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155-2_1_1298 Dupes Run TOTOPOL

Structure Data

Name

155-2_1_1298

Type Code

n/a

Spacegroup

155

R 3 2

Energy (eV/TO₂)

1.33

FD (T/1000 Å³)

31.617

UC volume (Å³)

189.775

avg. TD₁₀

1359

Lattice Parameters

5.937

103.108

Topological Data

CS and VS

CS T1	1 4 10 23 46 76 122 172 232 298 374 456 548 646 754 868
VS T1	4.8_{2}.4.8_{6}.6.8

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_155-2_1_1298_bgbmin.cif
# energy = 1.334233
#FD = 31.62 T-atoms/1000 Angstroms^3

_cell_length_a           5.9370
_cell_length_b           5.9370
_cell_length_c           5.9370
_cell_angle_alpha        103.1075
_cell_angle_beta         103.1075
_cell_angle_gamma        103.1075
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_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 0.20290 0.70729 0.20234
O O_11_1 0.50000 0.99987 0.00013
O O_11_2 0.34760 0.65240 0.00000
O O_11_3 0.69994 0.50000 0.30006
O O_11_4 0.84266 0.15734 0.00000

_iza_sc_Energy_eV_TO2 = 1.334233

_iza_sc_FrameworkDensity = 31.616643

_iza_sc_avgTD10 = 1358.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 46 76 122 172 232 298 374 456 548 646 754 868

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{6}.6.8

#MMJT_TO_anneal_parms 9 5.936982103 1.799565772 0.202904670 0.707293422 0.202338298 0.000127747 0.652400912 0.300060253 0.157343822 1.334233057
# Graph Descriptor
# 155-2
# 1
# 0 
# 4
# 0 35 0
# 0 49 0
# 0 50 0
# 0 58 0