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2L_2_106742

Structure Data

Name

2L_2_106742

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.51

FD (T/1000 Å³)

32.820

UC volume (Å³)

121.879

avg. TD₁₀

382

Lattice Parameters

14.127

8.161

7.637

158.133

154.568

23.327

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_106742_2D_bgbmin.cif
# energy = 0.507143
#FD = 32.82 T-atoms/1000 Angstroms^3

_cell_length_a           14.1274
_cell_length_b           8.1606
_cell_length_c           7.6373
_cell_angle_alpha        158.1330
_cell_angle_beta         154.5682
_cell_angle_gamma        23.3274
_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 0.20128 0.31730 0.36915
O O_11_1 0.25457 -0.23183 0.81318
O O_12_1 0.34806 0.17974 0.66860
O O_12_2 0.10710 0.39923 -0.17291
Si Si2 0.24682 0.51805 0.01524
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 = 0.507143

_iza_sc_FrameworkDensity = 32.819753

_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 0.201276 0.317298 0.369145
EDGE 1 0.201276 1.317298 1.369145
EDGE 1 0.246819 0.518055 1.015239
EDGE 1 -0.246819 0.481945 -0.015239
EDGE 1 0.201276 -0.682702 -0.630855
ATOM 2 4 0.246819 0.518055 0.015239
EDGE 2 -0.246819 1.481945 -0.015239
EDGE 2 0.753181 0.481945 0.984761
EDGE 2 0.201276 0.317298 -0.630855
EDGE 2 -0.201276 0.682702 -0.369145

#MMJT_TO_anneal_parms 21 14.127377675 8.160621887 7.637251841 2.759941261 2.697724290 0.407139439 0.201275948 0.317298061 0.369145481 0.246819245 0.518054949 0.015238698 0.254574927 -0.231827146 0.813183406 0.348062717 0.179744899 0.668603559 0.107102923 0.399227902 -0.172907007 0.507142651
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 1 1
# 0 12 1
# 1 15 1
# 1 22 1

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2L_2_106742

CIF file

CGD file