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161-2_2_268567 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_268567

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

27.200

UC volume (Å³)

441.173

avg. TD₁₀

1066

Lattice Parameters

7.999

105.633

Topological Data

CS and VS

CS T1	1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619
VS T1	6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

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 1.009

data_161-2_2_268567_bgbmin.cif
# energy = 0.685744
#FD = 27.20 T-atoms/1000 Angstroms^3

_cell_length_a           7.9990
_cell_length_b           7.9990
_cell_length_c           7.9990
_cell_angle_alpha        105.6327
_cell_angle_beta         105.6327
_cell_angle_gamma        105.6327
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.52338 0.13828 0.13332
O O_12_1 0.99989 0.58077 0.00157
O O_12_2 0.71033 0.32176 0.27770
O O_12_3 0.99993 0.33245 0.16418
O O_12_4 0.73925 0.49602 0.00003
Si Si2 0.83683 0.82243 0.42581

_iza_sc_Energy_eV_TO2 = 0.685744

_iza_sc_FrameworkDensity = 27.199953

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

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

#MMJT_TO_anneal_parms 20 7.999025493 1.843637761 0.523383999 0.138280840 0.133319377 0.836826395 0.822433381 0.425813529 0.999888110 0.580767058 0.001567901 0.710331515 0.321755545 0.277703196 0.999926414 0.332454513 0.164183012 0.739249004 0.496021547 0.000030978 0.685744251
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 16 1
# 0 39 1
# 0 46 1
# 0 52 1