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85L_2_8282

Structure Data

Name

85L_2_8282

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

10.579

UC volume (Å³)

1512.361

avg. TD₁₀

270

Lattice Parameters

10.261

14.364

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77
VS T1	4.4.4.8.4.8

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_8282_2D_bgbmin.cif
# energy = 0.020472
#FD = 10.58 T-atoms/1000 Angstroms^3

_cell_length_a           10.2609
_cell_length_b           10.2609
_cell_length_c           14.3643
_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 0.14593 0.35398 0.11201
O O_11_1 -0.00005 0.31737 0.14682
O O_12_1 0.24994 0.24993 0.15416
O O_12_2 0.34926 0.15077 -0.00004
Si Si2 0.35398 0.14598 0.11194
O O_22_1 0.31744 -0.00003 0.14674

_iza_sc_Energy_eV_TO2 = 0.020472

_iza_sc_FrameworkDensity = 10.579433

_iza_sc_avgTD10 = 269.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77 
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
4.4.4.8.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.145933 0.353980 0.112011
EDGE 1 0.146020 0.645933 0.112011
EDGE 1 0.353979 0.145981 0.111936
EDGE 1 0.146021 0.354019 -0.111936
EDGE 1 -0.146020 0.354067 0.112011
ATOM 2 4 0.353979 0.145981 0.111936
EDGE 2 0.354019 -0.146021 0.111936
EDGE 2 0.145933 0.353980 0.112011
EDGE 2 0.354067 0.146020 -0.112011
EDGE 2 0.645981 0.146021 0.111936

#MMJT_TO_anneal_parms 20 10.260922669 14.364309863 0.145933272 0.353979543 0.112011412 0.353978785 0.145980801 0.111935601 -0.000048888 0.317372369 0.146824663 0.249935799 0.249932664 0.154155469 0.349262229 0.150766030 -0.000038851 0.317439712 -0.000028610 0.146735220 0.020472101
# Graph Descriptor
# 85
# 2
# 0 0 
# 4
# 0 5 0
# 0 0 1
# 0 9 1
# 1 6 1

Viewer

85L_2_8282

CIF file

CGD file