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2L_2_112705

Structure Data

Name

2L_2_112705

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

32.540

UC volume (Å³)

122.925

avg. TD₁₀

565

Lattice Parameters

4.511

10.061

9.489

163.107

87.993

94.995

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_112705_2D_bgbmin.cif
# energy = 0.785606
#FD = 32.54 T-atoms/1000 Angstroms^3

_cell_length_a           4.5110
_cell_length_b           10.0610
_cell_length_c           9.4891
_cell_angle_alpha        163.1066
_cell_angle_beta         87.9933
_cell_angle_gamma        94.9952
_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 0.26648 0.20415 0.37943
O O_11_1 0.26810 -0.30871 0.77890
O O_12_1 0.01491 0.98622 0.70713
O O_12_2 0.53851 0.41638 0.69434
Si Si2 0.24610 0.26813 0.86892
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.785606

_iza_sc_FrameworkDensity = 32.539770

_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 0.266475 0.204155 0.379427
EDGE 1 0.266475 1.204155 1.379427
EDGE 1 -0.246097 -0.268126 0.131084
EDGE 1 0.753903 0.731874 1.131084
EDGE 1 0.266475 -0.795845 -0.620573
ATOM 2 4 0.246097 0.268126 0.868916
EDGE 2 -0.246097 0.731874 1.131084
EDGE 2 0.753903 -0.268126 0.131084
EDGE 2 -0.266475 -0.204155 0.620573
EDGE 2 0.733525 0.795845 1.620573

#MMJT_TO_anneal_parms 21 4.511039107 10.061003892 9.489138951 2.846747224 1.535772783 1.657978989 0.266475429 0.204154519 0.379427296 0.246097111 0.268126010 0.868915612 0.268101014 -0.308705896 0.778899529 0.014914601 0.986221884 0.707132691 0.538507704 0.416380025 0.694338277 0.785605935
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 10 1
# 0 23 1
# 1 14 1
# 1 19 1

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2L_2_112705

CIF file

CGD file