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11L_2_53318

Structure Data

Name

11L_2_53318

Type Code

cqe

Spacegroup

P 21/m

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

9.179

UC volume (Å³)

871.563

avg. TD₁₀

216

Lattice Parameters

5.033

25.599

7.141

90.000

108.688

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 15 18 26 26 29 39 37 40 52 48 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_53318_2D_bgbmin.cif
# energy = 0.641390
#FD = 9.18 T-atoms/1000 Angstroms^3

_cell_length_a           5.0331
_cell_length_b           25.5992
_cell_length_c           7.1410
_cell_angle_alpha        90.0000
_cell_angle_beta         108.6877
_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 0.07192 0.00000 0.23730
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.19840 0.05811 0.35624
O O_12_2 0.78637 -0.01580 0.28105
O O_12_3 0.28478 -0.05220 0.30437
Si Si2 0.38100 0.04397 0.58739
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.641390

_iza_sc_FrameworkDensity = 9.179039

_iza_sc_avgTD10 = 215.000

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

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.071919 0.000003 0.237300
EDGE 1 -0.071919 -0.000003 -0.237300
EDGE 1 0.380995 0.043974 0.587388
EDGE 1 -0.380995 -0.043974 0.412612
EDGE 1 0.619005 -0.043974 0.412612
ATOM 2 4 0.380995 0.043974 0.587388
EDGE 2 0.619005 -0.043974 0.412612
EDGE 2 0.071919 0.000003 0.237300
EDGE 2 -0.071919 -0.000003 0.762700
EDGE 2 0.928081 -0.000003 0.762700

#MMJT_TO_anneal_parms 19 5.033066264 25.599187022 7.140951614 1.896958925 0.071918713 0.000003342 0.237300179 0.380995084 0.043973533 0.587387557 0.198398949 0.058108899 0.356240096 0.786370980 -0.015800640 0.281050706 0.284776554 -0.052196619 0.304373638 0.641389874
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 10 1
# 0 13 1
# 1 13 1

Viewer

11L_2_53318

CIF file

CGD file