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155-2_1_1513 Dupes Run TOTOPOL

Structure Data

Name

155-2_1_1513

Type Code

n/a

Spacegroup

155

R 3 2

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

5.188

UC volume (Å³)

1437.152

avg. TD₁₀

1170

Lattice Parameters

30.888

13.694

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
10.98	10.35	2.40

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_1513_bgbmin.cif
# energy = 0.178544
#FD = 5.19 T-atoms/1000 Angstroms^3

_cell_length_a           30.8878
_cell_length_b           30.8878
_cell_length_c           30.8878
_cell_angle_alpha        13.6943
_cell_angle_beta         13.6943
_cell_angle_gamma        13.6943
_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 0.43278 0.36725 0.32849
O O_11_1 0.65767 0.34233 0.00000
O O_11_2 0.61677 0.50000 0.38323
O O_11_3 0.38754 0.61246 0.00000
O O_11_4 0.50000 0.59548 0.40452

_iza_sc_Energy_eV_TO2 = 0.178544

_iza_sc_FrameworkDensity = 5.188185

_iza_sc_avgTD10 = 1169.000

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 9 30.887785254 0.239011123 0.432775895 0.367248194 0.328493541 0.342331399 0.383232634 0.612464058 0.404517682 0.178543953
# Graph Descriptor
# 155-2
# 1
# 0 
# 4
# 0 40 0
# 0 42 0
# 0 49 0
# 0 50 0