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2L_2_109137

Structure Data

Name

2L_2_109137

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

33.256

UC volume (Å³)

120.281

avg. TD₁₀

382

Lattice Parameters

8.367

12.525

10.292

170.452

137.532

44.181

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_109137_2D_bgbmin.cif
# energy = 0.755618
#FD = 33.26 T-atoms/1000 Angstroms^3

_cell_length_a           8.3668
_cell_length_b           12.5253
_cell_length_c           10.2922
_cell_angle_alpha        170.4523
_cell_angle_beta         137.5318
_cell_angle_gamma        44.1809
_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 0.15967 0.69361 0.49432
O O_11_1 0.20569 -0.08479 0.63397
O O_12_1 0.32920 0.25516 1.35755
O O_12_2 0.11275 1.08588 0.39777
Si Si2 0.25435 0.47116 0.71793
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.755618

_iza_sc_FrameworkDensity = 33.255585

_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 0.159672 0.693612 0.494316
EDGE 1 0.159672 1.693612 1.494316
EDGE 1 0.254345 1.471165 1.717932
EDGE 1 -0.254345 1.528835 1.282068
EDGE 1 0.159672 -0.306388 -0.505684
ATOM 2 4 0.254345 0.471165 0.717932
EDGE 2 -0.254345 -0.471165 -0.717932
EDGE 2 0.745655 0.528835 1.282068
EDGE 2 0.159672 -0.306388 -0.505684
EDGE 2 -0.159672 1.306388 1.505684

#MMJT_TO_anneal_parms 21 8.366770586 12.525269152 10.292203645 2.974954161 2.400382892 0.771102246 0.159671515 0.693611635 0.494315693 0.254345140 0.471164920 0.717932395 0.205688604 -0.084794209 0.633968930 0.329200846 0.255160195 1.357550410 0.112745744 1.085884793 0.397772226 0.755618120
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 4 1
# 0 17 1
# 1 9 1
# 1 23 1

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2L_2_109137

CIF file

CGD file