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74_3_1891713 Dupes Run TOTOPOL

Structure Data

Name

74_3_1891713

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

18.240

UC volume (Å³)

2631.652

avg. TD₁₀

755

Lattice Parameters

13.138

12.031

16.650

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
6.08	4.06	3.28

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_1891713_bgbmin.cif
# energy = 0.154995
#FD = 18.24 T-atoms/1000 Angstroms^3

_cell_length_a           13.1376
_cell_length_b           12.0309
_cell_length_c           16.6500
_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 0.11320 0.12755 0.02290
O O_11_1 0.09927 0.25000 -0.00495
O O_11_2 0.00000 0.08331 0.04707
O O_12_1 0.19019 0.12619 0.10159
O O_12_2 0.16126 -0.07372 0.05743
Si Si2 0.20097 0.00000 0.13120
O O_23_1 0.31608 -0.04605 0.14717
O O_23_2 0.12817 -0.03930 0.20521
Si Si3 0.11809 0.11569 0.71376
O O_33_1 0.15151 0.25000 0.72401
O O_33_2 0.00000 0.11302 0.68558

_iza_sc_Energy_eV_TO2 = 0.154995

_iza_sc_FrameworkDensity = 18.239569

_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 13.137570238 12.030895263 16.649978406 0.113204814 0.127547039 0.022897682 0.200972069 0.000000165 0.131195299 0.118090890 0.115685398 0.713763393 0.099267374 -0.004948940 0.083314141 0.047071024 0.190187381 0.126191010 0.101590479 0.161255934 -0.073720949 0.057429116 0.316078498 -0.046049279 0.147168581 0.128167490 -0.039300819 0.205213529 0.151505699 0.724014124 0.113017874 0.685580783 0.154995211
# Graph Descriptor
# 74
# 3
# 0 0 0 
# 8
# 0 18 0
# 0 21 0
# 0 0 1
# 0 10 1
# 1 7 2
# 1 11 2
# 2 18 2
# 2 21 2