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13L_2_319516

Structure Data

Name

13L_2_319516

Type Code

bew

Spacegroup

P 2/c

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

10.416

UC volume (Å³)

576.018

avg. TD₁₀

221

Lattice Parameters

5.340

22.992

4.692

90.000

90.042

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_13L_2_319516_2D_bgbmin.cif
# energy = 0.764933
#FD = 10.42 T-atoms/1000 Angstroms^3

_cell_length_a           5.3399
_cell_length_b           22.9923
_cell_length_c           4.6916
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0422
_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 0.27098 0.67428 0.24948
O O_11_1 0.00000 0.64207 0.25000
O O_11_2 0.50000 0.62786 0.25000
O O_12_1 0.29971 0.28538 0.46894
O O_12_2 0.30046 0.71478 0.52938
Si Si2 0.50000 0.25688 0.25000

_iza_sc_Energy_eV_TO2 = 0.764933

_iza_sc_FrameworkDensity = 10.416346

_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 0.270976 0.674281 0.249484
EDGE 1 -0.270976 0.674281 0.250516
EDGE 1 0.729024 0.674281 0.250516
EDGE 1 0.500000 0.743116 -0.250000
EDGE 1 0.500000 0.743116 0.750000
ATOM 2 4 0.500000 0.256884 0.250000
EDGE 2 0.729024 0.325719 -0.249484
EDGE 2 0.729024 0.325719 0.750516
EDGE 2 0.270976 0.325719 0.749484
EDGE 2 0.270976 0.325719 -0.250516

#MMJT_TO_anneal_parms 16 5.339912751 22.992317022 4.691579335 1.571532584 0.270976299 0.674281012 0.249483543 0.256884100 0.642070532 0.627856189 0.299709342 0.285382354 0.468941193 0.300456553 0.714784426 0.529377321 0.764933318
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 3 0
# 0 6 0
# 0 17 1
# 0 18 1

Viewer

13L_2_319516

CIF file

CGD file