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191L_6_2287748

Structure Data

Name

191L_6_2287748

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

10.259

UC volume (Å³)

9357.663

avg. TD₁₀

192

Lattice Parameters

32.755

10.071

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 10 10 12 20 30 30 26 36 46 40 42 52 58
VS T1	3.16_{32}.3.16_{32}.4.5_{2}
CS T2	1 4 8 10 12 18 22 22 30 34 32 38 44 50 48 47
VS T2	3.5_{2}.4.4.5.6_{2}
CS T3	1 4 10 10 12 20 24 20 32 32 34 40 42 52 46 46
VS T3	4.5_{2}.4.5_{2}.5.6_{4}
CS T4	1 4 8 12 12 12 20 32 30 28 34 40 46 46 50 54
VS T4	3.16_{64}.4.16_{32}.4.16_{32}
CS T5	1 4 8 8 10 16 20 26 27 33 34 37 47 44 48 53
VS T5	3.4.5.5.5.5

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_6_2287748_2D_bgbmin.cif
# energy = 0.999794
#FD = 10.26 T-atoms/1000 Angstroms^3

_cell_length_a           32.7555
_cell_length_b           32.7555
_cell_length_c           10.0709
_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 0.45843 0.05464 0.37226
O O_11_1 0.49473 0.07710 0.50000
O O_11_2 0.43653 0.00000 0.38426
O O_12_1 0.41630 0.06867 0.37874
O O_15_1 0.47613 0.05029 0.22436
Si Si2 0.38982 0.09593 0.33286
O O_23_1 0.34138 0.09478 0.38226
O O_24_1 0.44082 0.15035 0.35274
O O_26_1 0.36220 0.05106 0.23461
Si Si3 0.34629 0.12912 0.50000
O O_33_1 0.31725 0.15863 0.50000
O O_34_1 0.39633 0.16136 0.50000
Si Si4 0.44559 0.17650 0.50000
O O_44_1 0.47043 0.23522 0.50000
Si Si5 0.43354 0.00000 0.15957
O O_55_1 0.43645 0.00000 0.00000
O O_56_1 0.38662 0.00000 0.20583
Si Si6 0.34794 0.00000 0.31150
O O_66_1 0.34925 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.999794

_iza_sc_FrameworkDensity = 10.258957

_iza_sc_avgTD10 = 190.500

loop_
_iza_sc_CoordinationSequence
1 4 8 10 12 18 22 22 30 34 32 38 44 50 48 47 
1 4 8 8 10 16 20 26 27 33 34 37 47 44 48 53 
1 4 7 10 10 12 20 30 30 26 36 46 40 42 52 58 
1 4 7 10 10 12 20 30 30 26 36 46 40 42 52 58 
1 4 8 12 12 12 20 32 30 28 34 40 46 46 50 54 
1 4 10 10 12 20 24 20 32 32 34 40 42 52 46 46

loop_
_iza_sc_VertexSymbols
3.5_{2}.4.4.5.6_{2}
3.4.5.5.5.5
3.16_{32}.3.16_{32}.4.5_{2}
3.16_{32}.3.16_{32}.4.5_{2}
3.16_{64}.4.16_{32}.4.16_{32}
4.5_{2}.4.5_{2}.5.6_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.458427 0.054641 0.372255
EDGE 1 0.458427 0.054641 0.627745
EDGE 1 0.403786 -0.054641 0.372255
EDGE 1 0.389817 0.095931 0.332863
EDGE 1 0.433535 0.000000 0.159572
ATOM 2 4 0.389817 0.095931 0.332863
EDGE 2 0.346286 0.129118 0.500000
EDGE 2 0.445595 0.176497 0.500000
EDGE 2 0.347938 0.000000 0.311502
EDGE 2 0.458427 0.054641 0.372255
ATOM 3 4 0.346286 0.129118 0.500000
EDGE 3 0.346286 0.217168 0.500000
EDGE 3 0.445595 0.176497 0.500000
EDGE 3 0.389817 0.095931 0.332863
EDGE 3 0.389817 0.095931 0.667137
ATOM 4 4 0.445595 0.176497 0.500000
EDGE 4 0.445595 0.269097 0.500000
EDGE 4 0.389817 0.095931 0.332863
EDGE 4 0.346286 0.129118 0.500000
EDGE 4 0.389817 0.095931 0.667137
ATOM 5 4 0.433535 0.000000 0.159572
EDGE 5 0.433535 0.000000 -0.159572
EDGE 5 0.347938 0.000000 0.311502
EDGE 5 0.458427 0.054641 0.372255
EDGE 5 0.403786 -0.054641 0.372255
ATOM 6 4 0.347938 0.000000 0.311502
EDGE 6 0.347938 0.000000 0.688498
EDGE 6 0.389817 0.095931 0.332863
EDGE 6 0.433535 0.000000 0.159572
EDGE 6 0.293887 -0.095931 0.332863

