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68-2_2_291882 Dupes Run TOTOPOL

Structure Data

Name

68-2_2_291882

Type Code

n/a

Spacegroup

C c c e

Energy (eV/TO₂)

0.31

FD (T/1000 Å³)

22.638

UC volume (Å³)

1413.538

avg. TD₁₀

978

Lattice Parameters

18.028

16.943

4.628

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603
VS T1	4.6.4.6.6.12_{52}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_68-2_2_291882_bgbmin.cif
# energy = 0.313704
#FD = 22.64 T-atoms/1000 Angstroms^3

_cell_length_a           18.0278
_cell_length_b           16.9430
_cell_length_c           4.6278
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c c e'
_symmetry_Int_Tables_number 68
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08721 0.05094 0.18323
O O_11_1 0.00000 0.06828 0.25000
O O_11_2 0.10800 0.02934 0.50867
O O_12_1 0.36980 0.12507 0.51804
Si Si2 0.29514 0.15738 0.34300
O O_22_1 0.29960 0.25000 0.25000
O O_22_2 0.27758 0.12764 0.02281

_iza_sc_Energy_eV_TO2 = 0.313704

_iza_sc_FrameworkDensity = 22.638416

_iza_sc_avgTD10 = 977.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603 
1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{52}
4.6.4.6.6.12_{52}

#MMJT_TO_anneal_parms 20 18.027848203 16.942984507 4.627752677 0.087213492 0.050939315 0.183229477 0.295138454 0.157384925 0.343003587 0.068280780 0.108002980 0.029335782 0.508668660 0.369795340 0.125072742 0.518042354 0.299602153 0.277584661 0.127636005 0.022807462 0.313703532
# Graph Descriptor
# 68-2
# 2
# 0 0 
# 5
# 0 4 0
# 0 19 0
# 0 26 1
# 1 8 1
# 1 25 1