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174L_3_19248

Structure Data

Name

174L_3_19248

Type Code

baz

Spacegroup

174

P -6

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

26.869

UC volume (Å³)

446.615

avg. TD₁₀

644

Lattice Parameters

9.528

5.681

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 16 28 36 60 76 100 154 156 180 270 270 300 426
VS T1	3.3.8_{2}.8_{2}.18_{20}.0
CS T2	1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340
VS T2	3.3.8.8.8.8

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_19248_2D_bgbmin.cif
# energy = 0.756577
#FD = 26.87 T-atoms/1000 Angstroms^3

_cell_length_a           9.5278
_cell_length_b           9.5278
_cell_length_c           5.6809
_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 0.54973 0.09946 0.23761
O O_11_1 0.51944 0.17091 0.00000
O O_11_2 0.53365 0.16602 0.50000
O O_12_1 0.71413 0.06600 0.21153
O O_13_1 0.41656 -0.07710 0.25057
Si Si2 0.21823 0.17738 0.00000
O O_22_1 0.03315 0.17686 0.00000
Si Si3 0.42457 0.57542 0.50000
O O_33_1 0.24437 0.48457 0.50000

_iza_sc_Energy_eV_TO2 = 0.756577

_iza_sc_FrameworkDensity = 26.869039

_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 0.549726 0.099463 0.237615
EDGE 1 0.549726 0.099463 -0.237615
EDGE 1 0.549726 0.099463 0.762385
EDGE 1 0.822616 0.040847 0.000000
EDGE 1 0.424578 -0.150850 0.500000
ATOM 2 4 0.218231 0.177384 0.000000
EDGE 2 -0.177384 0.040847 0.000000
EDGE 2 0.549737 0.450274 0.237615
EDGE 2 -0.040847 -0.218231 0.000000
EDGE 2 0.549737 0.450274 -0.237615
ATOM 3 4 0.424572 0.575422 0.500000
EDGE 3 0.424578 0.849150 0.500000
EDGE 3 0.549737 0.450274 0.237615
EDGE 3 0.150850 0.575428 0.500000
EDGE 3 0.549737 0.450274 0.762385

#MMJT_TO_anneal_parms 23 9.527770758 5.680883472 0.549725657 0.099462656 0.237614607 0.218231363 0.177384442 0.424572238 0.575422248 0.519436090 0.170909380 0.533654287 0.166024783 0.714127632 0.065996910 0.211532694 0.416563476 -0.077097187 0.250569831 0.033150755 0.176858072 0.244371444 0.484574268 0.756577100
# Graph Descriptor
# 174
# 3
# 0 4 5 
# 6
# 0 7 0
# 0 8 0
# 0 2 1
# 0 2 2
# 1 1 1
# 2 3 2

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 174L_3_19248_2D_Tmin
  GROUP P-6
  CELL 9.5278 9.5278 5.6809 90.0000 90.0000 120.0000

ATOM 1 4 0.549726 0.099463 0.237615
  EDGE 1 0.549726 0.099463 -0.237615
  EDGE 1 0.549726 0.099463 0.762385
  EDGE 1 0.822616 0.040847 0.000000
  EDGE 1 0.424578 -0.150850 0.500000

ATOM 2 4 0.218231 0.177384 0.000000
  EDGE 2 -0.177384 0.040847 0.000000
  EDGE 2 0.549737 0.450274 0.237615
  EDGE 2 -0.040847 -0.218231 0.000000
  EDGE 2 0.549737 0.450274 -0.237615

ATOM 3 4 0.424572 0.575422 0.500000
  EDGE 3 0.424578 0.849150 0.500000
  EDGE 3 0.549737 0.450274 0.237615
  EDGE 3 0.150850 0.575428 0.500000
  EDGE 3 0.549737 0.450274 0.762385

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