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29L_2_1542

Structure Data

Name

29L_2_1542

Type Code

dhb

Spacegroup

P c a 21

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

24.196

UC volume (Å³)

330.625

avg. TD₁₀

246

Lattice Parameters

12.600

5.460

4.806

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_1542_2D_bgbmin.cif
# energy = 0.633824
#FD = 24.20 T-atoms/1000 Angstroms^3

_cell_length_a           12.6003
_cell_length_b           5.4603
_cell_length_c           4.8055
_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 0.63889 0.00000
O O_11_1 -0.05287 0.54745 0.28812
O O_12_1 0.08727 0.82057 0.13377
O O_12_2 -0.10947 0.68350 -0.19140
Si Si2 0.17185 0.59227 0.25368
O O_22_1 0.22798 0.62603 0.54922

_iza_sc_Energy_eV_TO2 = 0.633824

_iza_sc_FrameworkDensity = 24.196345

_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 0.000014 0.638886 0.000000
EDGE 1 -0.000014 0.361114 0.500000
EDGE 1 0.171846 0.592274 0.253675
EDGE 1 -0.171846 0.407726 -0.246325
EDGE 1 -0.000014 0.361114 -0.500000
ATOM 2 4 0.171846 0.592274 0.253675
EDGE 2 0.328154 0.592274 0.753675
EDGE 2 0.000014 0.638886 0.000000
EDGE 2 -0.000014 0.361114 0.500000
EDGE 2 0.328154 0.592274 -0.246325

#MMJT_TO_anneal_parms 20 12.600327683 5.460330298 4.805509757 0.000014408 0.638885847 0.171846443 0.592273985 0.253675400 -0.052873407 0.547450948 0.288124702 0.087270671 0.820565860 0.133774940 -0.109469683 0.683496764 -0.191396297 0.227980617 0.626028638 0.549216657 0.633823840
# Graph Descriptor
# 29
# 2
# 0 0 
# 4
# 0 11 0
# 0 0 1
# 0 12 1
# 1 15 1

Viewer

29L_2_1542

CIF file

CGD file