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29L_2_1539

Structure Data

Name

29L_2_1539

Type Code

dhb

Spacegroup

P c a 21

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

23.443

UC volume (Å³)

341.256

avg. TD₁₀

246

Lattice Parameters

10.090

7.197

4.700

90.000

Topological Data

CS and VS

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

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_1539_2D_bgbmin.cif
# energy = 0.933428
#FD = 23.44 T-atoms/1000 Angstroms^3

_cell_length_a           10.0896
_cell_length_b           7.1969
_cell_length_c           4.6996
_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 0.03437 0.39637 0.00000
O O_11_1 -0.01062 0.57543 0.17486
O O_12_1 0.18687 0.45239 0.03675
O O_12_2 -0.04752 0.24819 0.23960
Si Si2 0.17166 0.69122 0.00000
O O_22_1 0.20460 0.77914 0.30869

_iza_sc_Energy_eV_TO2 = 0.933428

_iza_sc_FrameworkDensity = 23.442894

_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 0.034365 0.396368 0.000000
EDGE 1 -0.034365 0.603632 0.500000
EDGE 1 0.171655 0.691218 0.000005
EDGE 1 -0.171655 0.308782 0.500005
EDGE 1 -0.034365 0.603632 -0.500000
ATOM 2 4 0.171655 0.691218 0.000005
EDGE 2 0.328345 0.691218 0.500005
EDGE 2 0.034365 0.396368 0.000000
EDGE 2 -0.034365 0.603632 -0.500000
EDGE 2 0.328345 0.691218 -0.499995

#MMJT_TO_anneal_parms 20 10.089586682 7.196877010 4.699604527 0.034365324 0.396367680 0.171655198 0.691218474 0.000004501 -0.010619732 0.575430870 0.174856837 0.186867866 0.452386681 0.036750141 -0.047515561 0.248194171 0.239601591 0.204602472 0.779143639 0.308689105 0.933428347
# Graph Descriptor
# 29
# 2
# 0 0 
# 4
# 0 11 0
# 0 0 1
# 0 11 1
# 1 15 1

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29L_2_1539

CIF file

CGD file