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146-2_2_199975 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_199975

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.98

FD (T/1000 Å³)

32.140

UC volume (Å³)

186.684

avg. TD₁₀

1170

Lattice Parameters

5.844

77.212

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
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_199975_bgbmin.cif
# energy = 0.983392
#FD = 32.14 T-atoms/1000 Angstroms^3

_cell_length_a           5.8442
_cell_length_b           5.8442
_cell_length_c           5.8442
_cell_angle_alpha        77.2119
_cell_angle_beta         77.2119
_cell_angle_gamma        77.2119
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_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 0.34258 0.65146 0.00027
O O_12_1 0.28786 0.67139 0.28779
O O_12_2 0.75163 0.79672 0.17612
O O_12_3 0.98253 0.40908 0.36107
O O_12_4 0.87118 0.87468 0.48663
Si Si2 0.81482 0.50641 0.16002

_iza_sc_Energy_eV_TO2 = 0.983392

_iza_sc_FrameworkDensity = 32.139816

_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 
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}
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 20 5.844205473 1.347602240 0.342581800 0.651456028 0.000273609 0.814818039 0.506405288 0.160016419 0.287863694 0.671394400 0.287793003 0.751630414 0.796716226 0.176122193 0.982529764 0.409082188 0.361073382 0.871184684 0.874684566 0.486632764 0.983391550
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 1
# 0 18 1
# 0 34 1
# 0 37 1