Viewer

191L_3_1078

Structure Data

Name

191L_3_1078

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

2.003

UC volume (Å³)

13980.919

avg. TD₁₀

Lattice Parameters

31.810

15.954

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 4 4 6 6 6 4 2 4 6 6 6 4 2
VS T1	3.0.4.4.4.4
CS T2	1 4 4 6 6 4 6 4 4 6 4 4 6 4 4 6
VS T2	3.4.3.4.3.0
CS T3	1 4 6 6 6 4 2 4 6 6 6 4 2 4 6 6
VS T3	3.0.3.0.3.0

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_191L_3_1078_1D_bgbmin.cif
# energy = 0.465820
#FD = 2.00 T-atoms/1000 Angstroms^3

_cell_length_a           31.8101
_cell_length_b           31.8101
_cell_length_c           15.9542
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.66667 0.33333 0.10126
O O_11_1 0.66667 0.33333 0.00000
O O_12_1 0.63841 0.27682 0.13728
Si Si2 0.63793 0.27586 0.24244
O O_22_1 0.61169 0.30585 0.25721
O O_23_1 0.61711 0.23422 0.31840
Si Si3 0.63486 0.26971 0.41229
O O_33_1 0.61182 0.30591 0.41717
O O_33_2 0.61891 0.23782 0.50000

_iza_sc_Energy_eV_TO2 = 0.465820

_iza_sc_FrameworkDensity = 2.002723

_iza_sc_avgTD10 = 48.429

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 4 2 4 6 6 6 4 2 4 6 6 
1 4 4 6 6 4 6 4 4 6 4 4 6 4 4 6 
1 4 6 4 4 6 6 6 4 2 4 6 6 6 4 2

loop_
_iza_sc_VertexSymbols
3.0.3.0.3.0
3.4.3.4.3.0
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.666667 0.333333 0.101262
EDGE 1 0.666667 0.333333 -0.101262
EDGE 1 0.637930 0.275860 0.242436
EDGE 1 0.724140 0.362070 0.242436
EDGE 1 0.637930 0.362070 0.242436
ATOM 2 4 0.637930 0.275860 0.242436
EDGE 2 0.724140 0.362070 0.242436
EDGE 2 0.634856 0.269713 0.412295
EDGE 2 0.666667 0.333333 0.101262
EDGE 2 0.637930 0.362070 0.242436
ATOM 3 4 0.634856 0.269713 0.412295
EDGE 3 0.730287 0.365144 0.412295
EDGE 3 0.634856 0.269713 0.587705
EDGE 3 0.637930 0.275860 0.242436
EDGE 3 0.634856 0.365144 0.412295

#MMJT_TO_anneal_parms 16 31.810138186 15.954214862 0.101262347 0.275860005 0.242436280 0.269712905 0.412294621 0.276824487 0.137279493 0.305846623 0.257206340 0.234224881 0.318396114 0.305911702 0.417171189 0.237817016 0.465819894
# Graph Descriptor
# 191
# 3
# 2 18 18 
# 6
# 0 17 0
# 0 0 1
# 1 2 1
# 1 0 2
# 2 2 2
# 2 22 2

Viewer

191L_3_1078

CIF file

CGD file