Viewer

10L_2_5978

Structure Data

Name

10L_2_5978

Type Code

cqe

Spacegroup

P 2/m

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

7.607

UC volume (Å³)

1051.729

avg. TD₁₀

216

Lattice Parameters

6.170

33.655

5.198

90.000

77.041

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_10L_2_5978_2D_bgbmin.cif
# energy = 0.430413
#FD = 7.61 T-atoms/1000 Angstroms^3

_cell_length_a           6.1695
_cell_length_b           33.6548
_cell_length_c           5.1977
_cell_angle_alpha        90.0000
_cell_angle_beta         77.0411
_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 0.13615 0.24090 0.14878
O O_11_1 0.00000 0.20910 1.00000
O O_12_1 0.25009 0.22629 0.40028
O O_12_2 0.32970 0.24878 0.89030
O O_12_3 0.03166 0.27941 0.74028
Si Si2 0.28337 0.26295 0.61504
O O_22_1 0.50000 0.29226 0.50000

_iza_sc_Energy_eV_TO2 = 0.430413

_iza_sc_FrameworkDensity = 7.606531

_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 0.136147 0.240904 0.148775
EDGE 1 -0.136147 0.240904 -0.148775
EDGE 1 0.283371 0.262947 0.615040
EDGE 1 0.283371 0.262947 -0.384960
EDGE 1 -0.283371 0.262947 0.384960
ATOM 2 4 0.283371 0.262947 0.615040
EDGE 2 0.716629 0.262947 0.384960
EDGE 2 0.136147 0.240904 0.148775
EDGE 2 0.136147 0.240904 1.148775
EDGE 2 -0.136147 0.240904 0.851225

#MMJT_TO_anneal_parms 21 6.169527247 33.654783766 5.197672708 1.344620761 0.136147061 0.240904027 0.148775337 0.283370604 0.262947101 0.615039558 0.209097830 0.250094635 0.226292537 0.400280819 0.329700194 0.248781374 0.890300972 0.031664049 0.279408724 0.740284666 0.292262708 0.430412602
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 2 1
# 0 4 1
# 1 7 1

Viewer

10L_2_5978

CIF file

CGD file