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12L_2_110485

Structure Data

Name

12L_2_110485

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

8.765

UC volume (Å³)

1369.023

avg. TD₁₀

221

Lattice Parameters

12.462

55.177

5.387

90.000

158.308

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_110485_2D_bgbmin.cif
# energy = 0.692159
#FD = 8.77 T-atoms/1000 Angstroms^3

_cell_length_a           12.4621
_cell_length_b           55.1768
_cell_length_c           5.3866
_cell_angle_alpha        90.0000
_cell_angle_beta         158.3082
_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 0.03491 0.11181 0.30362
O O_11_1 0.00000 0.09280 1.00000
O O_11_2 0.00000 0.09923 0.50000
O O_12_1 0.37640 0.11396 0.98223
O O_12_2 0.19374 0.13646 0.22684
Si Si2 0.50000 0.12659 1.00000

_iza_sc_Energy_eV_TO2 = 0.692159

_iza_sc_FrameworkDensity = 8.765370

_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 0.034906 0.111812 0.303620
EDGE 1 -0.034906 0.111812 -0.303620
EDGE 1 -0.034906 0.111812 0.696380
EDGE 1 0.500000 0.126591 1.000000
EDGE 1 -0.500000 0.126591 -1.000000
ATOM 2 4 0.500000 0.126591 1.000000
EDGE 2 0.034906 0.111812 0.303620
EDGE 2 -0.034906 0.111812 -0.303620
EDGE 2 0.965094 0.111812 1.696380
EDGE 2 1.034906 0.111812 2.303620

#MMJT_TO_anneal_parms 16 12.462066182 55.176797619 5.386615572 2.762999035 0.034905663 0.111812021 0.303619731 0.126590693 0.092797226 0.099234030 0.376402097 0.113956458 0.982226815 0.193744574 0.136456755 0.226844389 0.692159000
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 3 0
# 0 4 0
# 0 0 1
# 0 3 1

Viewer

12L_2_110485

CIF file

CGD file