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12L_2_103950

Structure Data

Name

12L_2_103950

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.92

FD (T/1000 Å³)

10.885

UC volume (Å³)

1102.451

avg. TD₁₀

221

Lattice Parameters

10.644

21.631

7.178

90.000

138.155

90.000

Topological Data

CS and VS

CS T1	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T1	3.3.6.6.0.0
CS T2	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T2	3.6.3.6.0.0

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_103950_2D_bgbmin.cif
# energy = 0.916313
#FD = 10.88 T-atoms/1000 Angstroms^3

_cell_length_a           10.6441
_cell_length_b           21.6306
_cell_length_c           7.1776
_cell_angle_alpha        90.0000
_cell_angle_beta         138.1550
_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 0.11652 0.22395 0.00000
O O_11_1 0.00000 0.27328 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.31606 0.20199 0.31158
O O_12_2 0.00461 0.20413 0.68742
Si Si2 0.50000 0.24924 0.50000

_iza_sc_Energy_eV_TO2 = 0.916313

_iza_sc_FrameworkDensity = 10.884819

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.116523 0.223951 0.000000
EDGE 1 -0.116523 0.223951 -0.000000
EDGE 1 0.383477 0.276049 -0.000000
EDGE 1 0.500000 0.249235 0.500000
EDGE 1 0.000000 0.250765 -0.500000
ATOM 2 4 0.500000 0.249235 0.500000
EDGE 2 0.116523 0.223951 0.000000
EDGE 2 0.383477 0.276049 -0.000000
EDGE 2 0.883477 0.223951 1.000000
EDGE 2 0.616523 0.276049 1.000000

#MMJT_TO_anneal_parms 15 10.644064627 21.630583371 7.177635757 2.411258818 0.116523428 0.223951438 0.000000035 0.249235074 0.273277476 0.316063459 0.201989371 0.311575606 0.004612519 0.204126865 0.687421873 0.916313347
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 3 0
# 0 15 0
# 0 0 1
# 0 15 1

Viewer

12L_2_103950

CIF file

CGD file