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12L_2_126317

Structure Data

Name

12L_2_126317

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

14.556

UC volume (Å³)

824.400

avg. TD₁₀

222

Lattice Parameters

17.052

13.380

8.856

90.000

155.920

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	3.6.4.4.0.0

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_126317_2D_bgbmin.cif
# energy = 0.756961
#FD = 14.56 T-atoms/1000 Angstroms^3

_cell_length_a           17.0516
_cell_length_b           13.3798
_cell_length_c           8.8564
_cell_angle_alpha        90.0000
_cell_angle_beta         155.9204
_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 0.28986 0.10646 0.69154
O O_11_1 0.50000 0.08922 1.00000
O O_11_2 0.22296 0.00000 0.65699
O O_12_1 0.38849 0.19383 0.94712
O O_12_2 0.14157 0.16339 0.31627
Si Si2 0.50000 0.24999 1.00000

_iza_sc_Energy_eV_TO2 = 0.756961

_iza_sc_FrameworkDensity = 14.556113

_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
3.6.4.4.0.0
3.6.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.289863 0.106462 0.691543
EDGE 1 0.710137 0.106462 1.308457
EDGE 1 0.289863 -0.106462 0.691543
EDGE 1 0.500000 0.249993 1.000000
EDGE 1 0.000000 0.250007 0.000000
ATOM 2 4 0.500000 0.249993 1.000000
EDGE 2 0.289863 0.106462 0.691543
EDGE 2 0.210137 0.393538 0.308457
EDGE 2 0.710137 0.106462 1.308457
EDGE 2 0.789863 0.393538 1.691543

#MMJT_TO_anneal_parms 17 17.051573897 13.379844675 8.856354655 2.721325013 0.289863271 0.106461687 0.691542865 0.249993158 0.089218474 0.222955009 0.656993068 0.388489925 0.193826481 0.947124112 0.141565317 0.163394899 0.316269466 0.756961337
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 8 0
# 0 18 0
# 0 0 1
# 0 16 1

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12L_2_126317

CIF file

CGD file