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29L_2_1568

Structure Data

Name

29L_2_1568

Type Code

dhb

Spacegroup

P c a 21

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

23.944

UC volume (Å³)

334.119

avg. TD₁₀

246

Lattice Parameters

12.818

5.383

4.843

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 20 30 30 32 46 42 44 62 54 56 78
VS T1	3.3.5.5.0.0
CS T2	1 4 10 12 18 24 24 32 38 36 46 52 48 60 66 60
VS T2	3.5.5.5.0.0

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_29L_2_1568_2D_bgbmin.cif
# energy = 0.743821
#FD = 23.94 T-atoms/1000 Angstroms^3

_cell_length_a           12.8180
_cell_length_b           5.3825
_cell_length_c           4.8428
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c a 21'
_symmetry_Int_Tables_number 29

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00001 0.63563 0.00000
O O_11_1 0.02584 0.60319 0.31668
O O_12_1 0.08117 0.79177 0.79329
O O_12_2 -0.12482 0.68185 0.07600
Si Si2 0.17400 0.60466 0.65299
O O_22_1 0.27054 0.65893 0.86011

_iza_sc_Energy_eV_TO2 = 0.743821

_iza_sc_FrameworkDensity = 23.943722

_iza_sc_avgTD10 = 245.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 20 30 30 32 46 42 44 62 54 56 78 
1 4 10 12 18 24 24 32 38 36 46 52 48 60 66 60

loop_
_iza_sc_VertexSymbols
3.3.5.5.0.0
3.5.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000008 0.635625 0.000000
EDGE 1 -0.000008 0.364375 0.500000
EDGE 1 0.173996 0.604661 -0.347010
EDGE 1 -0.173996 0.395339 0.152990
EDGE 1 -0.000008 0.364375 -0.500000
ATOM 2 4 0.173996 0.604661 0.652990
EDGE 2 0.326004 0.604661 1.152990
EDGE 2 0.000008 0.635625 1.000000
EDGE 2 -0.000008 0.364375 0.500000
EDGE 2 0.326004 0.604661 0.152990

#MMJT_TO_anneal_parms 20 12.818007319 5.382461178 4.842804109 0.000008195 0.635625194 0.173996452 0.604660963 0.652990422 0.025837128 0.603193931 0.316684713 0.081167854 0.791768833 0.793291126 -0.124822089 0.681849430 0.075999639 0.270539454 0.658932854 0.860106290 0.743820974
# Graph Descriptor
# 29
# 2
# 0 0 
# 4
# 0 11 0
# 0 2 1
# 0 12 1
# 1 15 1

Viewer

29L_2_1568

CIF file

CGD file