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29L_2_1325

Structure Data

Name

29L_2_1325

Type Code

dhb

Spacegroup

P c a 21

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

6.921

UC volume (Å³)

1155.840

avg. TD₁₀

246

Lattice Parameters

12.877

18.551

4.838

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_1325_2D_bgbmin.cif
# energy = 0.660730
#FD = 6.92 T-atoms/1000 Angstroms^3

_cell_length_a           12.8772
_cell_length_b           18.5513
_cell_length_c           4.8384
_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 0.00720 0.04119 0.00000
O O_11_1 -0.05593 -0.00192 0.23397
O O_12_1 0.10532 0.06732 0.19671
O O_12_2 -0.08908 0.08062 -0.16184
Si Si2 0.17063 0.98873 0.26340
O O_22_1 0.25650 0.98299 0.49791

_iza_sc_Energy_eV_TO2 = 0.660730

_iza_sc_FrameworkDensity = 6.921430

_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 0.007202 0.041188 0.000000
EDGE 1 -0.007202 -0.041188 0.500000
EDGE 1 0.170629 -0.011273 0.263396
EDGE 1 -0.170629 0.011273 -0.236604
EDGE 1 -0.007202 -0.041188 -0.500000
ATOM 2 4 0.170629 0.988727 0.263396
EDGE 2 0.329371 0.988727 0.763396
EDGE 2 0.007202 1.041188 0.000000
EDGE 2 -0.007202 0.958812 0.500000
EDGE 2 0.329371 0.988727 -0.236604

#MMJT_TO_anneal_parms 20 12.877222850 18.551308879 4.838350899 0.007201557 0.041187915 0.170628519 0.988726698 0.263395849 -0.055930482 -0.001916597 0.233968548 0.105320637 0.067318585 0.196708308 -0.089081119 0.080623070 -0.161839608 0.256495131 0.982990822 0.497911291 0.660730175
# Graph Descriptor
# 29
# 2
# 0 0 
# 4
# 0 9 0
# 0 6 1
# 0 12 1
# 1 15 1

Viewer

29L_2_1325

CIF file

CGD file