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118_2_201100 Dupes Run TOTOPOL

Structure Data

Name

118_2_201100

Type Code

BCT

Spacegroup

118

P -4 n 2

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

22.292

UC volume (Å³)

358.874

avg. TD₁₀

960

Lattice Parameters

8.673

4.771

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552
VS T1	4.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
2.82	2.34	1.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_118_2_201100_bgbmin.cif
# energy = 0.000500
#FD = 22.29 T-atoms/1000 Angstroms^3

_cell_length_a           8.6733
_cell_length_b           8.6733
_cell_length_c           4.7706
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 n 2'
_symmetry_Int_Tables_number 118

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17377 0.67377 0.25000
O O_12_1 0.19466 0.50000 0.13035
O O_12_2 0.20314 0.79686 0.00000
Si Si2 0.17377 0.32623 0.25000

_iza_sc_Energy_eV_TO2 = 0.000500

_iza_sc_FrameworkDensity = 22.292022

_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 10 8.673328082 4.770555795 0.673771568 0.326226443 0.194655674 0.499999431 0.130349347 0.203140049 0.796857135 0.000000000 0.000499557
# Graph Descriptor
# 118
# 2
# 10 11 
# 2
# 0 0 1
# 0 10 1