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2L_2_108057

Structure Data

Name

2L_2_108057

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

33.068

UC volume (Å³)

120.965

avg. TD₁₀

382

Lattice Parameters

6.558

9.551

8.016

162.713

119.258

55.780

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_108057_2D_bgbmin.cif
# energy = 0.481977
#FD = 33.07 T-atoms/1000 Angstroms^3

_cell_length_a           6.5579
_cell_length_b           9.5507
_cell_length_c           8.0161
_cell_angle_alpha        162.7134
_cell_angle_beta         119.2585
_cell_angle_gamma        55.7801
_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 0.17703 0.65331 0.00547
O O_11_1 0.23382 0.20467 0.67104
O O_12_1 0.34074 0.36383 0.57749
O O_12_2 0.12053 0.21292 0.00541
Si Si2 0.24977 0.51527 0.51978
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.481977

_iza_sc_FrameworkDensity = 33.067701

_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 0.177032 0.653306 0.005465
EDGE 1 0.177032 1.653306 1.005465
EDGE 1 0.249767 0.515274 -0.480216
EDGE 1 -0.249767 0.484726 -0.519784
EDGE 1 0.177032 -0.346694 -0.994535
ATOM 2 4 0.249767 0.515274 0.519784
EDGE 2 -0.249767 1.484726 1.480216
EDGE 2 0.750233 0.484726 0.480216
EDGE 2 0.177032 0.653306 1.005465
EDGE 2 -0.177032 0.346694 -0.005465

#MMJT_TO_anneal_parms 21 6.557872105 9.550692516 8.016065288 2.839883726 2.081454137 0.973545858 0.177031995 0.653306109 0.005465145 0.249766694 0.515273649 0.519783677 0.233822932 0.204667173 0.671035161 0.340741691 0.363826491 0.577485730 0.120531938 0.212923588 0.005414515 0.481977199
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 2 1
# 0 12 1
# 1 17 1
# 1 22 1

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2L_2_108057

CIF file

CGD file