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2L_2_108832

Structure Data

Name

2L_2_108832

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.49

FD (T/1000 Å³)

31.404

UC volume (Å³)

127.369

avg. TD₁₀

382

Lattice Parameters

13.651

9.187

8.062

161.125

33.603

156.252

Topological Data

CS and VS

CS T1	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.8_{8}.4.8_{12}.4.8_{12}
CS T2	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.4.4.0.6_{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_108832_2D_bgbmin.cif
# energy = 0.485159
#FD = 31.40 T-atoms/1000 Angstroms^3

_cell_length_a           13.6511
_cell_length_b           9.1873
_cell_length_c           8.0619
_cell_angle_alpha        161.1254
_cell_angle_beta         33.6026
_cell_angle_gamma        156.2523
_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 0.17487 0.65936 0.65042
O O_11_1 0.23787 0.22507 1.04400
O O_12_1 0.33196 0.05178 1.02123
O O_12_2 0.12531 0.87803 0.45723
Si Si2 0.24996 0.24774 0.49912
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.485159

_iza_sc_FrameworkDensity = 31.404361

_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 0.174868 0.659356 0.650425
EDGE 1 0.174868 1.659356 1.650425
EDGE 1 0.249961 1.247737 1.499120
EDGE 1 -0.249961 -0.247737 0.500880
EDGE 1 0.174868 -0.340644 -0.349575
ATOM 2 4 0.249961 0.247737 0.499120
EDGE 2 -0.249961 -0.247737 0.500880
EDGE 2 0.750039 1.752263 1.500880
EDGE 2 0.174868 -0.340644 -0.349575
EDGE 2 -0.174868 -0.659356 0.349575

#MMJT_TO_anneal_parms 21 13.651149891 9.187331346 8.061924702 2.812168115 0.586475245 2.727116408 0.174867797 0.659356391 0.650424584 0.249960944 0.247736553 0.499120049 0.237872795 0.225068013 1.043995024 0.331964774 0.051784095 1.021232905 0.125314767 0.878034080 0.457230906 0.485158922
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 4 1
# 0 10 1
# 1 10 1
# 1 26 1

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2L_2_108832

CIF file

CGD file