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167-2_1_1306 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1306

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

3.61

FD (T/1000 Å³)

33.333

UC volume (Å³)

359.998

avg. TD₁₀

1447

Lattice Parameters

7.122

87.135

Topological Data

CS and VS

CS T1	1 4 10 21 40 74 118 176 247 330 425 532 651 782 925 1080
VS T1	4.6.4.6.6.12_{28}

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_1306_bgbmin.cif
# energy = 3.609701
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.1224
_cell_length_b           7.1224
_cell_length_c           7.1224
_cell_angle_alpha        87.1350
_cell_angle_beta         87.1350
_cell_angle_gamma        87.1350
_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 0.83309 0.83308 0.39890
O O_11_1 0.82930 0.67070 0.25000
O O_11_2 1.10814 0.39186 0.25000
O O_11_3 1.07204 0.92010 0.36036

_iza_sc_Energy_eV_TO2 = 3.609701

_iza_sc_FrameworkDensity = 33.333315

_iza_sc_avgTD10 = 1446.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 74 118 176 247 330 425 532 651 782 925 1080

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{28}

#MMJT_TO_anneal_parms 10 7.122414504 1.520792420 0.833090949 0.833078884 0.398904963 0.670697377 0.391861565 1.072040294 0.920101433 0.360357418 3.609701229
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 34 0
# 0 43 0
# 0 72 0