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74_3_1891551 Dupes Run TOTOPOL

Structure Data

Name

74_3_1891551

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

17.185

UC volume (Å³)

2793.205

avg. TD₁₀

755

Lattice Parameters

13.188

13.046

16.235

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
6.97	3.99	3.95

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_1891551_bgbmin.cif
# energy = 0.001194
#FD = 17.18 T-atoms/1000 Angstroms^3

_cell_length_a           13.1876
_cell_length_b           13.0463
_cell_length_c           16.2349
_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 0.11637 0.13228 0.21027
O O_11_1 0.14106 0.25000 0.23518
O O_11_2 0.00000 0.12385 0.17888
O O_12_1 0.13245 0.05895 0.28980
O O_12_2 0.30839 0.09602 0.36308
Si Si2 0.19299 0.05681 0.37672
O O_23_1 0.13660 0.13131 0.44210
O O_23_2 0.19411 -0.05923 0.41255
Si Si3 0.11472 0.13393 0.54033
O O_33_1 0.12806 0.25000 0.57426
O O_33_2 0.00000 0.09517 0.55795

_iza_sc_Energy_eV_TO2 = 0.001194

_iza_sc_FrameworkDensity = 17.184524

_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 13.187623196 13.046332975 16.234867679 0.116366748 0.132279968 0.210268142 0.192991670 0.056806983 0.376717473 0.114720345 0.133932635 0.540325999 0.141061940 0.235176421 0.123851019 0.178884889 0.132451413 0.058947646 0.289799916 0.308388994 0.096024836 0.363078365 0.136599656 0.131307592 0.442098644 0.194110546 -0.059230086 0.412551934 0.128060601 0.574259769 0.095166373 0.557954261 0.001194275
# Graph Descriptor
# 74
# 3
# 0 0 0 
# 8
# 0 18 0
# 0 21 0
# 0 0 1
# 0 8 1
# 1 0 2
# 1 11 2
# 2 18 2
# 2 21 2