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CIF file

# This CIF file was created by TO_anneal version 1.007

data_112_1_31_bgbmin.cif
# energy = 0.008727
#FD = 21.70 T-atoms/1000 Angstroms^3

_cell_length_a           8.6523
_cell_length_b           8.6523
_cell_length_c           4.9250
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17871 0.32129 0.31958
O O_11_1 0.00000 0.28346 0.25000
O O_11_2 0.21654 0.50000 0.25000
O O_11_3 0.28959 0.21041 0.13927

_iza_sc_Energy_eV_TO2 = 0.008727

_iza_sc_FrameworkDensity = 21.698005

_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

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 10 8.652341102 4.924962444 0.178714191 0.321286049 0.319582852 0.283463475 0.216539297 0.289590985 0.210407833 0.139271259 0.008727259
# Graph Descriptor
# 112
# 1
# 0 
# 3
# 0 13 0
# 0 16 0
# 0 25 0

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112_1_31 Dupes Run TOTOPOL

CIF file