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12L_2_145982

Structure Data

Name

12L_2_145982

Type Code

sql

Spacegroup

C 2/m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

2.757

UC volume (Å³)

2901.768

avg. TD₁₀

222

Lattice Parameters

19.245

99.056

7.667

90.000

168.548

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_145982_2D_bgbmin.cif
# energy = 0.176510
#FD = 2.76 T-atoms/1000 Angstroms^3

_cell_length_a           19.2455
_cell_length_b           99.0564
_cell_length_c           7.6666
_cell_angle_alpha        90.0000
_cell_angle_beta         168.5484
_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 0.24042 1.00000
O O_11_1 0.25000 0.25000 0.50000
O O_12_1 0.24998 0.23200 0.74996
Si Si2 0.50000 0.24042 0.50000
O O_22_1 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.176510

_iza_sc_FrameworkDensity = 2.756932

_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 0.240420 1.000000
EDGE 1 0.500000 0.259580 2.000000
EDGE 1 -0.500000 0.240419 -0.500000
EDGE 1 -0.500000 0.259580 0.000000
EDGE 1 0.500000 0.240419 2.500000
ATOM 2 4 0.500000 0.240419 0.500000
EDGE 2 0.000000 0.259581 -0.500000
EDGE 2 0.000000 0.240420 -1.000000
EDGE 2 1.000000 0.259581 1.500000
EDGE 2 1.000000 0.240420 2.000000

#MMJT_TO_anneal_parms 9 19.245532155 99.056378431 7.666621489 2.941724863 0.240419667 0.240419471 0.249982523 0.231998019 0.749962954 0.176509608
# Graph Descriptor
# 12
# 2
# 3 5 
# 3
# 0 22 0
# 0 3 1
# 1 15 1

Viewer

12L_2_145982

CIF file

CGD file