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18L_2_5536

Structure Data

Name

18L_2_5536

Type Code

kgm

Spacegroup

P 21 21 2

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

26.139

UC volume (Å³)

229.544

avg. TD₁₀

250

Lattice Parameters

9.565

4.722

5.082

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_18L_2_5536_2D_bgbmin.cif
# energy = 0.694962
#FD = 26.14 T-atoms/1000 Angstroms^3

_cell_length_a           9.5652
_cell_length_b           4.7224
_cell_length_c           5.0817
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_Int_Tables_number 18

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23793 0.37641 0.12502
O O_11_1 0.26444 0.22245 -0.15160
O O_12_1 0.39920 0.31267 1.19945
O O_12_2 0.09266 0.20600 0.19778
Si Si2 0.50000 0.50000 0.99976

_iza_sc_Energy_eV_TO2 = 0.694962

_iza_sc_FrameworkDensity = 26.139213

_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 0.237928 0.376405 0.125018
EDGE 1 0.262072 0.876405 -0.125018
EDGE 1 0.500000 0.500000 -0.000241
EDGE 1 0.000000 0.000000 0.000241
EDGE 1 0.262072 -0.123595 -0.125018
ATOM 2 4 0.500000 0.500000 0.999759
EDGE 2 0.237928 0.376405 1.125018
EDGE 2 0.262072 0.876405 0.874982
EDGE 2 0.762072 0.623595 1.125018
EDGE 2 0.737928 0.123595 0.874982

#MMJT_TO_anneal_parms 16 9.565174065 4.722378296 5.081653947 0.237927947 0.376405353 0.125017546 0.999759149 0.264441614 0.222448363 -0.151600496 0.399203606 0.312668906 1.199449817 0.092656018 0.205997679 0.197776096 0.694961601
# Graph Descriptor
# 18
# 2
# 0 4 
# 3
# 0 15 0
# 0 2 1
# 0 19 1

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18L_2_5536

CIF file

CGD file