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74_3_1891555 Dupes Run TOTOPOL

Structure Data

Name

74_3_1891555

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

16.992

UC volume (Å³)

2824.788

avg. TD₁₀

755

Lattice Parameters

13.050

13.200

16.398

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 49 72 96 123 156 194 235 277 322 375 434
VS T1	4.4.6_{2}.6_{3}.6_{3}.10_{4}
CS T2	1 4 10 18 31 50 71 96 122 154 196 236 275 322 375 434
VS T2	4.4.6.6.6_{2}.10_{4}

Topological Spheres data

D_i	D_f	D_sf
7.01	4.10	4.03

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_1891555_bgbmin.cif
# energy = 0.001904
#FD = 16.99 T-atoms/1000 Angstroms^3

_cell_length_a           13.0499
_cell_length_b           13.2001
_cell_length_c           16.3984
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11601 0.13479 0.28938
O O_11_1 0.15596 0.25000 0.30205
O O_11_2 0.00000 0.12487 0.32379
O O_12_1 0.11771 0.10683 0.19314
O O_12_2 0.30994 0.05758 0.16117
Si Si2 0.19369 0.05659 0.12628
O O_23_1 0.18891 0.12133 0.04245
O O_23_2 0.15857 -0.05912 0.10907
Si Si3 0.11775 0.13400 0.96215
O O_33_1 0.12384 0.25000 0.93016
O O_33_2 0.00000 0.10659 0.98445

_iza_sc_Energy_eV_TO2 = 0.001904

_iza_sc_FrameworkDensity = 16.992437

_iza_sc_avgTD10 = 754.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 49 72 96 123 156 194 235 277 322 375 434 
1 4 10 18 31 50 71 96 122 154 196 236 275 322 375 434 
1 4 10 19 31 49 72 96 123 156 194 235 277 322 375 434

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.6_{3}.6_{3}.10_{4}
4.4.6.6.6_{2}.10_{4}
4.4.6_{2}.6_{3}.6_{3}.10_{4}

#MMJT_TO_anneal_parms 32 13.049916017 13.200069524 16.398405557 0.116008849 0.134786974 0.289381271 0.193688865 0.056586912 0.126280041 0.117746277 0.134004164 0.962146084 0.155958601 0.302050787 0.124874991 0.323786872 0.117705553 0.106834087 0.193140529 0.309941792 0.057579548 0.161172233 0.188913460 0.121331507 0.042452508 0.158574654 -0.059116656 0.109070686 0.123835161 0.930155516 0.106587643 0.984449453 0.001904303
# Graph Descriptor
# 74
# 3
# 0 0 0 
# 8
# 0 18 0
# 0 21 0
# 0 0 1
# 0 8 1
# 1 2 2
# 1 11 2
# 2 18 2
# 2 21 2