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12L_2_146858

Structure Data

Name

12L_2_146858

Type Code

sql

Spacegroup

C 2/m

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

2.780

UC volume (Å³)

2877.710

avg. TD₁₀

222

Lattice Parameters

12.358

98.600

5.603

90.000

24.928

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_146858_2D_bgbmin.cif
# energy = 0.155207
#FD = 2.78 T-atoms/1000 Angstroms^3

_cell_length_a           12.3582
_cell_length_b           98.5996
_cell_length_c           5.6033
_cell_angle_alpha        90.0000
_cell_angle_beta         24.9278
_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 0.24040 0.50000
O O_11_1 0.25000 0.25000 1.00000
O O_12_1 0.49998 0.23177 0.75003
Si Si2 0.50000 0.24040 1.00000
O O_22_1 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.155207

_iza_sc_FrameworkDensity = 2.779974

_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 0.240400 0.500000
EDGE 1 0.000000 0.259600 1.500000
EDGE 1 0.500000 0.240400 1.000000
EDGE 1 1.000000 0.259600 -0.500000
EDGE 1 0.500000 0.240400 0.000000
ATOM 2 4 0.500000 0.240400 1.000000
EDGE 2 1.000000 0.259600 0.000000
EDGE 2 0.500000 0.240400 0.500000
EDGE 2 0.000000 0.259600 2.000000
EDGE 2 0.500000 0.240400 1.500000

#MMJT_TO_anneal_parms 9 12.358229071 98.599632371 5.603322495 0.435071607 0.240399962 0.240400041 0.499983807 0.231769687 0.750029981 0.155207043
# Graph Descriptor
# 12
# 2
# 5 6 
# 3
# 0 17 0
# 0 0 1
# 1 23 1

Viewer

12L_2_146858

CIF file

CGD file