Viewer

14L_2_54688

Structure Data

Name

14L_2_54688

Type Code

n/a

Spacegroup

P 21/c

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

32.836

UC volume (Å³)

243.631

avg. TD₁₀

382

Lattice Parameters

6.540

13.972

5.750

90.000

152.372

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.4.4.0.6_{2}.6_{2}
CS T2	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.8_{8}.4.8_{12}.4.8_{12}

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_14L_2_54688_2D_bgbmin.cif
# energy = 0.480699
#FD = 32.84 T-atoms/1000 Angstroms^3

_cell_length_a           6.5397
_cell_length_b           13.9718
_cell_length_c           5.7498
_cell_angle_alpha        90.0000
_cell_angle_beta         152.3716
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00099 0.17406 0.99994
O O_11_1 0.50119 0.23107 1.49971
O O_12_1 0.00696 0.10536 0.77451
O O_12_2 0.98772 0.10513 1.21926
Si Si2 0.25310 0.00061 0.00388
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.480699

_iza_sc_FrameworkDensity = 32.836298

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000995 0.174059 0.999941
EDGE 1 1.000995 0.174059 1.999941
EDGE 1 0.253104 0.000606 1.003878
EDGE 1 -0.253104 -0.000606 0.996122
EDGE 1 -0.999005 0.174059 -0.000059
ATOM 2 4 0.253104 0.000606 0.003878
EDGE 2 0.746896 -0.000606 -0.003878
EDGE 2 0.746896 -0.000606 0.996122
EDGE 2 0.000995 0.174059 -0.000059
EDGE 2 -0.000995 -0.174059 0.000059

#MMJT_TO_anneal_parms 19 6.539675226 13.971835928 5.749844135 2.659386157 0.000994917 0.174059180 0.999941037 0.253104492 0.000605684 0.003877675 0.501187600 0.231073615 1.499714159 0.006960699 0.105360860 0.774510810 0.987715934 0.105132377 1.219256612 0.480698864
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 4 0
# 0 1 1
# 0 10 1
# 1 12 1
# 1 13 1

Viewer

14L_2_54688

CIF file

CGD file