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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_30246_bgbmin.cif
# energy = 0.734734
#FD = 23.64 T-atoms/1000 Angstroms^3

_cell_length_a           27.0350
_cell_length_b           8.4808
_cell_length_c           6.5098
_cell_angle_alpha        90.0000
_cell_angle_beta         160.1142
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21754 0.18805 0.14380
O O_11_1 0.25000 0.25000 0.50000
O O_11_2 0.18891 0.00000 0.03656
O O_12_1 0.35977 0.22430 0.56143
O O_12_2 0.42426 0.22359 0.50407
Si Si2 0.50000 0.14547 1.00000

_iza_sc_Energy_eV_TO2 = 0.734734

_iza_sc_FrameworkDensity = 23.636757

_iza_sc_avgTD10 = 988.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 65 93 125 163 207 255 308 366 429 498 572 
1 4 10 24 42 64 90 126 166 206 252 306 368 432 496 568

loop_
_iza_sc_VertexSymbols
4.8_{8}.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 16 27.035002090 8.480766452 6.509769868 2.794519803 0.217543234 0.188050157 0.143800433 0.145473539 0.188906931 0.036563580 0.359769832 0.224299717 0.561427762 0.424257493 0.223588991 0.504069232 0.734733615
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 16 0
# 0 18 0
# 0 0 1
# 0 15 1

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12_2_30246 Dupes Run TOTOPOL

CIF file