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205_2_281621 Dupes Run TOTOPOL

Structure Data

Name

205_2_281621

Type Code

ANA

Spacegroup

205

P a -3

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

20.906

UC volume (Å³)

2295.945

avg. TD₁₀

934

Lattice Parameters

13.192

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540
VS T1	4.4.6.6.8_{4}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
4.04	2.03	2.03

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_205_2_281621_bgbmin.cif
# energy = 0.042764
#FD = 20.91 T-atoms/1000 Angstroms^3

_cell_length_a           13.1923
_cell_length_b           13.1923
_cell_length_c           13.1923
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_Int_Tables_number 205

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35941 0.31585 0.06723
O O_11_1 0.45341 0.36043 0.13471
O O_12_1 0.24984 0.33223 0.12389
O O_12_2 0.37086 0.19459 0.06007
Si Si2 0.13973 0.38236 0.10185
O O_22_1 0.16194 0.50000 0.08780

_iza_sc_Energy_eV_TO2 = 0.042764

_iza_sc_FrameworkDensity = 20.906329

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540 
1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540

loop_
_iza_sc_VertexSymbols
4.4.6.6.8_{4}.8_{4}
4.4.6.6.8_{4}.8_{4}

#MMJT_TO_anneal_parms 19 13.192319184 0.359408736 0.315848913 0.067229753 0.139726513 0.382355597 0.101852928 0.453405502 0.360432159 0.134712112 0.249835053 0.332228610 0.123889854 0.370857653 0.194586101 0.060069519 0.161938900 0.499998211 0.087797929 0.042763807
# Graph Descriptor
# 205
# 2
# 0 0 
# 4
# 0 41 0
# 0 0 1
# 0 16 1
# 1 43 1