Viewer

17L_2_3498

Structure Data

Name

17L_2_3498

Type Code

n/a

Spacegroup

P 2 2 21

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

31.477

UC volume (Å³)

254.158

avg. TD₁₀

674

Lattice Parameters

13.083

6.368

3.051

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 40 58 76 92 108 124 140 156 172 188 204 220
VS T1	5_{2}.6.6.6.6_{2}.7
CS T2	1 4 10 21 40 58 74 90 106 122 138 154 170 186 202 218
VS T2	4.5.4.7.5.0

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_17L_2_3498_2D_bgbmin.cif
# energy = 0.925055
#FD = 31.48 T-atoms/1000 Angstroms^3

_cell_length_a           13.0828
_cell_length_b           6.3676
_cell_length_c           3.0509
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34145 0.23959 0.00149
O O_11_1 0.39010 0.30000 0.50166
O O_11_2 0.36061 0.00000 1.00000
O O_12_1 0.21849 0.26813 1.00254
Si Si2 0.12102 0.24991 0.67561
O O_22_1 0.00000 0.23237 0.75000
O O_22_2 0.13245 0.00000 0.50000
O O_22_3 0.11452 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.925055

_iza_sc_FrameworkDensity = 31.476697

_iza_sc_avgTD10 = 672.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 58 74 90 106 122 138 154 170 186 202 218 
1 4 12 26 40 58 76 92 108 124 140 156 172 188 204 220

loop_
_iza_sc_VertexSymbols
4.5.4.7.5.0
5_{2}.6.6.6.6_{2}.7

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.341453 0.239594 0.001491
EDGE 1 0.341453 0.239594 1.001491
EDGE 1 0.341453 -0.239594 -0.001491
EDGE 1 0.121021 0.249911 -0.324387
EDGE 1 0.341453 0.239594 -0.998509
ATOM 2 4 0.121021 0.249911 0.675613
EDGE 2 -0.121021 0.249911 0.824387
EDGE 2 0.121021 -0.249911 0.324387
EDGE 2 0.121021 0.750089 0.324387
EDGE 2 0.341453 0.239594 1.001491

#MMJT_TO_anneal_parms 19 13.082811357 6.367620211 3.050862263 0.341452695 0.239594239 0.001490537 0.121020976 0.249911007 0.675613489 0.390102581 0.300003177 0.501660493 0.360612501 0.218493968 0.268132247 1.002541001 0.232370875 0.132450035 0.114515391 0.925055004
# Graph Descriptor
# 17
# 2
# 0 0 
# 6
# 0 1 0
# 0 15 0
# 0 2 1
# 1 12 1
# 1 16 1
# 1 19 1

Viewer

17L_2_3498

CIF file

CGD file