Viewer

85L_2_1258

Structure Data

Name

85L_2_1258

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.49

FD (T/1000 Å³)

17.077

UC volume (Å³)

936.966

avg. TD₁₀

295

Lattice Parameters

7.040

18.904

90.000

Topological Data

CS and VS

CS T1	1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80
VS T1	4.4.5.5_{2}.5.8

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_85L_2_1258_2D_bgbmin.cif
# energy = 0.489989
#FD = 17.08 T-atoms/1000 Angstroms^3

_cell_length_a           7.0402
_cell_length_b           7.0402
_cell_length_c           18.9040
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n:1'
_symmetry_Int_Tables_number 85

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03598 0.18897 0.16151
O O_11_1 0.50000 0.50000 0.11315
O O_11_2 -0.16405 0.29642 0.14502
O O_12_1 0.11480 0.12499 0.24063
Si Si2 0.18672 0.03951 0.31830
O O_22_1 0.50000 0.50000 0.36815
O O_22_2 0.29451 -0.16196 0.33291

_iza_sc_Energy_eV_TO2 = 0.489989

_iza_sc_FrameworkDensity = 17.076536

_iza_sc_avgTD10 = 294.000

loop_
_iza_sc_CoordinationSequence
1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80 
1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80

loop_
_iza_sc_VertexSymbols
4.4.5.5_{2}.5.8
4.4.5.5_{2}.5.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.035977 0.188973 0.161511
EDGE 1 -0.035977 -0.188973 0.161511
EDGE 1 0.311027 0.535977 0.161511
EDGE 1 0.186720 0.039509 0.318298
EDGE 1 -0.311027 0.464023 0.161511
ATOM 2 4 0.186720 0.039509 0.318298
EDGE 2 -0.186720 -0.039509 0.318298
EDGE 2 0.460491 -0.313280 0.318298
EDGE 2 0.035977 0.188973 0.161511
EDGE 2 0.539509 0.313280 0.318298

#MMJT_TO_anneal_parms 19 7.040180651 18.903951820 0.035976983 0.188973102 0.161510715 0.186719918 0.039508856 0.318298087 0.113146243 -0.164051079 0.296421953 0.145019179 0.114803040 0.124994824 0.240631164 0.368145611 0.294505467 -0.161956897 0.332912874 0.489988757
# Graph Descriptor
# 85
# 2
# 0 0 
# 5
# 0 1 0
# 0 5 0
# 0 0 1
# 1 1 1
# 1 6 1

Viewer

85L_2_1258

CIF file

CGD file