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12L_2_145913

Structure Data

Name

12L_2_145913

Type Code

sql

Spacegroup

C 2/m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

2.736

UC volume (Å³)

2923.909

avg. TD₁₀

222

Lattice Parameters

5.202

99.811

7.666

90.000

132.723

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_12L_2_145913_2D_bgbmin.cif
# energy = 0.176511
#FD = 2.74 T-atoms/1000 Angstroms^3

_cell_length_a           5.2015
_cell_length_b           99.8105
_cell_length_c           7.6663
_cell_angle_alpha        90.0000
_cell_angle_beta         132.7234
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.24049 1.00000
O O_11_1 0.25000 0.25000 1.00000
O O_12_1 0.25000 0.23213 0.25000
Si Si2 0.50000 0.24049 0.50000
O O_22_1 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.176511

_iza_sc_FrameworkDensity = 2.736094

_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 0.240492 1.000000
EDGE 1 0.500000 0.259508 1.000000
EDGE 1 0.500000 0.240491 1.500000
EDGE 1 -0.500000 0.259508 1.000000
EDGE 1 -0.500000 0.240491 0.500000
ATOM 2 4 0.500000 0.240491 0.500000
EDGE 2 0.000000 0.259509 0.500000
EDGE 2 0.000000 0.240492 0.000000
EDGE 2 1.000000 0.259509 0.500000
EDGE 2 1.000000 0.240492 1.000000

#MMJT_TO_anneal_parms 9 5.201472216 99.810496643 7.666252525 2.316459922 0.240491830 0.240491441 0.250002022 0.232133833 0.249999331 0.176511420
# Graph Descriptor
# 12
# 2
# 3 5 
# 3
# 0 17 0
# 0 1 1
# 1 16 1

Viewer

12L_2_145913

CIF file

CGD file