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11L_2_58625

Structure Data

Name

11L_2_58625

Type Code

cqc

Spacegroup

P 21/m

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

17.966

UC volume (Å³)

445.283

avg. TD₁₀

218

Lattice Parameters

5.032

11.720

7.803

90.000

104.628

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65
VS T2	3.4.3.6.0.0

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_11L_2_58625_2D_bgbmin.cif
# energy = 0.593485
#FD = 17.97 T-atoms/1000 Angstroms^3

_cell_length_a           5.0324
_cell_length_b           11.7198
_cell_length_c           7.8028
_cell_angle_alpha        90.0000
_cell_angle_beta         104.6278
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09052 0.00478 0.32930
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 0.22387 0.12604 0.40847
O O_12_2 0.77024 -0.02920 0.24644
O O_12_3 0.30859 -0.09654 0.32823
Si Si2 0.36646 0.12313 0.63654
O O_22_1 0.33431 0.25000 0.71236

_iza_sc_Energy_eV_TO2 = 0.593485

_iza_sc_FrameworkDensity = 17.965967

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65 
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.090522 0.004782 0.329304
EDGE 1 -0.090522 -0.004782 0.670696
EDGE 1 0.366460 0.123127 0.636535
EDGE 1 -0.366460 -0.123127 0.363465
EDGE 1 0.633540 -0.123127 0.363465
ATOM 2 4 0.366460 0.123127 0.636535
EDGE 2 0.366460 0.376873 0.636535
EDGE 2 0.090522 0.004782 0.329304
EDGE 2 -0.090522 -0.004782 0.670696
EDGE 2 0.909478 -0.004782 0.670696

#MMJT_TO_anneal_parms 21 5.032444023 11.719765282 7.802821740 1.826100251 0.090522459 0.004782202 0.329304277 0.366460341 0.123126762 0.636535241 0.223866098 0.126038076 0.408471477 0.770236135 -0.029198751 0.246441319 0.308585116 -0.096539748 0.328232648 0.334306495 0.712356589 0.593484977
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 10 1
# 0 13 1
# 1 18 1

Viewer

11L_2_58625

CIF file

CGD file