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174L_3_19202

Structure Data

Name

174L_3_19202

Type Code

baz

Spacegroup

174

P -6

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

29.655

UC volume (Å³)

404.655

avg. TD₁₀

644

Lattice Parameters

8.820

6.006

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340
VS T1	3.3.8.8.8.8
CS T2	1 4 8 16 28 36 60 76 100 154 156 180 270 270 300 426
VS T2	3.3.8_{2}.8_{2}.18_{20}.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_174L_3_19202_2D_bgbmin.cif
# energy = 0.773465
#FD = 29.65 T-atoms/1000 Angstroms^3

_cell_length_a           8.8201
_cell_length_b           8.8201
_cell_length_c           6.0063
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6'
_symmetry_Int_Tables_number 174

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13862 0.27507 0.25079
O O_11_1 0.05632 0.18380 0.00000
O O_11_2 0.13062 0.18259 0.50000
O O_12_1 0.34666 0.38129 0.18470
O O_13_1 0.34301 -0.03494 0.31860
Si Si2 0.47669 0.36634 0.00000
O O_22_1 0.48868 0.18422 0.00000
Si Si3 0.47424 0.11107 0.50000
O O_33_1 0.69281 0.18106 0.50000

_iza_sc_Energy_eV_TO2 = 0.773465

_iza_sc_FrameworkDensity = 29.654829

_iza_sc_avgTD10 = 643.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 28 36 60 76 100 154 156 180 270 270 300 426 
1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340 
1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340

loop_
_iza_sc_VertexSymbols
3.3.8_{2}.8_{2}.18_{20}.0
3.3.8.8.8.8
3.3.8.8.8.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.138621 0.275070 0.250792
EDGE 1 0.138621 0.275070 -0.250792
EDGE 1 0.138621 0.275070 0.749208
EDGE 1 0.476694 0.366336 0.000000
EDGE 1 -0.111069 0.363175 0.500000
ATOM 2 4 0.476694 0.366336 0.000000
EDGE 2 0.633664 0.110358 0.000000
EDGE 2 0.138621 0.275070 0.250792
EDGE 2 0.889642 0.523306 0.000000
EDGE 2 0.138621 0.275070 -0.250792
ATOM 3 4 0.474244 0.111069 0.500000
EDGE 3 0.888931 0.363175 0.500000
EDGE 3 0.136449 -0.138621 0.250792
EDGE 3 0.636825 0.525756 0.500000
EDGE 3 0.136449 -0.138621 0.749208

#MMJT_TO_anneal_parms 23 8.820090577 6.006328751 0.138621101 0.275070400 0.250791550 0.476693748 0.366335974 0.474243811 0.111069180 0.056315365 0.183803725 0.130615044 0.182591088 0.346661999 0.381285185 0.184701903 0.343010319 -0.034936871 0.318599143 0.488682309 0.184218008 0.692813373 0.181062555 0.773464702
# Graph Descriptor
# 174
# 3
# 0 4 5 
# 6
# 0 7 0
# 0 8 0
# 0 0 1
# 0 1 2
# 1 2 1
# 2 2 2

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 174L_3_19202_2D_Tmin
  GROUP P-6
  CELL 8.8201 8.8201 6.0063 90.0000 90.0000 120.0000

ATOM 1 4 0.138621 0.275070 0.250792
  EDGE 1 0.138621 0.275070 -0.250792
  EDGE 1 0.138621 0.275070 0.749208
  EDGE 1 0.476694 0.366336 0.000000
  EDGE 1 -0.111069 0.363175 0.500000

ATOM 2 4 0.476694 0.366336 0.000000
  EDGE 2 0.633664 0.110358 0.000000
  EDGE 2 0.138621 0.275070 0.250792
  EDGE 2 0.889642 0.523306 0.000000
  EDGE 2 0.138621 0.275070 -0.250792

ATOM 3 4 0.474244 0.111069 0.500000
  EDGE 3 0.888931 0.363175 0.500000
  EDGE 3 0.136449 -0.138621 0.250792
  EDGE 3 0.636825 0.525756 0.500000
  EDGE 3 0.136449 -0.138621 0.749208

END
# Coordination sequences
# 1: 1 4 8 16 28 36 60 76 100 154 156 180 270 270 300 426 
# 2: 1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340 
# 3: 1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340 
# Vertex symbols
# 1: 3.3.8_{2}.8_{2}.18_{20}.0
# 2: 3.3.8.8.8.8
# 3: 3.3.8.8.8.8