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155-2_1_1664 Dupes Run TOTOPOL

Structure Data

Name

155-2_1_1664

Type Code

n/a

Spacegroup

155

R 3 2

Energy (eV/TO₂)

3.64

FD (T/1000 Å³)

1.279

UC volume (Å³)

1214.967

avg. TD₁₀

Lattice Parameters

17.854

29.415

Topological Data

CS and VS

CS T1	1 4 8 8 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	4.4.4.4.6_{4}.6_{4}

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_1664_bgbmin.cif
# energy = 3.641192
#FD = 1.28 T-atoms/1000 Angstroms^3

_cell_length_a           17.8540
_cell_length_b           17.8540
_cell_length_c           17.8540
_cell_angle_alpha        29.4153
_cell_angle_beta         29.4153
_cell_angle_gamma        29.4153
_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 0.53380 0.46620
O O_11_1 0.95547 0.04453 0.00000
O O_11_2 0.06860 0.93140 0.00000

_iza_sc_Energy_eV_TO2 = 3.641192

_iza_sc_FrameworkDensity = 1.278682

_iza_sc_avgTD10 = 63.000

loop_
_iza_sc_CoordinationSequence
1 4 8 8 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
4.4.4.4.6_{4}.6_{4}

#MMJT_TO_anneal_parms 5 17.853960348 0.513394009 0.466199572 0.044534635 0.931395752 3.641192008
# Graph Descriptor
# 155-2
# 1
# 4 
# 2
# 0 45 0
# 0 55 0