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12L_2_145906

Structure Data

Name

12L_2_145906

Type Code

sql

Spacegroup

C 2/m

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

2.832

UC volume (Å³)

2825.087

avg. TD₁₀

222

Lattice Parameters

5.209

96.797

7.650

90.000

47.090

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_145906_2D_bgbmin.cif
# energy = 0.155207
#FD = 2.83 T-atoms/1000 Angstroms^3

_cell_length_a           5.2087
_cell_length_b           96.7969
_cell_length_c           7.6503
_cell_angle_alpha        90.0000
_cell_angle_beta         47.0900
_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 0.24022 1.00000
O O_11_1 0.25000 0.25000 1.00000
O O_12_1 0.25002 0.23143 0.74999
Si Si2 0.50000 0.24022 0.50000
O O_22_1 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.155207

_iza_sc_FrameworkDensity = 2.831770

_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 0.240222 1.000000
EDGE 1 0.500000 0.259778 1.000000
EDGE 1 0.500000 0.240222 0.500000
EDGE 1 -0.500000 0.259778 1.000000
EDGE 1 -0.500000 0.240222 1.500000
ATOM 2 4 0.500000 0.240222 0.500000
EDGE 2 0.000000 0.259778 0.500000
EDGE 2 0.000000 0.240222 1.000000
EDGE 2 1.000000 0.259778 0.500000
EDGE 2 1.000000 0.240222 0.000000

#MMJT_TO_anneal_parms 9 5.208730712 96.796882606 7.650253574 0.821876127 0.240221631 0.240222152 0.250016979 0.231430522 0.749992745 0.155207037
# Graph Descriptor
# 12
# 2
# 3 5 
# 3
# 0 17 0
# 0 0 1
# 1 16 1

Viewer

12L_2_145906

CIF file

CGD file