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12L_2_150293

Structure Data

Name

12L_2_150293

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.89

FD (T/1000 Å³)

3.142

UC volume (Å³)

2546.313

avg. TD₁₀

234

Lattice Parameters

4.863

13.587

39.070

90.000

80.566

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 16 20 28 28 32 42 40 44 56 52 56 70
VS T1	3.5.3.5.0.0
CS T2	1 4 9 12 17 22 24 30 35 36 43 48 48 56 61 60
VS T2	3.5.5.5.0.0

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_150293_2D_bgbmin.cif
# energy = 0.894523
#FD = 3.14 T-atoms/1000 Angstroms^3

_cell_length_a           4.8626
_cell_length_b           13.5868
_cell_length_c           39.0697
_cell_angle_alpha        90.0000
_cell_angle_beta         80.5659
_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 0.17547 1.00000
O O_11_1 0.25000 0.25000 1.00000
O O_12_1 0.37791 0.10630 0.03384
Si Si2 0.23842 0.00000 0.02649
O O_22_1 0.00000 0.00000 1.00000
O O_22_2 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.894523

_iza_sc_FrameworkDensity = 3.141799

_iza_sc_avgTD10 = 233.000

loop_
_iza_sc_CoordinationSequence
1 4 9 12 17 22 24 30 35 36 43 48 48 56 61 60 
1 4 8 14 16 20 28 28 32 42 40 44 56 52 56 70

loop_
_iza_sc_VertexSymbols
3.5.5.5.0.0
3.5.3.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.500000 0.175468 1.000000
EDGE 1 0.000000 0.324532 1.000000
EDGE 1 0.238421 0.000000 1.026485
EDGE 1 1.000000 0.324532 1.000000
EDGE 1 0.761579 0.000000 0.973515
ATOM 2 4 0.238421 0.000000 0.026485
EDGE 2 -0.238421 0.000000 -0.026485
EDGE 2 0.761579 0.000000 -0.026485
EDGE 2 0.500000 0.175468 0.000000
EDGE 2 0.500000 -0.175468 0.000000

#MMJT_TO_anneal_parms 10 4.862595303 13.586789938 39.069741786 1.406140723 0.175467963 0.238421315 0.026485337 0.377909218 0.106297909 0.033837307 0.894522637
# Graph Descriptor
# 12
# 2
# 6 16 
# 4
# 0 17 0
# 0 1 1
# 1 3 1
# 1 6 1

Viewer

12L_2_150293

CIF file

CGD file