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12L_2_106740

Structure Data

Name

12L_2_106740

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

11.720

UC volume (Å³)

1023.893

avg. TD₁₀

221

Lattice Parameters

22.515

20.302

6.808

90.000

19.209

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_106740_2D_bgbmin.cif
# energy = 0.930652
#FD = 11.72 T-atoms/1000 Angstroms^3

_cell_length_a           22.5150
_cell_length_b           20.3019
_cell_length_c           6.8080
_cell_angle_alpha        90.0000
_cell_angle_beta         19.2095
_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 0.36697 0.22127 0.29983
O O_11_1 0.50000 0.27258 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_12_1 0.46323 0.18896 0.80629
O O_12_2 0.16894 0.21213 1.01888
Si Si2 0.50000 0.23724 0.50000

_iza_sc_Energy_eV_TO2 = 0.930652

_iza_sc_FrameworkDensity = 11.719993

_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 0.366973 0.221267 0.299827
EDGE 1 0.633027 0.221267 -0.299827
EDGE 1 0.133027 0.278733 0.700173
EDGE 1 0.500000 0.237236 -0.500000
EDGE 1 0.000000 0.262764 1.500000
ATOM 2 4 0.500000 0.237236 0.500000
EDGE 2 0.366973 0.221267 1.299827
EDGE 2 0.133027 0.278733 1.700173
EDGE 2 0.633027 0.221267 -0.299827
EDGE 2 0.866973 0.278733 -0.700173

#MMJT_TO_anneal_parms 15 22.515044167 20.301862049 6.807980135 0.335269340 0.366972943 0.221267383 0.299826627 0.237235746 0.272584203 0.463233917 0.188958165 0.806292493 0.168940049 0.212125531 1.018875636 0.930651946
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 6 0
# 0 16 0
# 0 2 1
# 0 17 1

Viewer

12L_2_106740

CIF file

CGD file