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12L_2_112755

Structure Data

Name

12L_2_112755

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

17.924

UC volume (Å³)

669.470

avg. TD₁₀

221

Lattice Parameters

4.665

27.180

6.378

90.000

124.121

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_112755_2D_bgbmin.cif
# energy = 0.698733
#FD = 17.92 T-atoms/1000 Angstroms^3

_cell_length_a           4.6651
_cell_length_b           27.1802
_cell_length_c           6.3777
_cell_angle_alpha        90.0000
_cell_angle_beta         124.1212
_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 0.19491 0.13526 0.23708
O O_11_1 0.00000 0.17342 1.00000
O O_11_2 0.50000 0.16116 0.50000
O O_12_1 0.34672 0.08492 0.16116
O O_12_2 0.15470 0.13081 0.76893
Si Si2 0.50000 0.10472 1.00000

_iza_sc_Energy_eV_TO2 = 0.698733

_iza_sc_FrameworkDensity = 17.924449

_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 0.194909 0.135263 0.237082
EDGE 1 -0.194909 0.135263 -0.237082
EDGE 1 0.805091 0.135263 0.762918
EDGE 1 0.500000 0.104717 0.000000
EDGE 1 -0.500000 0.104717 0.000000
ATOM 2 4 0.500000 0.104717 1.000000
EDGE 2 0.194909 0.135263 1.237082
EDGE 2 -0.194909 0.135263 0.762918
EDGE 2 0.805091 0.135263 0.762918
EDGE 2 1.194909 0.135263 1.237082

#MMJT_TO_anneal_parms 16 4.665130874 27.180230186 6.377719675 2.166323917 0.194908507 0.135263278 0.237082073 0.104716736 0.173423062 0.161155502 0.346723405 0.084917916 0.161162080 0.154701576 0.130807165 0.768928860 0.698733368
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 3 0
# 0 7 0
# 0 2 1
# 0 4 1

Viewer

12L_2_112755

CIF file

CGD file