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81L_2_5096

Structure Data

Name

81L_2_5096

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

13.246

UC volume (Å³)

603.947

avg. TD₁₀

381

Lattice Parameters

5.934

17.153

90.000

Topological Data

CS and VS

CS T1	1 4 10 16 25 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.5.4.5_{2}.5.0
CS T2	1 4 10 15 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.5_{3}.4.8.5.0

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_81L_2_5096_2D_bgbmin.cif
# energy = 0.778736
#FD = 13.25 T-atoms/1000 Angstroms^3

_cell_length_a           5.9337
_cell_length_b           5.9337
_cell_length_c           17.1533
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25427 0.09134 0.41858
O O_11_1 0.00000 0.00000 0.42337
O O_12_1 0.35180 0.13893 0.50645
O O_12_2 0.14833 0.31553 0.62949
O O_12_3 0.30535 0.34969 0.38225
Si Si2 0.39824 0.20402 0.59885
O O_22_1 0.00000 0.50000 0.35087

_iza_sc_Energy_eV_TO2 = 0.778736

_iza_sc_FrameworkDensity = 13.246029

_iza_sc_avgTD10 = 380.000

loop_
_iza_sc_CoordinationSequence
1 4 10 16 25 34 42 50 58 66 74 82 90 98 106 114 
1 4 10 15 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.5.0
4.5_{3}.4.8.5.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.254266 0.091336 0.418578
EDGE 1 -0.254266 -0.091336 0.418578
EDGE 1 0.398244 0.204022 0.598851
EDGE 1 0.204022 -0.398244 0.401149
EDGE 1 0.204022 0.601756 0.401149
ATOM 2 4 0.398244 0.204022 0.598851
EDGE 2 0.601756 -0.204022 0.598851
EDGE 2 0.254266 0.091336 0.418578
EDGE 2 -0.091336 0.254266 0.581422
EDGE 2 0.908664 0.254266 0.581422

#MMJT_TO_anneal_parms 19 5.933734499 17.153314764 0.254265863 0.091336186 0.418577521 0.398243556 0.204022035 0.598851190 0.423365739 0.351802459 0.138932359 0.506446468 0.148329263 0.315533067 0.629488741 0.305347405 0.349692508 0.382245531 0.350871189 0.778735620
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 16 1
# 0 19 1
# 1 9 1

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81L_2_5096

CIF file

CGD file