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2L_2_107673

Structure Data

Name

2L_2_107673

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

33.180

UC volume (Å³)

120.555

avg. TD₁₀

382

Lattice Parameters

15.343

9.893

8.138

164.011

21.242

156.469

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_107673_2D_bgbmin.cif
# energy = 0.586334
#FD = 33.18 T-atoms/1000 Angstroms^3

_cell_length_a           15.3426
_cell_length_b           9.8934
_cell_length_c           8.1376
_cell_angle_alpha        164.0108
_cell_angle_beta         21.2418
_cell_angle_gamma        156.4687
_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 0.15623 0.45554 0.00159
O O_11_1 0.20972 0.10304 0.65754
O O_12_1 0.32741 0.31058 0.38509
O O_12_2 0.12358 0.81244 -0.13430
Si Si2 0.25151 0.30597 0.32060
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.586334

_iza_sc_FrameworkDensity = 33.180109

_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 0.156231 0.455539 0.001587
EDGE 1 0.156231 1.455539 1.001587
EDGE 1 0.251510 0.305971 -0.679403
EDGE 1 -0.251510 -0.305971 -0.320597
EDGE 1 0.156231 -0.544461 -0.998413
ATOM 2 4 0.251510 0.305971 0.320597
EDGE 2 -0.251510 0.694029 1.679403
EDGE 2 0.748490 0.694029 -0.320597
EDGE 2 0.156231 0.455539 1.001587
EDGE 2 -0.156231 -0.455539 -0.001587

#MMJT_TO_anneal_parms 21 15.342556637 9.893425670 8.137553859 2.862528652 0.370739204 2.730894752 0.156231429 0.455538812 0.001587336 0.251510034 0.305971048 0.320596873 0.209720127 0.103039577 0.657544213 0.327411694 0.310577545 0.385085564 0.123575294 0.812437939 -0.134296510 0.586334256
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 2 1
# 0 9 1
# 1 14 1
# 1 21 1

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2L_2_107673

CIF file

CGD file