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167-2_1_1282 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1282

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

1.88

FD (T/1000 Å³)

28.734

UC volume (Å³)

417.627

avg. TD₁₀

1213

Lattice Parameters

9.808

116.978

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_1282_bgbmin.cif
# energy = 1.875719
#FD = 28.73 T-atoms/1000 Angstroms^3

_cell_length_a           9.8082
_cell_length_b           9.8082
_cell_length_c           9.8082
_cell_angle_alpha        116.9778
_cell_angle_beta         116.9778
_cell_angle_gamma        116.9778
_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 0.95984 0.83145 0.27321
O O_11_1 0.86195 0.63805 0.25000
O O_11_2 0.93521 0.75000 0.56479
O O_11_3 1.05056 0.44944 0.25000
O O_11_4 1.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 1.875719

_iza_sc_FrameworkDensity = 28.733926

_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 9.808171281 2.041647370 0.959840461 0.831447962 0.273214837 0.638052320 0.564790198 0.449444320 1.875718919
# Graph Descriptor
# 167-2
# 1
# 0 
# 4
# 0 34 0
# 0 40 0
# 0 47 0
# 0 50 0