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53L_2_4677

Structure Data

Name

53L_2_4677

Type Code

dhb

Spacegroup

P m n a

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

10.468

UC volume (Å³)

764.201

avg. TD₁₀

246

Lattice Parameters

23.999

6.444

4.942

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_53L_2_4677_2D_bgbmin.cif
# energy = 0.575309
#FD = 10.47 T-atoms/1000 Angstroms^3

_cell_length_a           23.9989
_cell_length_b           6.4439
_cell_length_c           4.9416
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.64570 0.25000
O O_11_1 0.27011 0.50000 0.00000
O O_12_1 0.19589 0.79167 0.14846
Si Si2 0.21912 1.00000 0.00000
O O_22_1 0.25000 1.10127 0.25000

_iza_sc_Energy_eV_TO2 = 0.575309

_iza_sc_FrameworkDensity = 10.468432

_iza_sc_avgTD10 = 245.000

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

loop_
_iza_sc_VertexSymbols
3.5.5.5.0.0
3.3.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.250000 0.645699 0.250000
EDGE 1 0.250000 0.354301 -0.250000
EDGE 1 0.219119 1.000000 0.000000
EDGE 1 0.250000 0.354301 0.750000
EDGE 1 0.280881 1.000000 0.500000
ATOM 2 4 0.219119 1.000000 0.000000
EDGE 2 0.280881 1.000000 0.500000
EDGE 2 0.250000 0.645699 0.250000
EDGE 2 0.280881 1.000000 -0.500000
EDGE 2 0.250000 1.354301 -0.250000

#MMJT_TO_anneal_parms 10 23.998878365 6.443874934 4.941630982 0.645699199 0.219118710 0.270109987 0.195891308 0.791668138 0.148460961 1.101274004 0.575309061
# Graph Descriptor
# 53
# 2
# 1 4 
# 3
# 0 7 0
# 0 0 1
# 1 3 1

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53L_2_4677

CIF file

CGD file