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5L_2_26922

Structure Data

Name

5L_2_26922

Type Code

kgm

Spacegroup

C 2

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

6.208

UC volume (Å³)

966.536

avg. TD₁₀

250

Lattice Parameters

9.573

4.738

21.805

90.000

77.779

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_26922_2D_bgbmin.cif
# energy = 0.696022
#FD = 6.21 T-atoms/1000 Angstroms^3

_cell_length_a           9.5729
_cell_length_b           4.7378
_cell_length_c           21.8048
_cell_angle_alpha        90.0000
_cell_angle_beta         77.7794
_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 0.24610 0.00000 0.02991
O O_11_1 0.25314 0.15484 -0.03605
O O_12_1 0.38201 0.17072 0.04772
O O_12_2 0.42396 0.56223 0.95293
Si Si2 0.50000 0.36856 1.00000

_iza_sc_Energy_eV_TO2 = 0.696022

_iza_sc_FrameworkDensity = 6.207762

_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 0.246098 0.000000 0.029911
EDGE 1 0.253902 0.500000 -0.029911
EDGE 1 0.500000 0.368561 0.000000
EDGE 1 0.000000 -0.131439 0.000000
EDGE 1 0.253902 -0.500000 -0.029911
ATOM 2 4 0.500000 0.368561 1.000000
EDGE 2 0.246098 0.000000 1.029911
EDGE 2 0.746098 0.500000 1.029911
EDGE 2 0.753902 0.000000 0.970089
EDGE 2 0.253902 0.500000 0.970089

#MMJT_TO_anneal_parms 16 9.572936301 4.737757772 21.804821429 1.357507241 0.246097812 0.029910829 0.368561016 0.253136125 0.154840252 -0.036054518 0.382005694 0.170720334 0.047719160 0.423962343 0.562230561 0.952930725 0.696021927
# Graph Descriptor
# 5
# 2
# 0 6 
# 3
# 0 21 0
# 0 2 1
# 0 14 1

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5L_2_26922

CIF file

CGD file