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155-2_1_1650 Dupes Run TOTOPOL

Structure Data

Name

155-2_1_1650

Type Code

n/a

Spacegroup

155

R 3 2

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

15.230

UC volume (Å³)

291.823

avg. TD₁₀

1169

Lattice Parameters

7.536

58.437

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
4.41	2.04	2.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_155-2_1_1650_bgbmin.cif
# energy = 0.272540
#FD = 15.23 T-atoms/1000 Angstroms^3

_cell_length_a           7.5362
_cell_length_b           7.5362
_cell_length_c           7.5362
_cell_angle_alpha        58.4366
_cell_angle_beta         58.4366
_cell_angle_gamma        58.4366
_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 0.50000 0.97200 0.02800
O O_11_1 0.32679 0.67321 0.00000
O O_11_2 0.79539 0.20461 0.00000

_iza_sc_Energy_eV_TO2 = 0.272540

_iza_sc_FrameworkDensity = 15.230443

_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 7.536179400 1.019911470 0.027996920 0.673208672 0.204605794 0.272539787
# Graph Descriptor
# 155-2
# 1
# 4 
# 2
# 0 10 0
# 0 18 0