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10L_2_8041

Structure Data

Name

10L_2_8041

Type Code

bew

Spacegroup

P 2/m

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

8.172

UC volume (Å³)

734.211

avg. TD₁₀

221

Lattice Parameters

6.343

30.115

5.369

90.000

134.280

90.000

Topological Data

CS and VS

CS T1	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T1	3.3.6.6.0.0
CS T2	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T2	3.6.3.6.0.0

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_10L_2_8041_2D_bgbmin.cif
# energy = 0.685155
#FD = 8.17 T-atoms/1000 Angstroms^3

_cell_length_a           6.3431
_cell_length_b           30.1149
_cell_length_c           5.3686
_cell_angle_alpha        90.0000
_cell_angle_beta         134.2797
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04535 0.21856 0.30794
O O_11_1 0.00000 0.19511 1.00000
O O_11_2 0.00000 0.18407 0.50000
O O_12_1 0.38997 0.22229 0.65606
O O_12_2 0.18407 0.26395 0.84568
Si Si2 0.50000 0.24588 1.00000

_iza_sc_Energy_eV_TO2 = 0.685155

_iza_sc_FrameworkDensity = 8.172173

_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 0.045353 0.218559 0.307944
EDGE 1 -0.045353 0.218559 -0.307944
EDGE 1 -0.045353 0.218559 0.692056
EDGE 1 0.500000 0.245880 1.000000
EDGE 1 -0.500000 0.245880 0.000000
ATOM 2 4 0.500000 0.245880 1.000000
EDGE 2 0.045353 0.218559 0.307944
EDGE 2 -0.045353 0.218559 0.692056
EDGE 2 0.954647 0.218559 1.692056
EDGE 2 1.045353 0.218559 1.307944

#MMJT_TO_anneal_parms 16 6.343057420 30.114894611 5.368554159 2.343623721 0.045353016 0.218559056 0.307944433 0.245880022 0.195110432 0.184072914 0.389967745 0.222293581 0.656056513 0.184072547 0.263953552 0.845677077 0.685155079
# Graph Descriptor
# 10
# 2
# 0 6 
# 4
# 0 3 0
# 0 4 0
# 0 0 1
# 0 4 1

Viewer

10L_2_8041

CIF file

CGD file