Viewer

189L_3_2184

Structure Data

Name

189L_3_2184

Type Code

krq

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

9.860

UC volume (Å³)

3651.156

avg. TD₁₀

235

Lattice Parameters

12.231

28.182

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 25 30 34 39 43 47 53 56 60 65
VS T1	3.4.4.6.0.0
CS T2	1 4 8 13 18 22 26 29 34 40 44 48 50 55 62 66
VS T2	3.6.4.4.0.0

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_189L_3_2184_2D_bgbmin.cif
# energy = 0.260611
#FD = 9.86 T-atoms/1000 Angstroms^3

_cell_length_a           12.2311
_cell_length_b           12.2311
_cell_length_c           28.1818
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28233 0.13587 0.25685
O O_11_1 0.17414 0.17414 0.24688
O O_11_2 0.24799 0.00000 0.23127
O O_12_1 0.42476 0.25878 0.24915
O O_13_1 0.29379 0.11802 0.31126
Si Si2 0.48106 0.34461 0.30049
O O_22_1 0.37498 0.37498 0.31866
O O_23_1 0.50265 0.26703 0.34737
O O_23_2 0.60676 0.48037 0.28954
Si Si3 0.42271 0.12323 0.32981
O O_33_1 0.38235 0.00000 0.36514

_iza_sc_Energy_eV_TO2 = 0.260611

_iza_sc_FrameworkDensity = 9.859897

_iza_sc_avgTD10 = 234.333

loop_
_iza_sc_CoordinationSequence
1 4 8 13 18 22 26 29 34 40 44 48 50 55 62 66 
1 4 8 12 16 20 25 30 34 39 43 47 53 56 60 65 
1 4 8 12 16 20 25 30 34 39 43 47 53 56 60 65

loop_
_iza_sc_VertexSymbols
3.6.4.4.0.0
3.4.4.6.0.0
3.4.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.282333 0.135870 0.256851
EDGE 1 0.135870 0.282333 0.256851
EDGE 1 0.146463 -0.135870 0.256851
EDGE 1 0.481056 0.344610 0.300489
EDGE 1 0.422708 0.123233 0.329813
ATOM 2 4 0.481056 0.344610 0.300489
EDGE 2 0.344610 0.481056 0.300489
EDGE 2 0.422708 0.123233 0.329813
EDGE 2 0.700524 0.577292 0.329813
EDGE 2 0.282333 0.135870 0.256851
ATOM 3 4 0.422708 0.123233 0.329813
EDGE 3 0.299476 -0.123233 0.329813
EDGE 3 0.282333 0.135870 0.256851
EDGE 3 0.481056 0.344610 0.300489
EDGE 3 0.655390 0.136446 0.300489

#MMJT_TO_anneal_parms 31 12.231103154 28.181768904 0.282332901 0.135869748 0.256850602 0.481056158 0.344609946 0.300488823 0.422708499 0.123232761 0.329813087 0.174136583 0.246882275 0.247994693 0.231273324 0.424762130 0.258782259 0.249150852 0.293789759 0.118017003 0.311261284 0.374981650 0.318656994 0.502652076 0.267026900 0.347369299 0.606759231 0.480374406 0.289544956 0.382351124 0.365144601 0.260610588
# Graph Descriptor
# 189
# 3
# 0 0 0 
# 8
# 0 25 0
# 0 26 0
# 0 0 1
# 0 0 2
# 1 25 1
# 1 0 2
# 1 4 2
# 2 26 2

Viewer

189L_3_2184

CIF file

CGD file