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13L_2_320962

Structure Data

Name

13L_2_320962

Type Code

bew

Spacegroup

P 2/c

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

5.233

UC volume (Å³)

1146.678

avg. TD₁₀

221

Lattice Parameters

4.693

23.068

14.131

90.000

48.552

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	3.6.3.6.0.0
CS T2	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T2	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_13L_2_320962_2D_bgbmin.cif
# energy = 0.766247
#FD = 5.23 T-atoms/1000 Angstroms^3

_cell_length_a           4.6931
_cell_length_b           23.0681
_cell_length_c           14.1308
_cell_angle_alpha        90.0000
_cell_angle_beta         48.5518
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22926 0.53305 0.13444
O O_11_1 0.00000 0.48699 0.25000
O O_11_2 0.50000 0.50000 0.50000
O O_12_1 0.47750 0.57339 0.14984
O O_12_2 0.08000 0.57303 0.35174
Si Si2 0.50000 0.60154 0.25000

_iza_sc_Energy_eV_TO2 = 0.766247

_iza_sc_FrameworkDensity = 5.232562

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.229256 0.533051 0.134438
EDGE 1 -0.229256 0.533051 0.365562
EDGE 1 0.770744 0.466949 -0.134438
EDGE 1 0.500000 0.601538 0.250000
EDGE 1 -0.500000 0.601538 0.250000
ATOM 2 4 0.500000 0.601538 0.250000
EDGE 2 0.229256 0.533051 0.134438
EDGE 2 -0.229256 0.533051 0.365562
EDGE 2 0.770744 0.533051 0.365562
EDGE 2 1.229256 0.533051 0.134438

#MMJT_TO_anneal_parms 15 4.693061563 23.068070729 14.130777307 0.847389068 0.229256321 0.533051374 0.134437610 0.601538320 0.486985753 0.477496368 0.573391440 0.149837536 0.080002435 0.573034620 0.351744091 0.766246632
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 3 0
# 0 17 0
# 0 0 1
# 0 3 1

Viewer

13L_2_320962

CIF file

CGD file