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12L_2_107837

Structure Data

Name

12L_2_107837

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

11.675

UC volume (Å³)

1027.883

avg. TD₁₀

221

Lattice Parameters

21.810

10.610

10.239

90.000

154.291

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_107837_2D_bgbmin.cif
# energy = 0.940182
#FD = 11.67 T-atoms/1000 Angstroms^3

_cell_length_a           21.8100
_cell_length_b           10.6100
_cell_length_c           10.2394
_cell_angle_alpha        90.0000
_cell_angle_beta         154.2905
_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 0.25513 0.11605 0.06599
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.28325 0.00000 0.01777
O O_12_1 0.40198 0.16382 0.41141
O O_12_2 0.08951 0.15615 0.77081
Si Si2 0.50000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.940182

_iza_sc_FrameworkDensity = 11.674516

_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 0.255134 0.116053 0.065992
EDGE 1 0.244866 0.383947 -0.065992
EDGE 1 0.255134 -0.116053 0.065992
EDGE 1 0.500000 0.249996 0.500000
EDGE 1 0.000000 0.250004 -0.500000
ATOM 2 4 0.500000 0.249996 0.500000
EDGE 2 0.255134 0.116053 0.065992
EDGE 2 0.244866 0.383947 -0.065992
EDGE 2 0.744866 0.116053 0.934008
EDGE 2 0.755134 0.383947 1.065992

#MMJT_TO_anneal_parms 16 21.809977994 10.609988776 10.239408270 2.692877989 0.255133582 0.116052515 0.065992072 0.249996285 0.283246843 0.017774892 0.401977261 0.163815494 0.411405809 0.089511591 0.156151036 0.770811209 0.940182028
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 15 0
# 0 18 0
# 0 0 1
# 0 15 1

Viewer

12L_2_107837

CIF file

CGD file