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10L_2_6556

Structure Data

Name

10L_2_6556

Type Code

cqe

Spacegroup

P 2/m

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

6.793

UC volume (Å³)

1177.645

avg. TD₁₀

216

Lattice Parameters

7.111

37.990

6.194

90.000

135.267

90.000

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_10L_2_6556_2D_bgbmin.cif
# energy = 0.399441
#FD = 6.79 T-atoms/1000 Angstroms^3

_cell_length_a           7.1108
_cell_length_b           37.9902
_cell_length_c           6.1940
_cell_angle_alpha        90.0000
_cell_angle_beta         135.2668
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11767 0.24760 0.39875
O O_11_1 0.00000 0.22244 0.50000
O O_12_1 0.24014 0.23096 0.27357
O O_12_2 0.09514 0.27880 -0.14724
O O_12_3 0.39411 0.26080 0.72118
Si Si2 0.34735 0.26705 0.21555
O O_22_1 0.50000 0.29548 0.50000

_iza_sc_Energy_eV_TO2 = 0.399441

_iza_sc_FrameworkDensity = 6.793240

_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 0.117674 0.247596 0.398755
EDGE 1 -0.117674 0.247596 0.601245
EDGE 1 0.347354 0.267050 0.215554
EDGE 1 -0.347354 0.267050 -0.215554
EDGE 1 0.652646 0.267050 0.784446
ATOM 2 4 0.347354 0.267050 0.215554
EDGE 2 0.652646 0.267050 0.784446
EDGE 2 0.117674 0.247596 0.398755
EDGE 2 -0.117674 0.247596 -0.398755
EDGE 2 0.882326 0.247596 0.601245

#MMJT_TO_anneal_parms 21 7.110799412 37.990214578 6.193972629 2.360850314 0.117673746 0.247595587 0.398754695 0.347353819 0.267050473 0.215554318 0.222442457 0.240142037 0.230960352 0.273565303 0.095140049 0.278801718 -0.147244899 0.394114905 0.260798230 0.721176128 0.295484502 0.399441356
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 4 0
# 0 0 1
# 0 3 1
# 0 7 1
# 1 7 1

Viewer

10L_2_6556

CIF file

CGD file