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93_2_1871686 Dupes Run TOTOPOL

Structure Data

Name

93_2_1871686

Type Code

n/a

Spacegroup

P 42 2 2

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

18.285

UC volume (Å³)

546.891

avg. TD₁₀

782

Lattice Parameters

6.472

13.056

90.000

Topological Data

CS and VS

CS T1	1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448
VS T1	4_{2}.4_{2}.6.6.10_{8}.10_{8}
CS T2	1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452
VS T2	4.8.4.8.4_{2}.6

Topological Spheres data

D_i	D_f	D_sf
4.26	2.08	2.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_93_2_1871686_bgbmin.cif
# energy = 0.175253
#FD = 18.29 T-atoms/1000 Angstroms^3

_cell_length_a           6.4721
_cell_length_b           6.4721
_cell_length_c           13.0560
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 2 2'
_symmetry_Int_Tables_number 93

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04913 0.26017 0.18471
O O_11_1 0.00000 0.50000 0.16124
O O_11_2 0.25782 0.25782 0.25000
O O_11_3 0.14173 0.85827 0.25000
O O_12_1 0.12408 0.14941 0.07792
Si Si2 0.00000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.175253

_iza_sc_FrameworkDensity = 18.285460

_iza_sc_avgTD10 = 781.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448

loop_
_iza_sc_VertexSymbols
4.8.4.8.4_{2}.6
4_{2}.4_{2}.6.6.10_{8}.10_{8}

#MMJT_TO_anneal_parms 11 6.472060007 13.055966826 0.049127836 0.260173349 0.184714015 0.161237366 0.257819664 0.858273663 0.124077902 0.149407009 0.077916041 0.175253453
# Graph Descriptor
# 93
# 2
# 0 17 
# 4
# 0 4 0
# 0 18 0
# 0 22 0
# 0 2 1