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81L_2_14021

Structure Data

Name

81L_2_14021

Type Code

omy

Spacegroup

P -4

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

31.761

UC volume (Å³)

157.423

avg. TD₁₀

736

Lattice Parameters

5.159

5.915

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_14021_2D_bgbmin.cif
# energy = 0.270863
#FD = 31.76 T-atoms/1000 Angstroms^3

_cell_length_a           5.1588
_cell_length_b           5.1588
_cell_length_c           5.9152
_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 0.11021 0.25172 0.65935
O O_11_1 0.00000 0.00000 0.79171
O O_11_2 0.31681 0.16136 0.47173
O O_12_1 0.24278 0.46911 0.83958
Si Si2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.270863

_iza_sc_FrameworkDensity = 31.761406

_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 0.110209 0.251725 0.659347
EDGE 1 -0.110209 -0.251725 0.659347
EDGE 1 0.251725 -0.110209 0.340653
EDGE 1 0.500000 0.500000 1.000000
EDGE 1 -0.251725 0.110209 0.340653
ATOM 2 4 0.500000 0.500000 1.000000
EDGE 2 0.110209 0.251725 0.659347
EDGE 2 0.889791 0.748275 0.659347
EDGE 2 0.251725 0.889791 1.340653
EDGE 2 0.748275 0.110209 1.340653

#MMJT_TO_anneal_parms 12 5.158823190 5.915194012 0.110209054 0.251724504 0.659347275 0.791705879 0.316809899 0.161363957 0.471731820 0.242784335 0.469105711 0.839584483 0.270863324
# Graph Descriptor
# 81
# 2
# 0 10 
# 3
# 0 3 0
# 0 16 0
# 0 0 1

Viewer

81L_2_14021

CIF file

CGD file