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85L_2_12715

Structure Data

Name

85L_2_12715

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

13.412

UC volume (Å³)

1192.950

avg. TD₁₀

Lattice Parameters

14.658

5.552

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_85L_2_12715_1D_bgbmin.cif
# energy = 0.110557
#FD = 13.41 T-atoms/1000 Angstroms^3

_cell_length_a           14.6580
_cell_length_b           14.6580
_cell_length_c           5.5523
_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 0.15231 0.00684 0.24965
O O_12_1 0.09551 0.09997 0.25003
O O_12_2 0.57830 0.58181 0.24973
O O_12_3 -0.00474 0.21204 0.00017
O O_12_4 0.50466 0.28813 0.49987
Si Si2 0.00002 0.15244 0.24987

_iza_sc_Energy_eV_TO2 = 0.110557

_iza_sc_FrameworkDensity = 13.411960

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.152314 0.006836 0.249646
EDGE 1 0.000020 0.152445 0.249874
EDGE 1 -0.000020 -0.152445 0.249874
EDGE 1 0.152445 -0.000020 -0.249874
EDGE 1 0.152445 -0.000020 0.750126
ATOM 2 4 0.000020 0.152445 0.249874
EDGE 2 0.152314 0.006836 0.249646
EDGE 2 -0.152314 -0.006836 0.249646
EDGE 2 -0.006836 0.152314 -0.249646
EDGE 2 -0.006836 0.152314 0.750354

#MMJT_TO_anneal_parms 20 14.658038192 5.552339875 0.152314095 0.006835779 0.249645762 0.000019860 0.152444953 0.249874498 0.095510841 0.099974552 0.250029190 0.578301002 0.581812309 0.249728791 -0.004740747 0.212041003 0.000171305 0.504655315 0.288130107 0.499870591 0.110557009
# Graph Descriptor
# 85
# 2
# 0 0 
# 4
# 0 0 1
# 0 1 1
# 0 19 1
# 0 20 1

Viewer

85L_2_12715

CIF file

CGD file