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191L_3_1226

Structure Data

Name

191L_3_1226

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.36

FD (T/1000 Å³)

2.434

UC volume (Å³)

12323.085

avg. TD₁₀

290

Lattice Parameters

15.265

61.063

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 24 29 39 46 48 58 59 68 79 78 82
VS T1	3.9.4.6.4.6
CS T2	1 4 8 12 14 22 31 36 45 50 52 58 72 72 78 88
VS T2	3.3.6.6.6.6
CS T3	1 4 9 14 20 24 33 39 45 51 56 62 71 73 79 87
VS T3	4.6.4.6.4.12

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_191L_3_1226_2D_bgbmin.cif
# energy = 0.364840
#FD = 2.43 T-atoms/1000 Angstroms^3

_cell_length_a           15.2653
_cell_length_b           15.2653
_cell_length_c           61.0630
_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 0.54946 0.27473 0.50000
O O_11_1 0.60894 0.21787 0.50000
O O_12_1 0.48926 0.24463 0.47804
Si Si2 0.38123 0.19061 0.47547
O O_22_1 0.33027 0.16513 0.50000
O O_23_1 0.37837 0.09413 0.46318
Si Si3 0.39048 0.00000 0.47296
O O_33_1 0.50000 0.00000 0.46622
O O_33_2 0.38296 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.364840

_iza_sc_FrameworkDensity = 2.434441

_iza_sc_avgTD10 = 289.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 14 22 31 36 45 50 52 58 72 72 78 88 
1 4 8 14 18 24 29 39 46 48 58 59 68 79 78 82 
1 4 9 14 20 24 33 39 45 51 56 62 71 73 79 87

loop_
_iza_sc_VertexSymbols
3.3.6.6.6.6
3.9.4.6.4.6
4.6.4.6.4.12

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.549456 0.274728 0.500000
EDGE 1 0.725272 0.274728 0.500000
EDGE 1 0.381228 0.190614 0.475473
EDGE 1 0.725272 0.450544 0.500000
EDGE 1 0.381228 0.190614 0.524527
ATOM 2 4 0.381228 0.190614 0.475473
EDGE 2 0.381228 0.190614 0.524527
EDGE 2 0.390485 0.000000 0.472956
EDGE 2 0.549456 0.274728 0.500000
EDGE 2 0.390485 0.390485 0.472956
ATOM 3 4 0.390485 0.000000 0.472956
EDGE 3 0.609515 0.000000 0.472956
EDGE 3 0.390485 0.000000 0.527044
EDGE 3 0.381228 0.190614 0.475473
EDGE 3 0.190614 -0.190614 0.475473

#MMJT_TO_anneal_parms 16 15.265341036 61.063031649 0.274727883 0.190613918 0.475473092 0.390484791 0.472955620 0.217873885 0.244631325 0.478044091 0.165133183 0.378372276 0.094127334 0.463175204 0.466215148 0.382964394 0.364839758
# Graph Descriptor
# 191
# 3
# 9 19 20 
# 6
# 0 2 0
# 0 0 1
# 1 24 1
# 1 0 2
# 2 6 2
# 2 12 2

Viewer

191L_3_1226

CIF file

CGD file