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146-2_2_65713 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_65713

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.38

FD (T/1000 Å³)

25.531

UC volume (Å³)

235.008

avg. TD₁₀

980

Lattice Parameters

6.517

69.641

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 1.009

data_146-2_2_65713_bgbmin.cif
# energy = 0.376513
#FD = 25.53 T-atoms/1000 Angstroms^3

_cell_length_a           6.5167
_cell_length_b           6.5167
_cell_length_c           6.5167
_cell_angle_alpha        69.6409
_cell_angle_beta         69.6409
_cell_angle_gamma        69.6409
_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 0.22024 0.61721 0.22023
O O_11_1 0.44405 0.44548 0.11146
O O_12_1 0.70051 0.12160 0.00012
O O_12_2 0.79564 0.35430 0.21499
Si Si2 0.84110 0.60658 0.04877
O O_22_1 0.79770 0.99982 0.60638

_iza_sc_Energy_eV_TO2 = 0.376513

_iza_sc_FrameworkDensity = 25.530989

_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 
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}
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 20 6.516701036 1.215462725 0.220235013 0.617206825 0.220233604 0.841102601 0.606582782 0.048768079 0.444049603 0.445480171 0.111463356 0.700505454 0.121604218 0.000124250 0.795641377 0.354298126 0.214985617 0.797704069 0.999820911 0.606384225 0.376513020
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 12 1
# 0 17 1
# 1 25 1