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18L_2_3138

Structure Data

Name

18L_2_3138

Type Code

dhb

Spacegroup

P 21 21 2

Energy (eV/TO₂)

0.39

FD (T/1000 Å³)

8.335

UC volume (Å³)

959.836

avg. TD₁₀

246

Lattice Parameters

31.019

4.812

6.430

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_18L_2_3138_2D_bgbmin.cif
# energy = 0.392298
#FD = 8.33 T-atoms/1000 Angstroms^3

_cell_length_a           31.0194
_cell_length_b           4.8123
_cell_length_c           6.4300
_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 0.25107 0.37796 0.14475
O O_11_1 0.23085 0.13842 -0.00692
O O_12_1 0.29457 0.22341 0.27702
O O_12_2 0.28841 0.01127 0.70312
Si Si2 0.27312 0.19462 0.50171
O O_22_1 0.23219 0.01530 0.43611

_iza_sc_Energy_eV_TO2 = 0.392298

_iza_sc_FrameworkDensity = 8.334661

_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 0.251065 0.377960 0.144746
EDGE 1 0.248935 0.877960 -0.144746
EDGE 1 0.273122 0.194618 0.501715
EDGE 1 0.226878 0.694618 0.498285
EDGE 1 0.248935 -0.122040 -0.144746
ATOM 2 4 0.273122 0.194618 0.501715
EDGE 2 0.226878 0.694618 0.498285
EDGE 2 0.251065 0.377960 0.144746
EDGE 2 0.248935 -0.122040 0.855254
EDGE 2 0.226878 -0.305382 0.498285

#MMJT_TO_anneal_parms 21 31.019428140 4.812324009 6.430036233 0.251065174 0.377960338 0.144745676 0.273121972 0.194617776 0.501714978 0.230847341 0.138422931 -0.006920981 0.294566225 0.223414173 0.277019659 0.288405034 0.011269020 0.703123228 0.232189352 0.015303910 0.436107493 0.392298424
# Graph Descriptor
# 18
# 2
# 0 0 
# 4
# 0 15 0
# 0 0 1
# 0 16 1
# 1 16 1

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18L_2_3138

CIF file

CGD file