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167-2_1_1104 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1104

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

4.59

FD (T/1000 Å³)

33.332

UC volume (Å³)

360.018

avg. TD₁₀

1213

Lattice Parameters

8.982

116.137

Topological Data

CS and VS

CS T1	1 4 12 24 40 64 98 146 214 273 336 436 552 635 730 891
VS T1	6.6_{2}.6_{2}.6_{4}.6_{3}.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 1.007

data_167-2_1_1104_bgbmin.cif
# energy = 4.586458
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.9818
_cell_length_b           8.9818
_cell_length_c           8.9818
_cell_angle_alpha        116.1368
_cell_angle_beta         116.1368
_cell_angle_gamma        116.1368
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 0.72711 0.40471 0.40471
O O_11_1 0.91595 0.75000 0.58405
O O_11_2 1.08492 0.41508 0.25000
O O_11_3 1.24889 0.75000 0.25111
O O_11_4 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 4.586458

_iza_sc_FrameworkDensity = 33.332169

_iza_sc_avgTD10 = 1212.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 40 64 98 146 214 273 336 436 552 635 730 891

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 8 8.981766285 2.026969939 0.727105106 0.404712352 0.404711236 0.584045222 0.415084937 0.251110833 4.586458260
# Graph Descriptor
# 167-2
# 1
# 0 
# 4
# 0 31 0
# 0 35 0
# 0 40 0
# 0 49 0