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2L_2_56212

Structure Data

Name

2L_2_56212

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

32.648

UC volume (Å³)

122.519

avg. TD₁₀

565

Lattice Parameters

22.438

10.531

2.883

67.621

117.080

167.622

Topological Data

CS and VS

CS T1	1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170
VS T1	6.6.6.6_{2}.6_{2}.6_{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_2L_2_56212_2D_bgbmin.cif
# energy = 0.851641
#FD = 32.65 T-atoms/1000 Angstroms^3

_cell_length_a           22.4377
_cell_length_b           10.5312
_cell_length_c           2.8832
_cell_angle_alpha        67.6214
_cell_angle_beta         117.0797
_cell_angle_gamma        167.6222
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23121 0.14039 0.00080
O O_11_1 0.27664 0.14803 0.65186
O O_12_1 0.07537 1.37818 0.29386
O O_12_2 0.46973 -0.27394 0.84730
Si Si2 0.27754 0.65837 0.35991
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.851641

_iza_sc_FrameworkDensity = 32.647866

_iza_sc_avgTD10 = 564.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170 
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.231208 0.140392 0.000800
EDGE 1 0.231208 0.140392 1.000800
EDGE 1 -0.277541 -0.658370 -0.359913
EDGE 1 0.722459 1.341630 -0.359913
EDGE 1 0.231208 0.140392 -0.999200
ATOM 2 4 0.277541 0.658370 0.359913
EDGE 2 -0.277541 -0.658370 -0.359913
EDGE 2 0.722459 1.341630 1.640087
EDGE 2 -0.231208 -0.140392 -0.000800
EDGE 2 0.768792 1.859608 -0.000800

#MMJT_TO_anneal_parms 21 22.437655526 10.531173769 2.883210048 1.180215443 2.043426210 2.925559210 0.231208126 0.140391739 0.000799808 0.277540666 0.658370164 0.359912934 0.276641343 0.148031007 0.651857272 0.075374872 1.378181039 0.293864391 0.469730608 -0.273943398 0.847297350 0.851641312
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 9 1
# 0 24 1
# 1 9 1
# 1 26 1

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2L_2_56212

CIF file

CGD file