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163_2_169508 Dupes Run TOTOPOL

Structure Data

Name

163_2_169508

Type Code

AFI

Spacegroup

163

P -3 1 c

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

16.673

UC volume (Å³)

1439.413

avg. TD₁₀

829

Lattice Parameters

13.909

8.592

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473
VS T1	4.6_{2}.6.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
8.32	7.45	2.20

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_163_2_169508_bgbmin.cif
# energy = 0.027451
#FD = 16.67 T-atoms/1000 Angstroms^3

_cell_length_a           13.9085
_cell_length_b           13.9085
_cell_length_c           8.5920
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 1 c'
_symmetry_Int_Tables_number 163

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33337 0.45537 0.18736
O O_11_1 0.42189 -0.15621 0.25000
O O_11_2 0.21059 0.42118 0.25000
O O_12_1 0.36565 0.36565 0.24999
O O_12_2 0.45534 0.12193 0.00001
Si Si2 0.45537 0.12200 0.18737
O O_22_1 0.84379 0.42190 0.25000
O O_22_2 0.42119 0.21059 0.25000

_iza_sc_Energy_eV_TO2 = 0.027451

_iza_sc_FrameworkDensity = 16.673420

_iza_sc_avgTD10 = 828.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473 
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 18 13.908521312 8.591994581 0.333373361 0.455372974 0.187362752 0.455372871 0.121998585 0.187373258 -0.156211116 0.421184540 0.365652245 0.365651640 0.249990631 0.455336157 0.121930648 0.000006869 0.421896690 0.210594345 0.027451295
# Graph Descriptor
# 163
# 2
# 0 0 
# 6
# 0 10 0
# 0 11 0
# 0 13 1
# 0 21 1
# 1 12 1
# 1 13 1