#MMJT_TO_anneal_parms 43 32.755460512 10.070938910 0.458426975 0.054641019 0.372255401 0.389817308 0.095930601 0.332862570 0.346285659 0.129117844 0.445594623 0.176497437 0.433535076 0.159572453 0.347937832 0.311502229 0.494727582 0.077101238 0.436526055 0.384257551 0.416299716 0.068671521 0.378742167 0.476134035 0.050286382 0.224356488 0.341381730 0.094779238 0.382262511 0.440821418 0.150345543 0.352743823 0.362195863 0.051063619 0.234612304 0.158626119 0.396332263 0.161364847 0.235216985 0.436453531 0.386623378 0.205826484 0.349249504 0.999794126
# Graph Descriptor
# 191
# 6
# 0 0 15 15 20 20 
# 13
# 0 34 0
# 0 49 0
# 0 0 1
# 0 0 4
# 1 0 2
# 1 0 3
# 1 0 5
# 2 24 2
# 2 0 3
# 3 24 3
# 4 11 4
# 4 0 5
# 5 12 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_2287748_2D_Tmin
  GROUP P6/mmm
  CELL 32.7555 32.7555 10.0709 90.0000 90.0000 120.0000

ATOM 1 4 0.458427 0.054641 0.372255
  EDGE 1 0.458427 0.054641 0.627745
  EDGE 1 0.403786 -0.054641 0.372255
  EDGE 1 0.389817 0.095931 0.332863
  EDGE 1 0.433535 0.000000 0.159572

ATOM 2 4 0.389817 0.095931 0.332863
  EDGE 2 0.346286 0.129118 0.500000
  EDGE 2 0.445595 0.176497 0.500000
  EDGE 2 0.347938 0.000000 0.311502
  EDGE 2 0.458427 0.054641 0.372255

ATOM 3 4 0.346286 0.129118 0.500000
  EDGE 3 0.346286 0.217168 0.500000
  EDGE 3 0.445595 0.176497 0.500000
  EDGE 3 0.389817 0.095931 0.332863
  EDGE 3 0.389817 0.095931 0.667137

ATOM 4 4 0.445595 0.176497 0.500000
  EDGE 4 0.445595 0.269097 0.500000
  EDGE 4 0.389817 0.095931 0.332863
  EDGE 4 0.346286 0.129118 0.500000
  EDGE 4 0.389817 0.095931 0.667137

ATOM 5 4 0.433535 0.000000 0.159572
  EDGE 5 0.433535 0.000000 -0.159572
  EDGE 5 0.347938 0.000000 0.311502
  EDGE 5 0.458427 0.054641 0.372255
  EDGE 5 0.403786 -0.054641 0.372255

ATOM 6 4 0.347938 0.000000 0.311502
  EDGE 6 0.347938 0.000000 0.688498
  EDGE 6 0.389817 0.095931 0.332863
  EDGE 6 0.433535 0.000000 0.159572
  EDGE 6 0.293887 -0.095931 0.332863

END
# Coordination sequences
# 1: 1 4 8 10 12 18 22 22 30 34 32 38 44 50 48 47 
# 2: 1 4 8 8 10 16 20 26 27 33 34 37 47 44 48 53 
# 3: 1 4 7 10 10 12 20 30 30 26 36 46 40 42 52 58 
# 4: 1 4 7 10 10 12 20 30 30 26 36 46 40 42 52 58 
# 5: 1 4 8 12 12 12 20 32 30 28 34 40 46 46 50 54 
# 6: 1 4 10 10 12 20 24 20 32 32 34 40 42 52 46 46 
# Vertex symbols
# 1: 3.5_{2}.4.4.5.6_{2}
# 2: 3.4.5.5.5.5
# 3: 3.16_{32}.3.16_{32}.4.5_{2}
# 4: 3.16_{32}.3.16_{32}.4.5_{2}
# 5: 3.16_{64}.4.16_{32}.4.16_{32}
# 6: 4.5_{2}.4.5_{2}.5.6_{4}