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2L_2_109056

Structure Data

Name

2L_2_109056

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

32.124

UC volume (Å³)

124.515

avg. TD₁₀

382

Lattice Parameters

17.126

8.400

6.529

161.467

26.674

142.601

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_109056_2D_bgbmin.cif
# energy = 0.475964
#FD = 32.12 T-atoms/1000 Angstroms^3

_cell_length_a           17.1260
_cell_length_b           8.4005
_cell_length_c           6.5291
_cell_angle_alpha        161.4669
_cell_angle_beta         26.6740
_cell_angle_gamma        142.6015
_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 0.33940 0.64432 0.27079
O O_11_1 0.44994 0.03197 0.37751
O O_12_1 0.20427 -0.43079 0.31396
O O_12_2 -0.20642 0.01487 -0.18362
Si Si2 0.00061 0.01130 0.26167
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.475964

_iza_sc_FrameworkDensity = 32.124384

_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 0.339399 0.644318 0.270788
EDGE 1 0.339399 1.644318 1.270788
EDGE 1 0.000607 1.011301 1.261675
EDGE 1 -0.000607 0.988699 1.738325
EDGE 1 0.339399 -0.355682 -0.729212
ATOM 2 4 0.000607 0.011301 0.261675
EDGE 2 -0.000607 -0.011301 -0.261675
EDGE 2 -0.000607 0.988699 1.738325
EDGE 2 0.339399 -0.355682 -0.729212
EDGE 2 -0.339399 0.355682 1.729212

#MMJT_TO_anneal_parms 21 17.126013911 8.400515317 6.529109045 2.818128227 0.465549296 2.488866490 0.339398775 0.644318255 0.270787750 0.000607047 0.011301211 0.261674687 0.449940878 0.031972319 0.377510136 0.204272354 -0.430791085 0.313963329 -0.206416785 0.014870618 -0.183618722 0.475963758
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 4 1
# 0 14 1
# 1 9 1
# 1 14 1

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2L_2_109056

CIF file

CGD file