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2L_2_56378

Structure Data

Name

2L_2_56378

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

32.880

UC volume (Å³)

121.651

avg. TD₁₀

505

Lattice Parameters

18.822

9.999

3.029

117.407

77.440

160.040

Topological Data

CS and VS

CS T1	1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146
VS T1	5.5.5.6_{2}.6.6
CS T2	1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146
VS T2	5.5.6.6.6_{2}.0

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_56378_2D_bgbmin.cif
# energy = 0.692216
#FD = 32.88 T-atoms/1000 Angstroms^3

_cell_length_a           18.8215
_cell_length_b           9.9991
_cell_length_c           3.0294
_cell_angle_alpha        117.4074
_cell_angle_beta         77.4396
_cell_angle_gamma        160.0400
_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 0.24644 0.15328 0.21595
O O_11_1 0.22523 0.02148 0.54438
O O_12_1 0.01134 1.24198 -0.05391
O O_12_2 0.54175 -0.15547 0.78742
Si Si2 0.25296 0.62080 0.43367
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.692216

_iza_sc_FrameworkDensity = 32.880438

_iza_sc_avgTD10 = 504.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146 
1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146

loop_
_iza_sc_VertexSymbols
5.5.6.6.6_{2}.0
5.5.5.6_{2}.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.246442 0.153278 0.215947
EDGE 1 0.246442 0.153278 1.215947
EDGE 1 -0.252964 -0.620801 -0.433670
EDGE 1 0.747036 1.379199 1.566330
EDGE 1 0.246442 0.153278 -0.784053
ATOM 2 4 0.252964 0.620801 0.433670
EDGE 2 -0.252964 -0.620801 -0.433670
EDGE 2 0.747036 1.379199 0.566330
EDGE 2 -0.246442 -0.153278 -0.215947
EDGE 2 0.753558 1.846722 1.784053

#MMJT_TO_anneal_parms 21 18.821537487 9.999144122 3.029419921 2.049145083 1.351575711 2.793225420 0.246442209 0.153278298 0.215946768 0.252964314 0.620800952 0.433670007 0.225225835 0.021481266 0.544382577 0.011338958 1.241978909 -0.053909803 0.541753549 -0.155466759 0.787416963 0.692215981
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 9 1
# 0 26 1
# 1 9 1
# 1 25 1

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2L_2_56378

CIF file

CGD file