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12L_1_43

Structure Data

Name

12L_1_43

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

23.744

UC volume (Å³)

336.930

avg. TD₁₀

367

Lattice Parameters

4.905

16.892

4.157

90.000

101.984

90.000

Topological Data

CS and VS

CS T1	1 4 12 20 26 33 40 47 54 61 68 75 82 89 96 103
VS T1	6_{2}.6_{2}.6_{3}.6_{6}.6_{4}.6_{4}

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_1_43_2D_bgbmin.cif
# energy = 0.541718
#FD = 23.74 T-atoms/1000 Angstroms^3

_cell_length_a           4.9049
_cell_length_b           16.8919
_cell_length_c           4.1572
_cell_angle_alpha        90.0000
_cell_angle_beta         101.9843
_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 0.20408 0.17389 0.24756
O O_11_1 0.00000 0.11086 1.00000
O O_11_2 0.00000 0.19114 0.50000
O O_11_3 0.50000 0.14204 0.50000
O O_11_4 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.541718

_iza_sc_FrameworkDensity = 23.744137

_iza_sc_avgTD10 = 366.000

loop_
_iza_sc_CoordinationSequence
1 4 12 20 26 33 40 47 54 61 68 75 82 89 96 103

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{3}.6_{6}.6_{4}.6_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.204079 0.173893 0.247559
EDGE 1 -0.204079 0.173893 -0.247559
EDGE 1 -0.204079 0.173893 0.752441
EDGE 1 0.795921 0.173893 0.752441
EDGE 1 0.295921 0.326107 -0.247559

#MMJT_TO_anneal_parms 10 4.904879663 16.891853166 4.157174842 1.779962094 0.204079128 0.173892548 0.247559267 0.110864939 0.191135391 0.142043328 0.541718203
# Graph Descriptor
# 12
# 1
# 0 
# 4
# 0 3 0
# 0 4 0
# 0 7 0
# 0 15 0

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12L_1_43

CIF file

CGD file