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146-2_2_170600 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_170600

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

24.271

UC volume (Å³)

247.200

avg. TD₁₀

1066

Lattice Parameters

7.903

116.071

Topological Data

CS and VS

CS T1	1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619
VS T1	6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
3.70	1.54	1.37

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_170600_bgbmin.cif
# energy = 0.202619
#FD = 24.27 T-atoms/1000 Angstroms^3

_cell_length_a           7.9032
_cell_length_b           7.9032
_cell_length_c           7.9032
_cell_angle_alpha        116.0713
_cell_angle_beta         116.0713
_cell_angle_gamma        116.0713
_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 0.63231 0.62643 0.25112
O O_12_1 0.50666 0.35068 0.19495
O O_12_2 0.40859 0.62991 0.18230
O O_12_3 0.98723 0.57065 0.50740
O O_12_4 0.96443 0.54937 0.00010
Si Si2 0.64464 0.25067 0.24672

_iza_sc_Energy_eV_TO2 = 0.202619

_iza_sc_FrameworkDensity = 24.271384

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 20 7.903245654 2.025826118 0.632308498 0.626434093 0.251122106 0.644644562 0.250668771 0.246720504 0.506659593 0.350675530 0.194947086 0.408585667 0.629910874 0.182302277 0.987225151 0.570649654 0.507400052 0.964426992 0.549372552 0.000103781 0.202618521
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 0 1
# 0 17 1
# 0 34 1
# 0 41 1