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85L_2_8721

Structure Data

Name

85L_2_8721

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

10.527

UC volume (Å³)

1519.882

avg. TD₁₀

293

Lattice Parameters

8.800

19.629

90.000

Topological Data

CS and VS

CS T1	1 4 9 16 22 26 32 38 42 48 54 58 64 70 74 80
VS T1	4.6_{2}.4.6_{2}.4.8_{2}

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_8721_2D_bgbmin.cif
# energy = 0.424979
#FD = 10.53 T-atoms/1000 Angstroms^3

_cell_length_a           8.7995
_cell_length_b           8.7995
_cell_length_c           19.6288
_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 0.05698 0.26292 0.08792
O O_11_1 -0.10993 0.31698 0.11559
O O_12_1 0.11535 0.08673 0.10622
O O_12_2 0.47678 0.23416 -0.00714
Si Si2 0.49999 0.23428 0.07446
O O_22_1 0.36189 0.14221 0.10481

_iza_sc_Energy_eV_TO2 = 0.424979

_iza_sc_FrameworkDensity = 10.527022

_iza_sc_avgTD10 = 292.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 22 26 32 38 42 48 54 58 64 70 74 80 
1 4 9 16 22 26 32 38 42 48 54 58 64 70 74 80

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4.8_{2}
4.6_{2}.4.6_{2}.4.8_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.056978 0.262917 0.087921
EDGE 1 0.237083 0.556978 0.087921
EDGE 1 0.265719 -0.000014 0.074465
EDGE 1 0.000014 0.265719 -0.074465
EDGE 1 -0.237083 0.443022 0.087921
ATOM 2 4 0.499986 0.234281 0.074465
EDGE 2 0.265719 -0.000014 0.074465
EDGE 2 0.762917 0.443022 0.087921
EDGE 2 0.443022 0.237083 -0.087921
EDGE 2 0.734281 0.000014 0.074465

#MMJT_TO_anneal_parms 20 8.799539067 19.628839508 0.056978409 0.262916795 0.087920812 0.499986037 0.234280768 0.074464798 -0.109929008 0.316982497 0.115589528 0.115348705 0.086731720 0.106224679 0.476779727 0.234163817 -0.007138978 0.361885521 0.142214707 0.104807727 0.424979072
# Graph Descriptor
# 85
# 2
# 0 0 
# 4
# 0 5 0
# 0 6 1
# 0 9 1
# 1 6 1

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85L_2_8721

CIF file

CGD file