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70-2_2_372723 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_372723

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.37

FD (T/1000 Å³)

30.782

UC volume (Å³)

2079.131

avg. TD₁₀

701

Lattice Parameters

18.032

16.899

6.823

90.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 42 68 90 110 144 190 222 252 306 370 412
VS T1	4.6_{2}.4.6_{2}.4.14_{110}

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 1.011

data_70-2_2_372723_bgbmin.cif
# energy = 0.366917
#FD = 30.78 T-atoms/1000 Angstroms^3

_cell_length_a           18.0318
_cell_length_b           16.8990
_cell_length_c           6.8231
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10185 0.01502 0.82086
O O_11_1 0.12500 0.05393 0.62500
O O_12_1 0.18632 0.02118 0.89715
O O_12_2 0.04545 0.17706 0.30555
O O_12_3 -0.06578 0.06922 0.25793
Si Si2 0.00627 0.09686 0.39054
O O_22_1 -0.01190 0.12500 0.62500

_iza_sc_Energy_eV_TO2 = 0.366917

_iza_sc_FrameworkDensity = 30.782178

_iza_sc_avgTD10 = 700.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 42 68 90 110 144 190 222 252 306 370 412 
1 4 9 16 26 42 68 90 110 144 190 222 252 306 370 412

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4.14_{110}
4.6_{2}.4.6_{2}.4.14_{110}

#MMJT_TO_anneal_parms 20 18.031788503 16.898970859 6.823097227 0.101845329 0.015021490 0.820855992 0.006273133 0.096858584 0.390541269 0.053927167 0.186318591 0.021178417 0.897154784 0.045447569 0.177057956 0.305553252 -0.065778164 0.069223817 0.257934859 -0.011902546 0.366916576
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 9 0
# 0 9 1
# 0 13 1
# 0 15 1
# 1 13 1