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191L_4_6818

Structure Data

Name

191L_4_6818

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

2.327

UC volume (Å³)

30938.736

avg. TD₁₀

151

Lattice Parameters

32.595

33.626

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 10 12 12 13 17 22 26 29 31 33 34 41 45
VS T1	3.18_{4}.3.18_{4}.3.24
CS T2	1 4 8 9 8 10 16 22 24 24 25 29 34 40 43 41
VS T2	4.4.4.6.4.18_{4}
CS T3	1 4 6 8 10 14 15 16 19 27 30 28 32 35 38 42
VS T3	3.6.3.6.3.24
CS T4	1 4 5 10 9 14 12 20 21 28 25 28 34 36 41 40
VS T4	3.4.3.6.3.18_{4}

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_4_6818_2D_bgbmin.cif
# energy = 0.215534
#FD = 2.33 T-atoms/1000 Angstroms^3

_cell_length_a           32.5949
_cell_length_b           32.5949
_cell_length_c           33.6258
_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 0.48104 0.05277 0.45095
O O_11_1 0.48360 0.05157 0.50000
O O_11_2 0.53227 0.06454 0.43367
O O_11_3 0.44188 0.00000 0.43604
O O_12_1 0.46704 0.09280 0.43157
Si Si2 0.43006 0.10010 0.45886
O O_22_1 0.45533 0.10949 0.50000
O O_23_1 0.37799 0.05268 0.46170
O O_24_1 0.42364 0.14732 0.45911
Si Si3 0.34635 0.04964 0.50000
O O_33_1 0.29566 0.00000 0.50000
O O_34_1 0.34325 0.09883 0.50000
Si Si4 0.39592 0.14870 0.50000
O O_44_1 0.38889 0.19445 0.50000

_iza_sc_Energy_eV_TO2 = 0.215534

_iza_sc_FrameworkDensity = 2.327181

_iza_sc_avgTD10 = 150.333

loop_
_iza_sc_CoordinationSequence
1 4 8 9 8 10 16 22 24 24 25 29 34 40 43 41 
1 4 5 10 9 14 12 20 21 28 25 28 34 36 41 40 
1 4 6 8 10 14 15 16 19 27 30 28 32 35 38 42 
1 4 6 10 12 12 13 17 22 26 29 31 33 34 41 45

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.18_{4}
3.4.3.6.3.18_{4}
3.6.3.6.3.24
3.18_{4}.3.18_{4}.3.24

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.481044 0.052770 0.450947
EDGE 1 0.481044 0.052770 0.549053
EDGE 1 0.571727 0.052770 0.450947
EDGE 1 0.428273 -0.052770 0.450947
EDGE 1 0.430061 0.100103 0.458860
ATOM 2 4 0.430061 0.100103 0.458860
EDGE 2 0.430061 0.100103 0.541140
EDGE 2 0.346352 0.049644 0.500000
EDGE 2 0.395923 0.148701 0.500000
EDGE 2 0.481044 0.052770 0.450947
ATOM 3 4 0.346352 0.049644 0.500000
EDGE 3 0.296707 -0.049644 0.500000
EDGE 3 0.395923 0.148701 0.500000
EDGE 3 0.430061 0.100103 0.458860
EDGE 3 0.430061 0.100103 0.541140
ATOM 4 4 0.395923 0.148701 0.500000
EDGE 4 0.395923 0.247222 0.500000
EDGE 4 0.430061 0.100103 0.458860
EDGE 4 0.346352 0.049644 0.500000
EDGE 4 0.430061 0.100103 0.541140

#MMJT_TO_anneal_parms 33 32.594880112 33.625825261 0.481043728 0.052770285 0.450947345 0.430061490 0.100102688 0.458859618 0.346351837 0.049644485 0.395922984 0.148701078 0.483603808 0.051570596 0.064544936 0.433668698 0.441884307 0.436044495 0.467038014 0.092800690 0.431574363 0.455329919 0.109488782 0.377990890 0.052680677 0.461697372 0.423644136 0.147321154 0.459113060 0.295662978 0.343252794 0.098827117 0.194446287 0.215533745
# Graph Descriptor
# 191
# 4
# 0 0 15 15 
# 10
# 0 34 0
# 0 46 0
# 0 49 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 0 3
# 2 12 2
# 2 0 3
# 3 24 3

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_4_6818_2D_Tmin
  GROUP P6/mmm
  CELL 32.5949 32.5949 33.6258 90.0000 90.0000 120.0000

ATOM 1 4 0.481044 0.052770 0.450947
  EDGE 1 0.481044 0.052770 0.549053
  EDGE 1 0.571727 0.052770 0.450947
  EDGE 1 0.428273 -0.052770 0.450947
  EDGE 1 0.430061 0.100103 0.458860

ATOM 2 4 0.430061 0.100103 0.458860
  EDGE 2 0.430061 0.100103 0.541140
  EDGE 2 0.346352 0.049644 0.500000
  EDGE 2 0.395923 0.148701 0.500000
  EDGE 2 0.481044 0.052770 0.450947

ATOM 3 4 0.346352 0.049644 0.500000
  EDGE 3 0.296707 -0.049644 0.500000
  EDGE 3 0.395923 0.148701 0.500000
  EDGE 3 0.430061 0.100103 0.458860
  EDGE 3 0.430061 0.100103 0.541140

ATOM 4 4 0.395923 0.148701 0.500000
  EDGE 4 0.395923 0.247222 0.500000
  EDGE 4 0.430061 0.100103 0.458860
  EDGE 4 0.346352 0.049644 0.500000
  EDGE 4 0.430061 0.100103 0.541140

END
# Coordination sequences
# 1: 1 4 8 9 8 10 16 22 24 24 25 29 34 40 43 41 
# 2: 1 4 5 10 9 14 12 20 21 28 25 28 34 36 41 40 
# 3: 1 4 6 8 10 14 15 16 19 27 30 28 32 35 38 42 
# 4: 1 4 6 10 12 12 13 17 22 26 29 31 33 34 41 45 
# Vertex symbols
# 1: 4.4.4.6.4.18_{4}
# 2: 3.4.3.6.3.18_{4}
# 3: 3.6.3.6.3.24
# 4: 3.18_{4}.3.18_{4}.3.24