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2L_2_111591

Structure Data

Name

2L_2_111591

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

33.316

UC volume (Å³)

120.063

avg. TD₁₀

565

Lattice Parameters

5.845

9.869

11.210

165.784

111.554

77.110

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_111591_2D_bgbmin.cif
# energy = 0.782864
#FD = 33.32 T-atoms/1000 Angstroms^3

_cell_length_a           5.8454
_cell_length_b           9.8694
_cell_length_c           11.2101
_cell_angle_alpha        165.7842
_cell_angle_beta         111.5537
_cell_angle_gamma        77.1103
_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 0.24384 0.26427 0.09433
O O_11_1 0.25179 -0.41634 0.50190
O O_12_1 0.03736 0.99157 0.26537
O O_12_2 0.52235 -0.02114 0.70508
Si Si2 0.25707 0.23626 0.63451
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.782864

_iza_sc_FrameworkDensity = 33.315880

_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 0.243837 0.264266 0.094329
EDGE 1 0.243837 1.264266 1.094329
EDGE 1 -0.257070 -0.236257 -0.634515
EDGE 1 0.742930 1.763743 1.365485
EDGE 1 0.243837 -0.735734 -0.905671
ATOM 2 4 0.257070 0.236257 0.634515
EDGE 2 -0.257070 -0.236257 0.365485
EDGE 2 0.742930 -0.236257 0.365485
EDGE 2 -0.243837 -0.264266 -0.094329
EDGE 2 0.756163 1.735734 1.905671

#MMJT_TO_anneal_parms 21 5.845425714 9.869381711 11.210097959 2.893480600 1.946980205 1.345827762 0.243837099 0.264265997 0.094329355 0.257070249 0.236256772 0.634514817 0.251789603 -0.416335070 0.501903032 0.037363031 0.991572832 0.265367021 0.522346380 -0.021138683 0.705083908 0.782864393
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 9 1
# 0 26 1
# 1 10 1
# 1 19 1

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2L_2_111591

CIF file

CGD file