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8L_2_328

Structure Data

Name

8L_2_328

Type Code

sql

Spacegroup

C m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

21.813

UC volume (Å³)

275.067

avg. TD₁₀

222

Lattice Parameters

15.803

6.549

15.192

90.000

169.924

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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 1.021

data_8L_2_328_2D_bgbmin.cif
# energy = 0.103423
#FD = 21.81 T-atoms/1000 Angstroms^3

_cell_length_a           15.8027
_cell_length_b           6.5489
_cell_length_c           15.1918
_cell_angle_alpha        90.0000
_cell_angle_beta         169.9239
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m'
_symmetry_Int_Tables_number 8

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.24532 0.00000
O O_11_1 0.53093 0.33422 0.57401
O O_11_2 0.00912 0.00000 0.02065
O O_12_1 0.42897 0.20139 0.82386
Si Si2 0.38023 0.00000 0.71220
O O_22_1 -0.16182 0.00000 1.11220

_iza_sc_Energy_eV_TO2 = 0.103423

_iza_sc_FrameworkDensity = 21.812914

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.245323 0.000000
EDGE 1 1.000000 0.245323 1.000000
EDGE 1 0.000000 -0.245323 0.000000
EDGE 1 -0.119767 0.500000 -0.287803
EDGE 1 -1.000000 0.245323 -1.000000
ATOM 2 4 0.380233 0.000000 0.712197
EDGE 2 1.380233 0.000000 1.712197
EDGE 2 0.500000 0.254677 1.000000
EDGE 2 -0.619767 0.000000 -0.287803
EDGE 2 0.500000 -0.254677 1.000000

#MMJT_TO_anneal_parms 17 15.802680878 6.548878791 15.191808463 2.965730951 0.245322660 0.380233399 0.712196577 0.530927248 0.334215666 0.574006386 0.009119715 0.020652375 0.428970121 0.201394000 0.823859887 -0.161823873 1.112202175 0.103422898
# Graph Descriptor
# 8
# 2
# 0 1 
# 4
# 0 4 0
# 0 9 0
# 0 23 1
# 1 4 1

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8L_2_328

CIF file

CGD file