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155-2_1_1642 Dupes Run TOTOPOL

Structure Data

Name

155-2_1_1642

Type Code

n/a

Spacegroup

155

R 3 2

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

37.448

UC volume (Å³)

34.102

avg. TD₁₀

980

Lattice Parameters

7.108

19.243

Topological Data

CS and VS

CS T1	1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566
VS T1	3.7.7.7.7_{2}.7_{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 1.007

data_155-2_1_1642_bgbmin.cif
# energy = 0.765218
#FD = 37.45 T-atoms/1000 Angstroms^3

_cell_length_a           7.1081
_cell_length_b           7.1081
_cell_length_c           7.1081
_cell_angle_alpha        19.2434
_cell_angle_beta         19.2434
_cell_angle_gamma        19.2434
_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 0.66906 0.33094
O O_11_1 0.60504 0.50000 0.39496
O O_11_2 0.50000 0.98584 0.01416

_iza_sc_Energy_eV_TO2 = 0.765218

_iza_sc_FrameworkDensity = 37.447711

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 5 7.108102608 0.335861372 0.330941546 0.394955799 0.014162607 0.765218095
# Graph Descriptor
# 155-2
# 1
# 4 
# 2
# 0 9 0
# 0 17 0