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2L_2_54393

Structure Data

Name

2L_2_54393

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

32.895

UC volume (Å³)

121.600

avg. TD₁₀

382

Lattice Parameters

7.584

8.032

3.046

68.575

89.697

131.228

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_54393_2D_bgbmin.cif
# energy = 0.484983
#FD = 32.89 T-atoms/1000 Angstroms^3

_cell_length_a           7.5842
_cell_length_b           8.0318
_cell_length_c           3.0455
_cell_angle_alpha        68.5745
_cell_angle_beta         89.6972
_cell_angle_gamma        131.2277
_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 0.16535 0.81656 0.17260
O O_11_1 0.22264 0.76086 0.72530
O O_12_1 0.33096 0.12044 0.86511
O O_12_2 0.13269 0.34363 0.65313
Si Si2 0.24924 0.24978 0.49970
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.484983

_iza_sc_FrameworkDensity = 32.894532

_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 0.165345 0.816558 0.172596
EDGE 1 0.165345 0.816558 1.172596
EDGE 1 0.249235 1.249781 -0.500300
EDGE 1 -0.249235 0.750219 0.500300
EDGE 1 0.165345 0.816558 -0.827404
ATOM 2 4 0.249235 0.249781 0.499700
EDGE 2 -0.249235 -0.249781 0.500300
EDGE 2 0.750765 0.750219 -0.499700
EDGE 2 0.165345 -0.183442 1.172596
EDGE 2 -0.165345 0.183442 0.827404

#MMJT_TO_anneal_parms 21 7.584192258 8.031750891 3.045545097 1.196851490 1.565511438 2.290356045 0.165345182 0.816558158 0.172595655 0.249235336 0.249780632 0.499699910 0.222641442 0.760861430 0.725298957 0.330957250 0.120441678 0.865107100 0.132685375 0.343626012 0.653125206 0.484982780
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 5 1
# 0 13 1
# 1 10 1
# 1 21 1

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2L_2_54393

CIF file

CGD file