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13L_2_320347

Structure Data

Name

13L_2_320347

Type Code

bew

Spacegroup

P 2/c

Energy (eV/TO₂)

0.89

FD (T/1000 Å³)

13.334

UC volume (Å³)

449.984

avg. TD₁₀

221

Lattice Parameters

11.753

8.528

10.675

90.000

155.131

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_320347_2D_bgbmin.cif
# energy = 0.894064
#FD = 13.33 T-atoms/1000 Angstroms^3

_cell_length_a           11.7532
_cell_length_b           8.5283
_cell_length_c           10.6750
_cell_angle_alpha        90.0000
_cell_angle_beta         155.1311
_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 0.00078 0.09206 0.13307
O O_11_1 0.00000 -0.03048 0.25000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.27757 0.80586 0.12518
O O_12_2 0.27938 0.19386 0.43126
Si Si2 0.50000 0.87753 0.25000

_iza_sc_Energy_eV_TO2 = 0.894064

_iza_sc_FrameworkDensity = 13.333881

_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 0.000778 0.092063 0.133066
EDGE 1 -0.000778 0.092063 0.366934
EDGE 1 -0.000778 -0.092063 -0.133066
EDGE 1 -0.500000 0.122467 -0.250000
EDGE 1 0.500000 0.122467 0.750000
ATOM 2 4 0.500000 0.877533 0.250000
EDGE 2 -0.000778 0.907937 -0.133066
EDGE 2 0.999222 0.907937 0.866934
EDGE 2 1.000778 0.907937 0.633066
EDGE 2 0.000778 0.907937 -0.366934

#MMJT_TO_anneal_parms 15 11.753170689 8.528266744 10.674998646 2.707548270 0.000778326 0.092062801 0.133065916 0.877533198 -0.030484356 0.277568140 0.805864683 0.125183229 0.279384024 0.193858322 0.431261896 0.894063595
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 3 0
# 0 9 0
# 0 11 1
# 0 18 1

Viewer

13L_2_320347

CIF file

CGD file