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167-2_1_1273 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1273

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

3.70

FD (T/1000 Å³)

42.617

UC volume (Å³)

870.830

avg. TD₁₀

1005

Lattice Parameters

9.628

96.981

Topological Data

CS and VS

CS T1	1 4 10 21 40 65 93 126 168 213 263 323 382 444 516 597
VS T1	4.6.4.6.6.10_{26}

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_1273_bgbmin.cif
# energy = 3.696088
#FD = 42.62 T-atoms/1000 Angstroms^3

_cell_length_a           9.6279
_cell_length_b           9.6279
_cell_length_c           9.6279
_cell_angle_alpha        96.9813
_cell_angle_beta         96.9813
_cell_angle_gamma        96.9813
_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 0.62537 0.58536 0.31972
O O_11_1 0.77290 0.72710 0.25000
O O_11_2 0.86482 0.75000 0.63518
O O_11_3 0.93480 0.60870 0.54936

_iza_sc_Energy_eV_TO2 = 3.696088

_iza_sc_FrameworkDensity = 42.617494

_iza_sc_avgTD10 = 1004.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 65 93 126 168 213 263 323 382 444 516 597

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{26}

#MMJT_TO_anneal_parms 10 9.627906510 1.692642605 0.625373878 0.585356138 0.319718933 0.727103524 0.635179560 0.934803526 0.608699865 0.549364030 3.696087548
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 34 0
# 0 39 0
# 0 65 0