Viewer

191L_5_157928

Structure Data

Name

191L_5_157928

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.51

FD (T/1000 Å³)

3.315

UC volume (Å³)

21717.849

avg. TD₁₀

132

Lattice Parameters

30.740

26.539

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 9 11 12 14 18 20 21 24 28 31 36 44 48
VS T1	3.4_{2}.6.30_{32}.6.30_{32}
CS T2	1 4 8 8 7 12 15 13 15 21 24 25 29 35 41 46
VS T2	3.6_{2}.4.12_{4}.4.12_{4}
CS T3	1 4 5 7 11 11 11 14 15 16 22 28 30 31 35 42
VS T3	3.4.3.12_{4}.4.4
CS T4	1 4 6 7 10 14 16 15 16 20 25 29 30 31 37 48
VS T4	3.30_{64}.4.4.4.4
CS T5	1 4 7 10 12 12 14 20 24 24 24 26 34 44 48 46
VS T5	3.6.3.6.4.30_{32}

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_5_157928_2D_bgbmin.cif
# energy = 0.505738
#FD = 3.32 T-atoms/1000 Angstroms^3

_cell_length_a           30.7399
_cell_length_b           30.7399
_cell_length_c           26.5388
_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 0.50943 0.21065 0.44421
O O_11_1 0.52440 0.22389 0.50000
O O_11_2 0.52872 0.26436 0.41476
O O_12_1 0.54336 0.18335 0.44585
O O_13_1 0.44827 0.17605 0.44879
Si Si2 0.53449 0.15344 0.50000
O O_22_1 0.55901 0.11803 0.50000
O O_24_1 0.47957 0.12068 0.50000
Si Si3 0.41415 0.15925 0.50000
O O_33_1 0.38188 0.19094 0.50000
O O_34_1 0.38730 0.09392 0.50000
Si Si4 0.43167 0.07290 0.50000
O O_45_1 0.43957 0.04856 0.44728
Si Si5 0.44801 0.00000 0.44451
O O_55_1 0.50000 0.00000 0.41978
O O_55_2 0.46023 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.505738

_iza_sc_FrameworkDensity = 3.315243

_iza_sc_avgTD10 = 131.500

loop_
_iza_sc_CoordinationSequence
1 4 5 7 11 11 11 14 15 16 22 28 30 31 35 42 
1 4 8 8 7 12 15 13 15 21 24 25 29 35 41 46 
1 4 6 7 10 14 16 15 16 20 25 29 30 31 37 48 
1 4 7 9 11 12 14 18 20 21 24 28 31 36 44 48 
1 4 7 10 12 12 14 20 24 24 24 26 34 44 48 46

loop_
_iza_sc_VertexSymbols
3.4.3.12_{4}.4.4
3.6_{2}.4.12_{4}.4.12_{4}
3.30_{64}.4.4.4.4
3.4_{2}.6.30_{32}.6.30_{32}
3.6.3.6.4.30_{32}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.509430 0.210653 0.444211
EDGE 1 0.509430 0.210653 0.555789
EDGE 1 0.509430 0.298776 0.444211
EDGE 1 0.534485 0.153438 0.500000
EDGE 1 0.414146 0.159252 0.500000
ATOM 2 4 0.534485 0.153438 0.500000
EDGE 2 0.618953 0.153438 0.500000
EDGE 2 0.431672 0.072904 0.500000
EDGE 2 0.509430 0.210653 0.444211
EDGE 2 0.509430 0.210653 0.555789
ATOM 3 4 0.414146 0.159252 0.500000
EDGE 3 0.414146 0.254893 0.500000
EDGE 3 0.431672 0.072904 0.500000
EDGE 3 0.509430 0.210653 0.444211
EDGE 3 0.509430 0.210653 0.555789
ATOM 4 4 0.431672 0.072904 0.500000
EDGE 4 0.448012 0.000000 0.444513
EDGE 4 0.534485 0.153438 0.500000
EDGE 4 0.414146 0.159252 0.500000
EDGE 4 0.448012 0.000000 0.555487
ATOM 5 4 0.448012 0.000000 0.444513
EDGE 5 0.551988 0.000000 0.444513
EDGE 5 0.448012 0.000000 0.555487
EDGE 5 0.431672 0.072904 0.500000
EDGE 5 0.358768 -0.072904 0.500000

#MMJT_TO_anneal_parms 34 30.739935055 26.538755571 0.509429776 0.210653411 0.444210776 0.534485273 0.153437959 0.414145682 0.159252301 0.431671568 0.072903968 0.448012311 0.444513350 0.524402390 0.223888609 0.264361315 0.414758165 0.543357427 0.183347120 0.445848851 0.448272587 0.176046137 0.448788362 0.118029270 0.479572840 0.120681638 0.190941367 0.387303705 0.093918820 0.439572390 0.048561884 0.447277475 0.419776516 0.460225264 0.505737654
# Graph Descriptor
# 191
# 5
# 0 15 15 15 20 
# 11
# 0 34 0
# 0 47 0
# 0 0 1
# 0 0 2
# 1 22 1
# 1 0 3
# 2 24 2
# 2 0 3
# 3 0 4
# 4 6 4
# 4 12 4

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_5_157928_2D_Tmin
  GROUP P6/mmm
  CELL 30.7399 30.7399 26.5388 90.0000 90.0000 120.0000

ATOM 1 4 0.509430 0.210653 0.444211
  EDGE 1 0.509430 0.210653 0.555789
  EDGE 1 0.509430 0.298776 0.444211
  EDGE 1 0.534485 0.153438 0.500000
  EDGE 1 0.414146 0.159252 0.500000

ATOM 2 4 0.534485 0.153438 0.500000
  EDGE 2 0.618953 0.153438 0.500000
  EDGE 2 0.431672 0.072904 0.500000
  EDGE 2 0.509430 0.210653 0.444211
  EDGE 2 0.509430 0.210653 0.555789

ATOM 3 4 0.414146 0.159252 0.500000
  EDGE 3 0.414146 0.254893 0.500000
  EDGE 3 0.431672 0.072904 0.500000
  EDGE 3 0.509430 0.210653 0.444211
  EDGE 3 0.509430 0.210653 0.555789

ATOM 4 4 0.431672 0.072904 0.500000
  EDGE 4 0.448012 0.000000 0.444513
  EDGE 4 0.534485 0.153438 0.500000
  EDGE 4 0.414146 0.159252 0.500000
  EDGE 4 0.448012 0.000000 0.555487

ATOM 5 4 0.448012 0.000000 0.444513
  EDGE 5 0.551988 0.000000 0.444513
  EDGE 5 0.448012 0.000000 0.555487
  EDGE 5 0.431672 0.072904 0.500000
  EDGE 5 0.358768 -0.072904 0.500000

END
# Coordination sequences
# 1: 1 4 5 7 11 11 11 14 15 16 22 28 30 31 35 42 
# 2: 1 4 8 8 7 12 15 13 15 21 24 25 29 35 41 46 
# 3: 1 4 6 7 10 14 16 15 16 20 25 29 30 31 37 48 
# 4: 1 4 7 9 11 12 14 18 20 21 24 28 31 36 44 48 
# 5: 1 4 7 10 12 12 14 20 24 24 24 26 34 44 48 46 
# Vertex symbols
# 1: 3.4.3.12_{4}.4.4
# 2: 3.6_{2}.4.12_{4}.4.12_{4}
# 3: 3.30_{64}.4.4.4.4
# 4: 3.4_{2}.6.30_{32}.6.30_{32}
# 5: 3.6.3.6.4.30_{32}