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191L_4_13614

Structure Data

Name

191L_4_13614

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

2.971

UC volume (Å³)

14134.903

avg. TD₁₀

252

Lattice Parameters

19.187

44.336

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 14 14 25 30 30 38 53 48 46 68 74 58 72
VS T1	3.9.7_{2}.7_{2}.7_{2}.7_{2}
CS T2	1 4 7 12 18 20 25 31 37 40 53 58 56 63 73 76
VS T2	3.9.4.7_{2}.4.7_{2}
CS T3	1 4 5 8 16 24 22 26 34 38 46 62 58 52 72 82
VS T3	3.4.3.4.4.7_{2}
CS T4	1 4 8 15 20 24 30 38 42 42 49 56 60 65 76 79
VS T4	3.6.4.7_{2}.4.7_{2}

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_13614_2D_bgbmin.cif
# energy = 0.777761
#FD = 2.97 T-atoms/1000 Angstroms^3

_cell_length_a           19.1869
_cell_length_b           19.1869
_cell_length_c           44.3356
_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 0.35235 0.17617 0.50000
O O_12_1 0.43423 0.17198 0.50000
O O_13_1 0.29460 0.14730 0.46929
Si Si2 0.48046 0.12925 0.50000
O O_22_1 0.58390 0.16781 0.50000
O O_24_1 0.43753 0.08542 0.46813
Si Si3 0.18851 0.09425 0.46599
O O_33_1 0.14894 0.00000 0.45194
O O_33_2 0.15810 0.07905 0.50000
Si Si4 0.43041 0.00000 0.46478
O O_44_1 0.50000 0.00000 0.44532
O O_44_2 0.43925 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.777761

_iza_sc_FrameworkDensity = 2.971371

_iza_sc_avgTD10 = 251.000

loop_
_iza_sc_CoordinationSequence
1 4 10 14 14 25 30 30 38 53 48 46 68 74 58 72 
1 4 7 12 18 20 25 31 37 40 53 58 56 63 73 76 
1 4 8 15 20 24 30 38 42 42 49 56 60 65 76 79 
1 4 5 8 16 24 22 26 34 38 46 62 58 52 72 82

loop_
_iza_sc_VertexSymbols
3.9.7_{2}.7_{2}.7_{2}.7_{2}
3.9.4.7_{2}.4.7_{2}
3.6.4.7_{2}.4.7_{2}
3.4.3.4.4.7_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.352348 0.176174 0.500000
EDGE 1 0.480456 0.129250 0.500000
EDGE 1 0.188509 0.094255 0.465994
EDGE 1 0.480456 0.351207 0.500000
EDGE 1 0.188509 0.094255 0.534006
ATOM 2 4 0.480456 0.129250 0.500000
EDGE 2 0.648793 0.129250 0.500000
EDGE 2 0.430406 0.000000 0.464784
EDGE 2 0.352348 0.176174 0.500000
EDGE 2 0.430406 0.000000 0.535216
ATOM 3 4 0.188509 0.094255 0.465994
EDGE 3 0.094255 -0.094255 0.465994
EDGE 3 0.188509 0.094255 0.534006
EDGE 3 0.352348 0.176174 0.500000
EDGE 3 0.094255 0.188509 0.465994
ATOM 4 4 0.430406 0.000000 0.464784
EDGE 4 0.569594 0.000000 0.464784
EDGE 4 0.430406 0.000000 0.535216
EDGE 4 0.480456 0.129250 0.500000
EDGE 4 0.351207 -0.129250 0.500000

#MMJT_TO_anneal_parms 22 19.186889487 44.335611512 0.176173792 0.480456353 0.129249668 0.094254501 0.465993870 0.430406331 0.464784444 0.434231458 0.171983068 0.147298564 0.469294149 0.167807017 0.437528228 0.085418448 0.468134580 0.148936697 0.451942046 0.079047587 0.445315351 0.439250122 0.777760800
# Graph Descriptor
# 191
# 4
# 9 15 19 20 
# 8
# 0 0 1
# 0 0 2
# 1 22 1
# 1 0 3
# 2 7 2
# 2 24 2
# 3 6 3
# 3 12 3

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_4_13614_2D_Tmin
  GROUP P6/mmm
  CELL 19.1869 19.1869 44.3356 90.0000 90.0000 120.0000

ATOM 1 4 0.352348 0.176174 0.500000
  EDGE 1 0.480456 0.129250 0.500000
  EDGE 1 0.188509 0.094255 0.465994
  EDGE 1 0.480456 0.351207 0.500000
  EDGE 1 0.188509 0.094255 0.534006

ATOM 2 4 0.480456 0.129250 0.500000
  EDGE 2 0.648793 0.129250 0.500000
  EDGE 2 0.430406 0.000000 0.464784
  EDGE 2 0.352348 0.176174 0.500000
  EDGE 2 0.430406 0.000000 0.535216

ATOM 3 4 0.188509 0.094255 0.465994
  EDGE 3 0.094255 -0.094255 0.465994
  EDGE 3 0.188509 0.094255 0.534006
  EDGE 3 0.352348 0.176174 0.500000
  EDGE 3 0.094255 0.188509 0.465994

ATOM 4 4 0.430406 0.000000 0.464784
  EDGE 4 0.569594 0.000000 0.464784
  EDGE 4 0.430406 0.000000 0.535216
  EDGE 4 0.480456 0.129250 0.500000
  EDGE 4 0.351207 -0.129250 0.500000

END
# Coordination sequences
# 1: 1 4 10 14 14 25 30 30 38 53 48 46 68 74 58 72 
# 2: 1 4 7 12 18 20 25 31 37 40 53 58 56 63 73 76 
# 3: 1 4 8 15 20 24 30 38 42 42 49 56 60 65 76 79 
# 4: 1 4 5 8 16 24 22 26 34 38 46 62 58 52 72 82 
# Vertex symbols
# 1: 3.9.7_{2}.7_{2}.7_{2}.7_{2}
# 2: 3.9.4.7_{2}.4.7_{2}
# 3: 3.6.4.7_{2}.4.7_{2}
# 4: 3.4.3.4.4.7_{2}