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146-2_2_161846 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_161846

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

19.276

UC volume (Å³)

311.276

avg. TD₁₀

731

Lattice Parameters

7.131

70.353

Topological Data

CS and VS

CS T1	1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420
VS T1	3.9_{3}.4.9_{2}.4.9_{3}

Topological Spheres data

D_i	D_f	D_sf
3.50	2.04	2.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_161846_bgbmin.cif
# energy = 0.014657
#FD = 19.28 T-atoms/1000 Angstroms^3

_cell_length_a           7.1310
_cell_length_b           7.1310
_cell_length_c           7.1310
_cell_angle_alpha        70.3525
_cell_angle_beta         70.3525
_cell_angle_gamma        70.3525
_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 0.97351 0.38929 0.18126
O O_11_1 0.37278 1.00000 0.18693
O O_12_1 0.78918 0.39630 0.09013
O O_12_2 0.92006 0.59283 0.26199
Si Si2 0.79609 0.21141 0.00005
O O_22_1 0.18092 0.81106 0.00001

_iza_sc_Energy_eV_TO2 = 0.014657

_iza_sc_FrameworkDensity = 19.275844

_iza_sc_avgTD10 = 730.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420 
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 20 7.130956261 1.227882786 0.973512000 0.389288050 0.181259927 0.796088954 0.211408719 0.000046635 0.372778839 0.999999367 0.186931967 0.789183055 0.396298708 0.090132233 0.920056101 0.592832075 0.261990429 0.180921381 0.811057661 0.000009563 0.014657376
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 29 0
# 0 0 1
# 0 23 1
# 1 29 1