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13L_2_449260

Structure Data

Name

13L_2_449260

Type Code

sql

Spacegroup

P 2/c

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

1.398

UC volume (Å³)

2860.978

avg. TD₁₀

222

Lattice Parameters

7.666

97.661

5.202

90.000

47.274

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_13L_2_449260_2D_bgbmin.cif
# energy = 0.176511
#FD = 1.40 T-atoms/1000 Angstroms^3

_cell_length_a           7.6664
_cell_length_b           97.6609
_cell_length_c           5.2017
_cell_angle_alpha        90.0000
_cell_angle_beta         47.2743
_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 0.00000 0.00972 0.25000
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.24999 0.01826 0.00000
Si Si2 0.50000 0.99028 0.25000
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.176511

_iza_sc_FrameworkDensity = 1.398121

_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 
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
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.009716 0.250000
EDGE 1 0.000000 -0.009716 -0.250000
EDGE 1 -0.500000 0.009717 0.750000
EDGE 1 0.000000 -0.009716 0.750000
EDGE 1 0.500000 0.009717 -0.250000
ATOM 2 4 0.500000 0.990283 0.250000
EDGE 2 0.500000 1.009717 -0.250000
EDGE 2 0.000000 0.990284 0.750000
EDGE 2 0.500000 1.009717 0.750000
EDGE 2 1.000000 0.990284 -0.250000

#MMJT_TO_anneal_parms 9 7.666424382 97.660869087 5.201690927 0.825092379 0.009716019 0.990283111 0.249991529 0.018258370 0.000002654 0.176510522
# Graph Descriptor
# 13
# 2
# 1 2 
# 3
# 0 9 0
# 0 12 1
# 1 19 1

Viewer

13L_2_449260

CIF file

CGD file