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167-2_1_1323 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1323

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

4.04

FD (T/1000 Å³)

33.333

UC volume (Å³)

360.005

avg. TD₁₀

1334

Lattice Parameters

8.503

114.474

Topological Data

CS and VS

CS T1	1 4 12 29 58 88 124 169 222 280 346 419 500 586 680 781
VS T1	6.6_{2}.6.6_{2}.6.8_{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_167-2_1_1323_bgbmin.cif
# energy = 4.044515
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.5031
_cell_length_b           8.5031
_cell_length_c           8.5031
_cell_angle_alpha        114.4744
_cell_angle_beta         114.4744
_cell_angle_gamma        114.4744
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 1.14021 0.60024 0.35979
O O_11_1 1.12032 0.37968 0.25000
O O_11_2 0.85943 0.64057 0.25000
O O_11_3 0.78007 0.42518 0.42111

_iza_sc_Energy_eV_TO2 = 4.044515

_iza_sc_FrameworkDensity = 33.332877

_iza_sc_avgTD10 = 1333.000

loop_
_iza_sc_CoordinationSequence
1 4 12 29 58 88 124 169 222 280 346 419 500 586 680 781

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.8_{4}

#MMJT_TO_anneal_parms 10 8.503109750 1.997955996 1.140207456 0.600241038 0.359791268 0.379678246 0.640567461 0.780072670 0.425178861 0.421110248 4.044515400
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 34 0
# 0 47 0
# 0 55 0