Viewer

175L_3_390236

Structure Data

Name

175L_3_390236

Type Code

fwd

Spacegroup

175

P 6/m

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

8.642

UC volume (Å³)

3471.320

avg. TD₁₀

256

Lattice Parameters

11.316

31.304

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 14 18 22 29 34 36 41 47 53 55 60 67 71
VS T1	3.6.5.5.0.0
CS T2	1 4 8 11 20 26 26 32 38 43 47 45 59 64 62 71
VS T2	3.3.5.5.0.0
CS T3	1 4 8 12 20 22 26 32 36 46 44 48 58 58 66 68
VS T3	3.3.5.5.0.0

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_175L_3_390236_2D_bgbmin.cif
# energy = 0.651102
#FD = 8.64 T-atoms/1000 Angstroms^3

_cell_length_a           11.3157
_cell_length_b           11.3157
_cell_length_c           31.3041
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m'
_symmetry_Int_Tables_number 175

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.53080 0.18250 0.27653
O O_11_1 0.67809 0.20614 0.26087
O O_12_1 0.37776 0.04305 0.27582
O O_13_1 0.56113 0.14976 0.32375
Si Si2 0.28848 0.01780 0.32382
O O_22_1 0.26129 0.14305 0.32566
O O_23_1 0.37080 0.00450 0.36688
Si Si3 0.50000 0.50000 0.34672

_iza_sc_Energy_eV_TO2 = 0.651102

_iza_sc_FrameworkDensity = 8.642166

_iza_sc_avgTD10 = 255.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 20 26 26 32 38 43 47 45 59 64 62 71 
1 4 10 14 18 22 29 34 36 41 47 53 55 60 67 71 
1 4 8 12 20 22 26 32 36 46 44 48 58 58 66 68

loop_
_iza_sc_VertexSymbols
3.3.5.5.0.0
3.6.5.5.0.0
3.3.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.530803 0.182501 0.276532
EDGE 1 0.817499 0.348302 0.276532
EDGE 1 0.288476 0.017799 0.323821
EDGE 1 0.500000 0.000000 0.346724
EDGE 1 0.651698 0.469197 0.276532
ATOM 2 4 0.288476 0.017799 0.323821
EDGE 2 0.017799 -0.270676 0.323821
EDGE 2 0.500000 0.000000 0.346724
EDGE 2 0.530803 0.182501 0.276532
EDGE 2 0.270676 0.288476 0.323821
ATOM 3 4 0.500000 0.500000 0.346724
EDGE 3 0.651698 0.469197 0.276532
EDGE 3 0.729324 0.711524 0.323821
EDGE 3 0.348302 0.530803 0.276532
EDGE 3 0.270676 0.288476 0.323821

#MMJT_TO_anneal_parms 24 11.315742898 31.304147094 0.530803323 0.182501065 0.276532104 0.288475956 0.017799465 0.323821241 0.346723727 0.678087278 0.206139501 0.260865213 0.377755032 0.043051930 0.275819819 0.561130957 0.149759441 0.323754656 0.261293084 0.143047779 0.325664957 0.370802703 0.004501544 0.366884058 0.651102084
# Graph Descriptor
# 175
# 3
# 0 0 4 
# 5
# 0 2 0
# 0 0 1
# 0 2 2
# 1 8 1
# 1 2 2

Viewer

175L_3_390236

CIF file

CGD file