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155-2_1_1647 Dupes Run TOTOPOL

Structure Data

Name

155-2_1_1647

Type Code

n/a

Spacegroup

155

R 3 2

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

5.486

UC volume (Å³)

546.858

avg. TD₁₀

Lattice Parameters

15.080

119.624

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

Topological Spheres data

D_i	D_f	D_sf
11.83	11.80	8.13

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_1647_bgbmin.cif
# energy = 0.098040
#FD = 5.49 T-atoms/1000 Angstroms^3

_cell_length_a           15.0801
_cell_length_b           15.0801
_cell_length_c           15.0801
_cell_angle_alpha        119.6240
_cell_angle_beta         119.6240
_cell_angle_gamma        119.6240
_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 0.56585 0.43415
O O_11_1 0.55799 0.50000 0.44201
O O_11_2 0.09925 0.90075 0.00000

_iza_sc_Energy_eV_TO2 = 0.098040

_iza_sc_FrameworkDensity = 5.485937

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4

#MMJT_TO_anneal_parms 5 15.080101601 2.087832793 0.434148150 0.442006005 0.900753179 0.098040398
# Graph Descriptor
# 155-2
# 1
# 4 
# 2
# 0 9 0
# 0 55 0