Viewer

191L_3_817

Structure Data

Name

191L_3_817

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

2.264

UC volume (Å³)

21196.921

avg. TD₁₀

Lattice Parameters

66.782

5.488

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_817_1D_bgbmin.cif
# energy = 0.084620
#FD = 2.26 T-atoms/1000 Angstroms^3

_cell_length_a           66.7821
_cell_length_b           66.7821
_cell_length_c           5.4881
_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 0.57182 0.21085 0.25000
O O_11_1 0.55845 0.21085 0.00000
O O_11_2 0.55844 0.21085 0.50000
O O_12_1 0.57433 0.18820 0.25000
O O_13_1 0.59699 0.23351 0.25001
Si Si2 0.58605 0.17210 0.25000
O O_22_1 0.57833 0.15665 0.00000
O O_22_2 0.57833 0.15665 0.50000
Si Si3 0.62480 0.24961 0.25001
O O_33_1 0.63253 0.26505 0.00000
O O_33_2 0.63253 0.26505 0.50000

_iza_sc_Energy_eV_TO2 = 0.084620

_iza_sc_FrameworkDensity = 2.264472

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.571824 0.210853 0.250005
EDGE 1 0.571824 0.210853 -0.250005
EDGE 1 0.571824 0.210853 0.749995
EDGE 1 0.586050 0.172100 0.250000
EDGE 1 0.624803 0.249606 0.250011
ATOM 2 4 0.586050 0.172100 0.250000
EDGE 2 0.586050 0.172100 -0.250000
EDGE 2 0.586050 0.172100 0.750000
EDGE 2 0.571824 0.210853 0.250005
EDGE 2 0.639029 0.210853 0.250005
ATOM 3 4 0.624803 0.249606 0.250011
EDGE 3 0.624803 0.249606 -0.250011
EDGE 3 0.624803 0.249606 0.749989
EDGE 3 0.571824 0.210853 0.250005
EDGE 3 0.639029 0.210853 0.250005

#MMJT_TO_anneal_parms 23 66.782125185 5.488114739 0.571823896 0.210853029 0.250004980 0.172099982 0.250000123 0.249605969 0.250011126 0.558445689 0.210854468 0.558444339 0.210850936 0.574332418 0.188196851 0.249998652 0.596989041 0.233509099 0.250010776 0.156652246 0.156651759 0.265053299 0.265054783 0.084620206
# Graph Descriptor
# 191
# 3
# 0 18 18 
# 8
# 0 33 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 21 1
# 1 22 1
# 2 21 2
# 2 22 2

Viewer

191L_3_817

CIF file

CGD file