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2L_2_57926

Structure Data

Name

2L_2_57926

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

33.064

UC volume (Å³)

120.977

avg. TD₁₀

565

Lattice Parameters

10.534

9.527

2.928

76.991

80.919

146.517

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_57926_2D_bgbmin.cif
# energy = 0.796462
#FD = 33.06 T-atoms/1000 Angstroms^3

_cell_length_a           10.5339
_cell_length_b           9.5272
_cell_length_c           2.9279
_cell_angle_alpha        76.9909
_cell_angle_beta         80.9186
_cell_angle_gamma        146.5171
_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 0.27792 0.10821 0.22006
O O_11_1 0.26997 0.18847 0.66560
O O_12_1 0.00023 1.27604 0.22010
O O_12_2 0.55495 0.28314 0.82157
Si Si2 0.23823 0.63602 0.59463
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.796462

_iza_sc_FrameworkDensity = 33.064092

_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 0.277919 0.108208 0.220064
EDGE 1 0.277919 0.108208 1.220064
EDGE 1 -0.238234 -0.636020 1.405367
EDGE 1 0.761766 0.363980 -0.594633
EDGE 1 0.277919 0.108208 -0.779936
ATOM 2 4 0.238234 0.636020 0.594633
EDGE 2 -0.238234 0.363980 0.405367
EDGE 2 0.761766 1.363980 0.405367
EDGE 2 -0.277919 -0.108208 1.779936
EDGE 2 0.722081 0.891792 -0.220064

#MMJT_TO_anneal_parms 21 10.533924783 9.527232999 2.927871717 1.343744906 1.412295989 2.557205075 0.277918989 0.108208473 0.220064073 0.238233674 0.636020313 0.594633027 0.269967238 0.188467201 0.665600603 0.000232902 1.276041822 0.220099765 0.554949455 0.283142768 0.821569755 0.796461974
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 11 1
# 0 21 1
# 1 13 1
# 1 25 1

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2L_2_57926

CIF file

CGD file