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13L_2_320537

Structure Data

Name

13L_2_320537

Type Code

bew

Spacegroup

P 2/c

Energy (eV/TO₂)

0.92

FD (T/1000 Å³)

12.953

UC volume (Å³)

463.213

avg. TD₁₀

221

Lattice Parameters

7.304

9.135

10.629

90.000

139.221

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_13L_2_320537_2D_bgbmin.cif
# energy = 0.918117
#FD = 12.95 T-atoms/1000 Angstroms^3

_cell_length_a           7.3045
_cell_length_b           9.1347
_cell_length_c           10.6290
_cell_angle_alpha        90.0000
_cell_angle_beta         139.2215
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01790 0.43814 0.14279
O O_11_1 0.00000 0.55465 0.25000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.33705 0.40141 0.26335
O O_12_2 0.28814 0.62318 0.05979
Si Si2 0.50000 0.51429 0.25000

_iza_sc_Energy_eV_TO2 = 0.918117

_iza_sc_FrameworkDensity = 12.953014

_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 0.017902 0.438139 0.142795
EDGE 1 -0.017902 0.438139 0.357205
EDGE 1 -0.017902 0.561861 -0.142795
EDGE 1 0.500000 0.514294 0.250000
EDGE 1 -0.500000 0.485706 -0.250000
ATOM 2 4 0.500000 0.514294 0.250000
EDGE 2 0.017902 0.438139 0.142795
EDGE 2 -0.017902 0.561861 -0.142795
EDGE 2 0.982098 0.438139 0.357205
EDGE 2 1.017902 0.561861 0.642795

#MMJT_TO_anneal_parms 15 7.304509669 9.134688340 10.628981142 2.429873552 0.017902138 0.438139467 0.142794820 0.514294007 0.554652535 0.337050487 0.401405523 0.263348837 0.288135767 0.623180585 0.059788751 0.918116515
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 3 0
# 0 11 0
# 0 0 1
# 0 11 1

Viewer

13L_2_320537

CIF file

CGD file