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12L_2_146818

Structure Data

Name

12L_2_146818

Type Code

sql

Spacegroup

C 2/m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

2.807

UC volume (Å³)

2849.726

avg. TD₁₀

222

Lattice Parameters

5.202

97.282

11.830

90.000

28.429

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_146818_2D_bgbmin.cif
# energy = 0.176511
#FD = 2.81 T-atoms/1000 Angstroms^3

_cell_length_a           5.2015
_cell_length_b           97.2820
_cell_length_c           11.8298
_cell_angle_alpha        90.0000
_cell_angle_beta         28.4286
_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 0.50000 0.24025 0.50000
O O_11_1 0.25000 0.25000 0.50000
O O_12_1 0.00000 0.23167 0.75000
Si Si2 0.50000 0.24025 1.00000
O O_22_1 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.176511

_iza_sc_FrameworkDensity = 2.807267

_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 0.500000 0.240245 0.500000
EDGE 1 0.000000 0.259755 0.500000
EDGE 1 -0.500000 0.240245 1.000000
EDGE 1 1.000000 0.259755 0.500000
EDGE 1 1.500000 0.240245 0.000000
ATOM 2 4 0.500000 0.240245 1.000000
EDGE 2 0.000000 0.259755 1.000000
EDGE 2 -0.500000 0.240245 1.500000
EDGE 2 1.000000 0.259755 1.000000
EDGE 2 1.500000 0.240245 0.500000

#MMJT_TO_anneal_parms 9 5.201546579 97.281953321 11.829776712 0.496173128 0.240245192 0.240245434 0.000000000 0.231669952 0.749997860 0.176511400
# Graph Descriptor
# 12
# 2
# 5 6 
# 3
# 0 16 0
# 0 5 1
# 1 17 1

Viewer

12L_2_146818

CIF file

CGD file