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12L_2_110497

Structure Data

Name

12L_2_110497

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

9.254

UC volume (Å³)

1296.743

avg. TD₁₀

221

Lattice Parameters

17.481

50.961

5.463

90.000

164.547

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	3.6.3.6.0.0
CS T2	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T2	3.3.6.6.0.0

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_110497_2D_bgbmin.cif
# energy = 0.779412
#FD = 9.25 T-atoms/1000 Angstroms^3

_cell_length_a           17.4814
_cell_length_b           50.9609
_cell_length_c           5.4630
_cell_angle_alpha        90.0000
_cell_angle_beta         164.5471
_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 0.00031 0.13185 0.27262
O O_11_1 0.00000 0.11871 1.00000
O O_11_2 0.00000 0.11128 0.50000
O O_12_1 0.21105 0.15940 -0.03189
O O_12_2 0.33756 0.13568 0.72437
Si Si2 0.50000 0.14947 1.00000

_iza_sc_Energy_eV_TO2 = 0.779412

_iza_sc_FrameworkDensity = 9.253891

_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 0.000314 0.131851 0.272621
EDGE 1 -0.000314 0.131851 -0.272621
EDGE 1 -0.000314 0.131851 0.727379
EDGE 1 0.500000 0.149469 2.000000
EDGE 1 -0.500000 0.149469 -1.000000
ATOM 2 4 0.500000 0.149469 1.000000
EDGE 2 0.000314 0.131851 -0.727379
EDGE 2 -0.000314 0.131851 -0.272621
EDGE 2 0.999686 0.131851 2.727379
EDGE 2 1.000314 0.131851 2.272621

#MMJT_TO_anneal_parms 16 17.481438824 50.960881884 5.463034991 2.871889069 0.000313706 0.131851359 0.272621093 0.149468664 0.118714587 0.111280787 0.211050248 0.159402238 -0.031886512 0.337555049 0.135677804 0.724366841 0.779411730
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 3 0
# 0 4 0
# 0 1 1
# 0 3 1

Viewer

12L_2_110497

CIF file

CGD file