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155-2_1_1624 Dupes Run TOTOPOL

Structure Data

Name

155-2_1_1624

Type Code

n/a

Spacegroup

155

R 3 2

Energy (eV/TO₂)

0.83

FD (T/1000 Å³)

33.331

UC volume (Å³)

90.009

avg. TD₁₀

1169

Lattice Parameters

4.591

101.483

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_1_1624_bgbmin.cif
# energy = 0.833550
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.5909
_cell_length_b           4.5909
_cell_length_c           4.5909
_cell_angle_alpha        101.4825
_cell_angle_beta         101.4825
_cell_angle_gamma        101.4825
_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 0.53976 0.46024 0.00000
O O_11_1 0.50000 0.66556 0.33444
O O_11_2 0.91382 0.50000 0.08618

_iza_sc_Energy_eV_TO2 = 0.833550

_iza_sc_FrameworkDensity = 33.330529

_iza_sc_TD10 = 1168.000

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 5 4.590873604 1.771203013 0.460242388 0.334444559 0.086180559 0.833550115
# Graph Descriptor
# 155-2
# 1
# 3 
# 2
# 0 10 0
# 0 15 0