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2L_2_57270

Structure Data

Name

2L_2_57270

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

32.901

UC volume (Å³)

121.574

avg. TD₁₀

565

Lattice Parameters

10.630

9.383

2.923

87.177

81.210

152.513

Topological Data

CS and VS

CS T1	1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170
VS T1	6.6.6.6_{2}.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_57270_2D_bgbmin.cif
# energy = 0.790025
#FD = 32.90 T-atoms/1000 Angstroms^3

_cell_length_a           10.6297
_cell_length_b           9.3832
_cell_length_c           2.9229
_cell_angle_alpha        87.1774
_cell_angle_beta         81.2105
_cell_angle_gamma        152.5128
_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 0.27875 0.10628 0.42848
O O_11_1 0.28023 0.19657 0.91200
O O_12_1 0.00246 1.27931 0.47716
O O_12_2 0.55329 0.27827 0.36941
Si Si2 0.23863 0.63699 0.52150
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.790025

_iza_sc_FrameworkDensity = 32.901426

_iza_sc_avgTD10 = 564.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170 
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.278749 0.106279 0.428485
EDGE 1 0.278749 0.106279 1.428485
EDGE 1 -0.238633 -0.636987 0.478499
EDGE 1 0.761367 0.363013 0.478499
EDGE 1 0.278749 0.106279 -0.571515
ATOM 2 4 0.238633 0.636987 0.521501
EDGE 2 -0.238633 0.363013 1.478499
EDGE 2 0.761367 1.363013 -0.521501
EDGE 2 -0.278749 -0.106279 0.571515
EDGE 2 0.721251 0.893721 0.571515

#MMJT_TO_anneal_parms 21 10.629706299 9.383182200 2.922935856 1.521532962 1.417391141 2.661851201 0.278749465 0.106278660 0.428484557 0.238632868 0.636986953 0.521500734 0.280225506 0.196567300 0.911996856 0.002459550 1.279305214 0.477157230 0.553292557 0.278266064 0.369405818 0.790024707
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 10 1
# 0 22 1
# 1 14 1
# 1 24 1

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2L_2_57270

CIF file

CGD file