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2L_2_53773

Structure Data

Name

2L_2_53773

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

32.216

UC volume (Å³)

124.159

avg. TD₁₀

382

Lattice Parameters

12.539

6.515

3.019

119.069

63.942

67.100

Topological Data

CS and VS

CS T1	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.4.4.0.6_{2}.6_{2}
CS T2	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.8_{8}.4.8_{12}.4.8_{12}

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_53773_2D_bgbmin.cif
# energy = 0.460972
#FD = 32.22 T-atoms/1000 Angstroms^3

_cell_length_a           12.5391
_cell_length_b           6.5154
_cell_length_c           3.0188
_cell_angle_alpha        119.0691
_cell_angle_beta         63.9417
_cell_angle_gamma        67.0997
_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 0.33675 0.99372 0.36480
O O_11_1 0.44753 0.82615 0.48655
O O_12_1 0.20356 0.43041 1.05197
O O_12_2 -0.20387 1.03932 0.41616
Si Si2 0.00104 0.74954 0.50355
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.460972

_iza_sc_FrameworkDensity = 32.216044

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.336745 0.993715 0.364801
EDGE 1 0.336745 0.993715 1.364801
EDGE 1 0.001036 1.749544 1.503549
EDGE 1 -0.001036 1.250456 1.496451
EDGE 1 0.336745 0.993715 -0.635199
ATOM 2 4 0.001036 0.749544 0.503549
EDGE 2 -0.001036 0.250456 -0.503549
EDGE 2 -0.001036 1.250456 0.496451
EDGE 2 0.336745 -0.006285 -0.635199
EDGE 2 -0.336745 1.006285 1.635199

#MMJT_TO_anneal_parms 21 12.539142518 6.515446781 3.018845448 2.078147922 1.115992719 1.171110839 0.336745042 0.993715168 0.364801478 0.001035547 0.749544204 0.503549023 0.447534793 0.826150902 0.486552205 0.203561267 0.430410517 1.051974458 -0.203871046 1.039320540 0.416159663 0.460972240
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 4 1
# 0 17 1
# 1 12 1
# 1 16 1

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2L_2_53773

CIF file

CGD file