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2L_2_58641

Structure Data

Name

2L_2_58641

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

32.258

UC volume (Å³)

124.001

avg. TD₁₀

565

Lattice Parameters

4.508

10.133

2.920

108.844

100.720

85.425

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_58641_2D_bgbmin.cif
# energy = 0.784108
#FD = 32.26 T-atoms/1000 Angstroms^3

_cell_length_a           4.5081
_cell_length_b           10.1335
_cell_length_c           2.9197
_cell_angle_alpha        108.8438
_cell_angle_beta         100.7198
_cell_angle_gamma        85.4253
_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 0.26415 0.17786 0.39294
O O_11_1 0.26876 0.09096 0.79712
O O_12_1 0.01694 0.71958 0.69284
O O_12_2 0.53545 0.28014 0.70658
Si Si2 0.24583 0.60032 0.86137
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.784108

_iza_sc_FrameworkDensity = 32.257814

_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 0.264150 0.177863 0.392939
EDGE 1 0.264150 0.177863 1.392939
EDGE 1 -0.245832 0.399684 0.138628
EDGE 1 0.754168 0.399684 1.138628
EDGE 1 0.264150 0.177863 -0.607061
ATOM 2 4 0.245832 0.600316 0.861372
EDGE 2 -0.245832 0.399684 1.138628
EDGE 2 0.754168 0.399684 0.138628
EDGE 2 -0.264150 0.822137 0.607061
EDGE 2 0.735850 0.822137 1.607061

#MMJT_TO_anneal_parms 21 4.508141863 10.133524042 2.919674068 1.899683089 1.757892201 1.490952847 0.264150438 0.177862975 0.392938702 0.245831800 0.600316196 0.861372023 0.268763679 0.090955273 0.797116381 0.016936431 0.719584251 0.692841683 0.535454779 0.280137240 0.706582782 0.784107941
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 13 1
# 0 23 1
# 1 14 1
# 1 22 1

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2L_2_58641

CIF file

CGD file