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2L_2_56116

Structure Data

Name

2L_2_56116

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

33.279

UC volume (Å³)

120.195

avg. TD₁₀

565

Lattice Parameters

10.473

9.666

2.938

107.445

78.701

154.487

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_56116_2D_bgbmin.cif
# energy = 0.790262
#FD = 33.28 T-atoms/1000 Angstroms^3

_cell_length_a           10.4731
_cell_length_b           9.6662
_cell_length_c           2.9383
_cell_angle_alpha        107.4451
_cell_angle_beta         78.7010
_cell_angle_gamma        154.4869
_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 0.26097 0.09379 0.08243
O O_11_1 0.26027 0.18243 0.66869
O O_12_1 0.01879 1.29100 0.22027
O O_12_2 0.53461 0.26187 0.17947
Si Si2 0.24586 0.64230 0.64331
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 = 0.790262

_iza_sc_FrameworkDensity = 33.279234

_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 0.260972 0.093787 0.082430
EDGE 1 0.260972 0.093787 1.082430
EDGE 1 -0.245862 -0.642305 -0.643314
EDGE 1 0.754138 0.357695 0.356686
EDGE 1 0.260972 0.093787 -0.917570
ATOM 2 4 0.245862 0.642305 0.643314
EDGE 2 -0.245862 0.357695 1.356686
EDGE 2 0.754138 1.357695 0.356686
EDGE 2 -0.260972 -0.093787 -0.082430
EDGE 2 0.739028 0.906213 0.917570

#MMJT_TO_anneal_parms 21 10.473132828 9.666171739 2.938302401 1.875271133 1.373592065 2.696305104 0.260972370 0.093786955 0.082429929 0.245861818 0.642304690 0.643313583 0.260269875 0.182434273 0.668694624 0.018793021 1.291000030 0.220270936 0.534610013 0.261868635 0.179471954 0.790262053
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 9 1
# 0 22 1
# 1 14 1
# 1 25 1

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2L_2_56116

CIF file

CGD file