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2L_2_108215

Structure Data

Name

2L_2_108215

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.52

FD (T/1000 Å³)

32.705

UC volume (Å³)

122.307

avg. TD₁₀

382

Lattice Parameters

14.805

7.675

8.102

158.041

21.040

147.801

Topological Data

CS and VS

CS T1	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.8_{8}.4.8_{12}.4.8_{12}
CS T2	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.4.4.0.6_{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_108215_2D_bgbmin.cif
# energy = 0.515253
#FD = 32.70 T-atoms/1000 Angstroms^3

_cell_length_a           14.8054
_cell_length_b           7.6753
_cell_length_c           8.1024
_cell_angle_alpha        158.0414
_cell_angle_beta         21.0399
_cell_angle_gamma        147.8007
_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 0.20899 0.19035 0.12508
O O_11_1 0.25810 -0.40460 0.54365
O O_12_1 0.34989 0.30714 0.81535
O O_12_2 0.10032 0.67847 0.26049
Si Si2 0.24458 0.25098 0.75722
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 = 0.515253

_iza_sc_FrameworkDensity = 32.704538

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.208993 0.190348 0.125079
EDGE 1 0.208993 1.190348 1.125079
EDGE 1 0.244576 0.250978 -0.242779
EDGE 1 -0.244576 0.749022 1.242779
EDGE 1 0.208993 -0.809652 -0.874921
ATOM 2 4 0.244576 0.250978 0.757221
EDGE 2 -0.244576 -0.250978 1.242779
EDGE 2 0.755424 -0.250978 -0.757221
EDGE 2 0.208993 0.190348 1.125079
EDGE 2 -0.208993 0.809652 1.874921

#MMJT_TO_anneal_parms 21 14.805418265 7.675306540 8.102374406 2.758341929 0.367216333 2.579608592 0.208992623 0.190347824 0.125078547 0.244576116 0.250977994 0.757220619 0.258096751 -0.404601673 0.543653764 0.349889823 0.307136587 0.815351874 0.100322103 0.678471994 0.260488628 0.515252748
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 2 1
# 0 14 1
# 1 11 1
# 1 18 1

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2L_2_108215

CIF file

CGD file