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13L_2_329303

Structure Data

Name

13L_2_329303

Type Code

bew

Spacegroup

P 2/c

Energy (eV/TO₂)

0.98

FD (T/1000 Å³)

8.734

UC volume (Å³)

686.959

avg. TD₁₀

221

Lattice Parameters

5.424

13.952

9.184

90.000

81.289

90.000

Topological Data

CS and VS

CS T1	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T1	3.3.6.6.0.0
CS T2	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T2	3.6.3.6.0.0

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_329303_2D_bgbmin.cif
# energy = 0.978434
#FD = 8.73 T-atoms/1000 Angstroms^3

_cell_length_a           5.4236
_cell_length_b           13.9520
_cell_length_c           9.1843
_cell_angle_alpha        90.0000
_cell_angle_beta         81.2886
_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 0.24559 0.44612 0.03483
O O_11_1 0.00000 0.50000 0.50000
O O_11_2 0.50000 0.50000 0.50000
O O_12_1 0.29605 0.45973 0.20491
O O_12_2 0.38242 0.60866 0.38831
Si Si2 0.50000 0.53831 0.25000

_iza_sc_Energy_eV_TO2 = 0.978434

_iza_sc_FrameworkDensity = 8.734107

_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 0.245594 0.446125 0.034833
EDGE 1 -0.245594 0.553875 -0.034833
EDGE 1 0.754406 0.553875 -0.034833
EDGE 1 0.500000 0.538313 0.250000
EDGE 1 0.500000 0.461687 -0.250000
ATOM 2 4 0.500000 0.538313 0.250000
EDGE 2 0.245594 0.446125 0.034833
EDGE 2 0.754406 0.553875 -0.034833
EDGE 2 0.754406 0.446125 0.465167
EDGE 2 0.245594 0.553875 0.534833

#MMJT_TO_anneal_parms 14 5.423593096 13.952017641 9.184336719 1.418754503 0.245593575 0.446124914 0.034833269 0.538313055 0.296046047 0.459725452 0.204914845 0.382424202 0.608660539 0.388310553 0.978433965
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 11 0
# 0 17 0
# 0 0 1
# 0 17 1

Viewer

13L_2_329303

CIF file

CGD file