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5L_2_26900

Structure Data

Name

5L_2_26900

Type Code

kgm

Spacegroup

C 2

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

13.856

UC volume (Å³)

433.035

avg. TD₁₀

250

Lattice Parameters

38.037

4.842

9.563

90.000

165.767

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62
VS T1	3.3.6.6.0.0

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_26900_2D_bgbmin.cif
# energy = 0.658901
#FD = 13.86 T-atoms/1000 Angstroms^3

_cell_length_a           38.0374
_cell_length_b           4.8417
_cell_length_c           9.5633
_cell_angle_alpha        90.0000
_cell_angle_beta         165.7667
_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 0.23401 0.00000 0.00228
O O_11_1 0.21448 0.33690 -0.06368
O O_12_1 0.38878 -0.05061 0.66702
O O_12_2 0.41535 0.32731 0.55518
Si Si2 0.50000 0.13910 1.00000

_iza_sc_Energy_eV_TO2 = 0.658901

_iza_sc_FrameworkDensity = 13.855734

_iza_sc_avgTD10 = 249.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62 
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62

loop_
_iza_sc_VertexSymbols
3.3.6.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.234013 0.000000 0.002281
EDGE 1 0.265987 0.500000 -0.002281
EDGE 1 0.500000 0.139100 1.000000
EDGE 1 0.000000 -0.360900 -1.000000
EDGE 1 0.265987 -0.500000 -0.002281
ATOM 2 4 0.500000 0.139100 1.000000
EDGE 2 0.234013 0.000000 0.002281
EDGE 2 0.265987 0.500000 -0.002281
EDGE 2 0.765987 0.000000 1.997719
EDGE 2 0.734013 0.500000 2.002281

#MMJT_TO_anneal_parms 16 38.037367289 4.841689645 9.563270940 2.893174162 0.234012763 0.002280588 0.139100456 0.214483188 0.336898668 -0.063675823 0.388784963 -0.050607412 0.667020949 0.415351623 0.327309030 0.555178266 0.658900937
# Graph Descriptor
# 5
# 2
# 0 6 
# 3
# 0 21 0
# 0 0 1
# 0 24 1

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5L_2_26900

CIF file

CGD file