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167-2_1_1748 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1748

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

1.47

FD (T/1000 Å³)

33.333

UC volume (Å³)

180.003

avg. TD₁₀

1170

Lattice Parameters

5.773

77.224

Topological Data

CS and VS

CS T1	1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

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_1748_bgbmin.cif
# energy = 1.471416
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.7734
_cell_length_b           5.7734
_cell_length_c           5.7734
_cell_angle_alpha        77.2241
_cell_angle_beta         77.2241
_cell_angle_gamma        77.2241
_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 1.04201 0.75000 0.45799
O O_11_1 1.18981 0.59179 0.25000

_iza_sc_Energy_eV_TO2 = 1.471416

_iza_sc_FrameworkDensity = 33.333331

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 6 5.773369569 1.347814127 0.457986707 1.189806297 0.591787257 0.250000006 1.471415871
# Graph Descriptor
# 167-2
# 1
# 2 
# 1
# 0 52 0