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3L_1_8

Structure Data

Name

3L_1_8

Type Code

sql

Spacegroup

P 2

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

2.718

UC volume (Å³)

735.823

avg. TD₁₀

222

Lattice Parameters

51.965

2.773

5.239

90.000

102.962

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_3L_1_8_2D_bgbmin.cif
# energy = 0.104874
#FD = 2.72 T-atoms/1000 Angstroms^3

_cell_length_a           51.9654
_cell_length_b           2.7735
_cell_length_c           5.2389
_cell_angle_alpha        90.0000
_cell_angle_beta         102.9617
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2'
_symmetry_Int_Tables_number 3

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.51868 0.00000 0.29155
O O_11_1 0.53597 0.50000 0.33004
O O_11_2 0.50000 0.00002 0.00000
O O_11_3 0.50000 0.00003 0.50000

_iza_sc_Energy_eV_TO2 = 0.104874

_iza_sc_FrameworkDensity = 2.718002

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.518676 0.000000 0.291554
EDGE 1 0.518676 1.000000 0.291554
EDGE 1 0.481324 0.000000 -0.291554
EDGE 1 0.481324 0.000000 0.708446
EDGE 1 0.518676 -1.000000 0.291554

#MMJT_TO_anneal_parms 11 51.965376833 2.773521637 5.238944055 1.797020577 0.518676093 0.291554421 0.535970986 0.499999950 0.330041804 0.000015857 0.000026891 0.104874432
# Graph Descriptor
# 3
# 1
# 0 
# 3
# 0 1 0
# 0 15 0
# 0 16 0

Viewer

3L_1_8

CIF file

CGD file