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81L_2_14023

Structure Data

Name

81L_2_14023

Type Code

omy

Spacegroup

P -4

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

26.788

UC volume (Å³)

186.652

avg. TD₁₀

736

Lattice Parameters

5.615

5.919

90.000

Topological Data

CS and VS

CS T1	1 4 12 12 36 60 42 108 148 92 220 276 162 372 444 252
VS T1	9_{2}.9_{2}.9_{2}.9_{2}.9_{2}.9_{2}
CS T2	1 4 6 18 36 36 78 96 94 182 184 180 330 300 294 522
VS T2	3.9_{2}.3.9_{2}.3.9_{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_81L_2_14023_2D_bgbmin.cif
# energy = 0.404961
#FD = 26.79 T-atoms/1000 Angstroms^3

_cell_length_a           5.6155
_cell_length_b           5.6155
_cell_length_c           5.9191
_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 0.13264 0.21458 0.32989
O O_11_1 0.00000 0.00000 0.20424
O O_11_2 0.29946 0.09823 0.52174
O O_12_1 0.28173 0.39762 0.15509
Si Si2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.404961

_iza_sc_FrameworkDensity = 26.788066

_iza_sc_avgTD10 = 735.000

loop_
_iza_sc_CoordinationSequence
1 4 6 18 36 36 78 96 94 182 184 180 330 300 294 522 
1 4 12 12 36 60 42 108 148 92 220 276 162 372 444 252

loop_
_iza_sc_VertexSymbols
3.9_{2}.3.9_{2}.3.9_{2}
9_{2}.9_{2}.9_{2}.9_{2}.9_{2}.9_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.132638 0.214584 0.329893
EDGE 1 -0.132638 -0.214584 0.329893
EDGE 1 0.214584 -0.132638 0.670107
EDGE 1 0.500000 0.500000 0.000000
EDGE 1 -0.214584 0.132638 0.670107
ATOM 2 4 0.500000 0.500000 1.000000
EDGE 2 0.132638 0.214584 1.329893
EDGE 2 0.867362 0.785416 1.329893
EDGE 2 0.214584 0.867362 0.670107
EDGE 2 0.785416 0.132638 0.670107

#MMJT_TO_anneal_parms 12 5.615481792 5.919085193 0.132637598 0.214583609 0.329892956 0.204241877 0.299464436 0.098225187 0.521742809 0.281733277 0.397623463 0.155091474 0.404960811
# Graph Descriptor
# 81
# 2
# 0 10 
# 3
# 0 3 0
# 0 16 0
# 0 2 1

Viewer

81L_2_14023

CIF file

CGD file