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12L_2_126876

Structure Data

Name

12L_2_126876

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.98

FD (T/1000 Å³)

8.184

UC volume (Å³)

1466.199

avg. TD₁₀

221

Lattice Parameters

15.191

28.424

5.495

90.000

141.833

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_126876_2D_bgbmin.cif
# energy = 0.979660
#FD = 8.18 T-atoms/1000 Angstroms^3

_cell_length_a           15.1909
_cell_length_b           28.4235
_cell_length_c           5.4951
_cell_angle_alpha        90.0000
_cell_angle_beta         141.8331
_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 0.22908 0.22330 0.20864
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_12_1 0.37798 0.20102 0.62333
O O_12_2 0.06511 0.22415 -0.05400
Si Si2 0.50000 0.23758 1.00000

_iza_sc_Energy_eV_TO2 = 0.979660

_iza_sc_FrameworkDensity = 8.184416

_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 0.229079 0.223302 0.208642
EDGE 1 0.270921 0.276698 -0.208642
EDGE 1 0.270921 0.276698 0.791358
EDGE 1 0.500000 0.237581 1.000000
EDGE 1 0.000000 0.262419 0.000000
ATOM 2 4 0.500000 0.237581 1.000000
EDGE 2 0.229079 0.223302 0.208642
EDGE 2 0.270921 0.276698 0.791358
EDGE 2 0.770921 0.223302 1.791358
EDGE 2 0.729079 0.276698 1.208642

#MMJT_TO_anneal_parms 14 15.190863238 28.423522195 5.495111642 2.475454025 0.229078685 0.223301603 0.208641524 0.237580517 0.377982736 0.201024289 0.623328934 0.065113654 0.224147034 -0.053998588 0.979660272
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 15 0
# 0 16 0
# 0 0 1
# 0 16 1

Viewer

12L_2_126876

CIF file

CGD file