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155_2_121277 Dupes Run TOTOPOL

Structure Data

Name

155_2_121277

Type Code

n/a

Spacegroup

155

R 3 2

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

29.044

UC volume (Å³)

619.754

avg. TD₁₀

1170

Lattice Parameters

8.252

10.509

90.000

120.000

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 1.009

data_155_2_121277_bgbmin.cif
# energy = 0.711237
#FD = 29.04 T-atoms/1000 Angstroms^3

_cell_length_a           8.2522
_cell_length_b           8.2522
_cell_length_c           10.5087
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37623 0.00000 0.00000
O O_12_1 0.33064 0.16391 0.04479
O O_12_2 0.00005 0.50002 0.12153
Si Si2 0.33333 0.29156 0.16667

_iza_sc_Energy_eV_TO2 = 0.711237

_iza_sc_FrameworkDensity = 29.043657

_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 
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}
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 10 8.252215408 10.508711233 0.376227604 0.291559081 0.330639421 0.163907721 0.044785406 0.000052941 0.500024342 0.121530755 0.711237231
# Graph Descriptor
# 155
# 2
# 6 8 
# 2
# 0 0 1
# 0 2 1