 0.000246400 0.250054972 0.249928340 0.250008484 0.291390863 0.499999973 0.072584589
# Graph Descriptor
# 115
# 2
# 13 14 
# 3
# 0 5 0
# 0 0 1
# 1 8 1

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115_2_114 Dupes Run TOTOPOL

CIF file