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178_2_9943931 Dupes Run TOTOPOL

Structure Data

Name

178_2_9943931

Type Code

n/a

Spacegroup

178

P 61 2 2

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

21.495

UC volume (Å³)

1116.510

avg. TD₁₀

1053

Lattice Parameters

12.199

8.663

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611
VS T1	4.6.6.6_{2}.6_{3}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
5.01	4.90	1.51

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_178_2_9943931_bgbmin.cif
# energy = 0.266940
#FD = 21.50 T-atoms/1000 Angstroms^3

_cell_length_a           12.1990
_cell_length_b           12.1990
_cell_length_c           8.6633
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43208 0.09103 0.14722
O O_11_1 0.40106 0.00000 1.00000
O O_11_2 0.56169 0.12337 0.25000
O O_11_3 0.43456 0.21728 0.08333
O O_12_1 0.30799 0.00001 0.25001
Si Si2 0.43208 0.09103 0.64722
O O_22_1 0.40105 0.00000 0.50000
O O_22_2 0.56169 0.12337 0.75000
O O_22_3 0.43456 0.21728 0.58333

_iza_sc_Energy_eV_TO2 = 0.266940

_iza_sc_FrameworkDensity = 21.495392

_iza_sc_avgTD10 = 1052.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611 
1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8_{2}
4.6.6.6_{2}.6_{3}.8_{2}

#MMJT_TO_anneal_parms 17 12.199048418 8.663299700 0.432075990 0.091029091 0.147216812 0.432076088 0.091025236 0.647219206 0.401057482 0.123371206 0.217278593 0.307986661 0.000005723 0.250006935 0.401050122 0.123373832 0.217277765 0.266939690
# Graph Descriptor
# 178
# 2
# 0 0 
# 7
# 0 21 0
# 0 32 0
# 0 34 0
# 0 22 1
# 1 22 1
# 1 33 1
# 1 35 1