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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_784849_bgbmin.cif
# energy = 0.518683
#FD = 30.90 T-atoms/1000 Angstroms^3

_cell_length_a           11.5024
_cell_length_b           2.9314
_cell_length_c           11.5164
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.73961 0.25000
O O_12_1 0.25814 0.50057 0.11990
O O_13_1 0.38084 0.96893 0.25886
Si Si2 0.18236 0.50000 0.00000
O O_22_1 0.11325 1.00000 0.00000
Si Si3 0.50000 0.00969 0.18423
O O_33_1 0.50000 -0.49115 0.11386

_iza_sc_Energy_eV_TO2 = 0.518683

_iza_sc_FrameworkDensity = 30.902498

_iza_sc_avgTD10 = 1150.333

loop_
_iza_sc_CoordinationSequence
1 4 12 30 50 78 110 150 194 246 302 366 434 510 590 678 
1 4 12 24 46 72 106 144 190 240 298 360 430 504 586 672 
1 4 12 24 46 72 106 144 190 240 298 360 430 504 586 672

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{3}.6_{3}.6_{3}.6_{3}.8_{2}.0
6_{3}.6_{3}.6_{3}.6_{3}.8_{2}.0

#MMJT_TO_anneal_parms 16 11.502442385 2.931438322 11.516402221 0.739605541 0.182362224 0.009690493 0.184227852 0.258136493 0.500570038 0.119900538 0.380839030 0.968933075 0.258859353 0.113254544 -0.491153134 0.113861568 0.518682596
# Graph Descriptor
# 53
# 3
# 1 3 12 
# 4
# 0 0 1
# 0 1 2
# 1 1 1
# 2 1 2

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53_3_784849 Dupes Run TOTOPOL

CIF file