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5L_2_27067

Structure Data

Name

5L_2_27067

Type Code

kgm

Spacegroup

C 2

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

13.094

UC volume (Å³)

458.239

avg. TD₁₀

250

Lattice Parameters

60.493

4.801

10.437

90.000

171.304

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62
VS T1	3.3.6.6.0.0

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_5L_2_27067_2D_bgbmin.cif
# energy = 0.698651
#FD = 13.09 T-atoms/1000 Angstroms^3

_cell_length_a           60.4933
_cell_length_b           4.8005
_cell_length_c           10.4365
_cell_angle_alpha        90.0000
_cell_angle_beta         171.3037
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21980 0.00000 0.38224
O O_11_1 0.20597 0.34108 0.31129
O O_12_1 0.36944 -0.05336 0.31890
O O_12_2 0.43468 0.32826 0.50766
Si Si2 0.50000 0.13566 1.00000

_iza_sc_Energy_eV_TO2 = 0.698651

_iza_sc_FrameworkDensity = 13.093548

_iza_sc_avgTD10 = 249.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62 
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62

loop_
_iza_sc_VertexSymbols
3.3.6.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.219796 0.000000 0.382238
EDGE 1 0.280204 0.500000 0.617762
EDGE 1 0.500000 0.135662 2.000000
EDGE 1 0.000000 -0.364338 -1.000000
EDGE 1 0.280204 -0.500000 0.617762
ATOM 2 4 0.500000 0.135662 1.000000
EDGE 2 0.219796 0.000000 -0.617762
EDGE 2 0.280204 0.500000 -0.382238
EDGE 2 0.780204 0.000000 2.617762
EDGE 2 0.719796 0.500000 2.382238

#MMJT_TO_anneal_parms 16 60.493323828 4.800534327 10.436529415 2.989814415 0.219795905 0.382237735 0.135662200 0.205974678 0.341076211 0.311294941 0.369436299 -0.053356748 0.318901013 0.434684378 0.328263530 0.507660812 0.698650994
# Graph Descriptor
# 5
# 2
# 0 6 
# 3
# 0 22 0
# 0 1 1
# 0 24 1

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5L_2_27067

CIF file

CGD file