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13L_2_320579

Structure Data

Name

13L_2_320579

Type Code

bew

Spacegroup

P 2/c

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

9.675

UC volume (Å³)

620.133

avg. TD₁₀

221

Lattice Parameters

11.580

12.483

10.586

90.000

156.095

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_320579_2D_bgbmin.cif
# energy = 0.767302
#FD = 9.68 T-atoms/1000 Angstroms^3

_cell_length_a           11.5800
_cell_length_b           12.4835
_cell_length_c           10.5865
_cell_angle_alpha        90.0000
_cell_angle_beta         156.0953
_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 0.00000 0.43870 0.13440
O O_11_1 0.00000 0.52378 0.25000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.28057 0.63558 0.13172
O O_12_2 0.28061 0.36444 0.42946
Si Si2 0.50000 0.68780 0.25000

_iza_sc_Energy_eV_TO2 = 0.767302

_iza_sc_FrameworkDensity = 9.675258

_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 0.000000 0.438698 0.134403
EDGE 1 -0.000000 0.438698 0.365597
EDGE 1 -0.000000 0.561302 -0.134403
EDGE 1 -0.500000 0.312202 -0.250000
EDGE 1 0.500000 0.312202 0.750000
ATOM 2 4 0.500000 0.687798 0.250000
EDGE 2 -0.000000 0.561302 -0.134403
EDGE 2 1.000000 0.561302 0.865597
EDGE 2 1.000000 0.561302 0.634403
EDGE 2 0.000000 0.561302 -0.365597

#MMJT_TO_anneal_parms 15 11.580012298 12.483536177 10.586546417 2.724376377 0.000000094 0.438697586 0.134402965 0.687797545 0.523779507 0.280568043 0.635578129 0.131717865 0.280606608 0.364444631 0.429462038 0.767302192
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 3 0
# 0 11 0
# 0 11 1
# 0 18 1

Viewer

13L_2_320579

CIF file

CGD file