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2L_2_417082

Structure Data

Name

2L_2_417082

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

19.838

UC volume (Å³)

201.637

avg. TD₁₀

216

Lattice Parameters

18.516

6.588

7.764

40.254

24.518

30.974

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_417082_2D_bgbmin.cif
# energy = 0.626183
#FD = 19.84 T-atoms/1000 Angstroms^3

_cell_length_a           18.5159
_cell_length_b           6.5877
_cell_length_c           7.7645
_cell_angle_alpha        40.2544
_cell_angle_beta         24.5184
_cell_angle_gamma        30.9739
_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 0.00039 0.00117 0.19414
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.24151 -0.41763 0.90996
O O_12_2 0.18567 1.03523 0.31096
O O_12_3 0.08637 0.54627 0.94338
Si Si2 0.25096 0.29933 0.91552
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.626183

_iza_sc_FrameworkDensity = 19.837856

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000386 0.001167 0.194137
EDGE 1 -0.000386 -0.001167 -0.194137
EDGE 1 0.250956 -0.700670 -0.084481
EDGE 1 -0.250956 -0.299330 1.084481
EDGE 1 -0.250956 0.700670 0.084481
ATOM 2 4 0.250956 0.299330 0.915519
EDGE 2 0.749044 -0.299330 0.084481
EDGE 2 0.000386 1.001167 1.194137
EDGE 2 -0.000386 -0.001167 1.805863
EDGE 2 -0.000386 0.998833 0.805863

#MMJT_TO_anneal_parms 21 18.515905038 6.587660200 7.764451879 0.702571856 0.427926510 0.540597406 0.000386048 0.001166738 0.194136653 0.250955856 0.299329667 0.915518833 0.241511383 -0.417625274 0.909959389 0.185670738 1.035226229 0.310962144 0.086371804 0.546271328 0.943379080 0.626183249
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 8 1
# 0 11 1
# 0 13 1
# 1 19 1

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2L_2_417082

CIF file

CGD file