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2L_2_57970

Structure Data

Name

2L_2_57970

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

33.035

UC volume (Å³)

121.084

avg. TD₁₀

565

Lattice Parameters

11.430

10.828

2.920

59.817

113.662

156.799

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_57970_2D_bgbmin.cif
# energy = 0.787625
#FD = 33.03 T-atoms/1000 Angstroms^3

_cell_length_a           11.4304
_cell_length_b           10.8278
_cell_length_c           2.9197
_cell_angle_alpha        59.8168
_cell_angle_beta         113.6619
_cell_angle_gamma        156.7992
_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 0.27154 0.10060 0.63093
O O_11_1 0.27405 0.19213 0.96372
O O_12_1 0.00950 1.28551 -0.02901
O O_12_2 0.54451 0.27009 0.62635
Si Si2 0.24244 0.64038 0.44272
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 = 0.787625

_iza_sc_FrameworkDensity = 33.034571

_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 0.271542 0.100601 0.630927
EDGE 1 0.271542 0.100601 1.630927
EDGE 1 -0.242439 -0.640381 1.557275
EDGE 1 0.757561 0.359619 0.557275
EDGE 1 0.271542 0.100601 -0.369073
ATOM 2 4 0.242439 0.640381 0.442725
EDGE 2 -0.242439 0.359619 -0.442725
EDGE 2 0.757561 1.359619 0.557275
EDGE 2 -0.271542 -0.100601 1.369073
EDGE 2 0.728458 0.899399 0.369073

#MMJT_TO_anneal_parms 21 11.430379039 10.827837730 2.919738057 1.044000911 1.983774762 2.736662740 0.271541881 0.100601209 0.630927299 0.242439497 0.640380565 0.442724719 0.274047390 0.192131219 0.963718393 0.009503202 1.285509993 -0.029012040 0.544508011 0.270086585 0.626347579 0.787625132
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 11 1
# 0 22 1
# 1 12 1
# 1 25 1

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2L_2_57970

CIF file

CGD file