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5L_2_17454

Structure Data

Name

5L_2_17454

Type Code

sql

Spacegroup

C 2

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

31.371

UC volume (Å³)

255.015

avg. TD₁₀

222

Lattice Parameters

21.580

5.569

7.218

90.000

17.094

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_5L_2_17454_2D_bgbmin.cif
# energy = 0.127086
#FD = 31.37 T-atoms/1000 Angstroms^3

_cell_length_a           21.5799
_cell_length_b           5.5693
_cell_length_c           7.2185
_cell_angle_alpha        90.0000
_cell_angle_beta         17.0944
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.00000 0.22339
O O_11_1 0.50000 0.49887 1.00000
O O_12_1 -0.10229 0.25214 0.99461
O O_12_2 0.60020 0.24822 0.01340
O O_12_3 -0.24429 0.00075 -0.01584
Si Si2 0.48916 0.00045 0.25500
O O_22_1 0.50000 0.00123 1.00000

_iza_sc_Energy_eV_TO2 = 0.127086

_iza_sc_FrameworkDensity = 31.371080

_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 0.000005 0.000000 0.223387
EDGE 1 -0.000005 0.000000 -0.223387
EDGE 1 -0.010840 0.500447 0.255000
EDGE 1 -0.010840 -0.499553 0.255000
EDGE 1 -0.489160 0.000447 1.745000
ATOM 2 4 0.489160 0.000447 0.255000
EDGE 2 0.510840 0.000447 -0.255000
EDGE 2 0.500005 -0.500000 0.223387
EDGE 2 0.500005 0.500000 0.223387
EDGE 2 -0.000005 0.000000 1.776613

#MMJT_TO_anneal_parms 20 21.579852445 5.569277532 7.218460679 0.298353353 0.000004584 0.223387427 0.489159699 0.000447277 0.254999988 0.498872215 -0.102285227 0.252139328 0.994612918 0.600204320 0.248224582 0.013403026 -0.244291801 0.000752286 -0.015835668 0.001231088 0.127086361
# Graph Descriptor
# 5
# 2
# 0 0 
# 5
# 0 15 0
# 0 9 1
# 0 12 1
# 0 17 1
# 1 18 1

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5L_2_17454

CIF file

CGD file