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191L_6_1570817

Structure Data

Name

191L_6_1570817

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

18.847

UC volume (Å³)

6366.971

avg. TD₁₀

410

Lattice Parameters

26.731

10.289

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 24 32 40 50 58 68 79 85 80 74 76 74 66
VS T1	5.6.5.6.6.8_{2}
CS T2	1 4 12 24 30 34 46 56 60 71 80 78 79 78 74 76
VS T2	5.8.5.8.6_{2}.18
CS T3	1 4 9 17 27 37 44 53 63 69 73 77 77 76 75 72
VS T3	3.8.4.5.6.8
CS T4	1 4 9 15 24 38 49 55 63 74 81 79 78 81 79 72
VS T4	3.6.4.5.6.8_{2}
CS T5	1 4 11 22 32 41 50 60 70 75 79 83 81 73 66 66
VS T5	4.5.6_{2}.6_{2}.8_{2}.0
CS T6	1 4 7 10 18 31 43 50 55 63 73 76 72 73 77 77
VS T6	3.4.4.4.6.8

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_191L_6_1570817_2D_bgbmin.cif
# energy = 0.999906
#FD = 18.85 T-atoms/1000 Angstroms^3

_cell_length_a           26.7307
_cell_length_b           26.7307
_cell_length_c           10.2892
_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 0.45888 0.06255 0.13107
O O_11_1 0.49488 0.09789 0.00000
O O_11_2 0.45298 0.00000 0.13567
O O_12_1 0.39576 0.05157 0.11869
O O_13_1 0.47899 0.09266 0.27601
Si Si2 0.35604 0.07449 0.13705
O O_22_1 0.33741 0.09120 0.00000
O O_23_1 0.40731 0.11874 0.18883
O O_24_1 0.31496 0.05528 0.26626
Si Si3 0.41373 0.08174 0.31466
O O_33_1 0.36366 0.00000 0.34109
O O_35_1 0.41691 0.14914 0.37796
Si Si4 0.26614 0.05875 0.34795
O O_44_1 0.27807 0.08329 0.50000
O O_44_2 0.21063 0.00000 0.36606
O O_46_1 0.24348 0.08175 0.23968
Si Si5 0.38988 0.19494 0.36051
O O_55_1 0.36054 0.18027 0.50000
O O_56_1 0.34592 0.17296 0.22916
Si Si6 0.28090 0.14045 0.16298
O O_66_1 0.27266 0.13633 0.00000

_iza_sc_Energy_eV_TO2 = 0.999906

_iza_sc_FrameworkDensity = 18.847224

_iza_sc_avgTD10 = 409.100

loop_
_iza_sc_CoordinationSequence
1 4 7 10 18 31 43 50 55 63 73 76 72 73 77 77 
1 4 9 15 24 38 49 55 63 74 81 79 78 81 79 72 
1 4 9 17 27 37 44 53 63 69 73 77 77 76 75 72 
1 4 11 22 32 41 50 60 70 75 79 83 81 73 66 66 
1 4 12 24 30 34 46 56 60 71 80 78 79 78 74 76 
1 4 12 24 32 40 50 58 68 79 85 80 74 76 74 66

loop_
_iza_sc_VertexSymbols
3.4.4.4.6.8
3.6.4.5.6.8_{2}
3.8.4.5.6.8
4.5.6_{2}.6_{2}.8_{2}.0
5.8.5.8.6_{2}.18
5.6.5.6.6.8_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.458879 0.062554 0.131070
EDGE 1 0.458879 0.062554 -0.131070
EDGE 1 0.396326 -0.062554 0.131070
EDGE 1 0.356041 0.074493 0.137050
EDGE 1 0.413731 0.081744 0.314662
ATOM 2 4 0.356041 0.074493 0.137050
EDGE 2 0.356041 0.074493 -0.137050
EDGE 2 0.413731 0.081744 0.314662
EDGE 2 0.266145 0.058746 0.347953
EDGE 2 0.458879 0.062554 0.131070
ATOM 3 4 0.413731 0.081744 0.314662
EDGE 3 0.331987 -0.081744 0.314662
EDGE 3 0.389877 0.194938 0.360511
EDGE 3 0.458879 0.062554 0.131070
EDGE 3 0.356041 0.074493 0.137050
ATOM 4 4 0.266145 0.058746 0.347953
EDGE 4 0.266145 0.058746 0.652047
EDGE 4 0.207399 -0.058746 0.347953
EDGE 4 0.280896 0.140448 0.162983
EDGE 4 0.356041 0.074493 0.137050
ATOM 5 4 0.389877 0.194938 0.360511
EDGE 5 0.389877 0.194938 0.639489
EDGE 5 0.280896 0.140448 0.162983
EDGE 5 0.413731 0.081744 0.314662
EDGE 5 0.413731 0.331987 0.314662
ATOM 6 4 0.280896 0.140448 0.162983
EDGE 6 0.280896 0.140448 -0.162983
EDGE 6 0.266145 0.058746 0.347953
EDGE 6 0.389877 0.194938 0.360511
EDGE 6 0.266145 0.207399 0.347953

#MMJT_TO_anneal_parms 52 26.730712735 10.289212778 0.458879464 0.062553811 0.131070404 0.356041004 0.074493432 0.137050406 0.413730630 0.081743974 0.314661655 0.266144842 0.058745570 0.347953198 0.194938371 0.360511384 0.140448013 0.162983012 0.494882866 0.097888087 0.452980666 0.135672978 0.395757315 0.051573257 0.118688278 0.478988122 0.092657161 0.276014185 0.337413205 0.091203772 0.407311246 0.118741453 0.188825445 0.314959322 0.055280205 0.266256700 0.363663435 0.341090769 0.416908198 0.149136467 0.377959964 0.278072313 0.083294912 0.210625506 0.366055203 0.243483736 0.081750445 0.239675374 0.180268932 0.172959071 0.229157111 0.136330570 0.999906323
# Graph Descriptor
# 191
# 6
# 0 0 0 0 19 19 
# 15
# 0 33 0
# 0 49 0
# 0 0 1
# 0 0 2
# 1 33 1
# 1 0 2
# 1 0 3
# 2 49 2
# 2 0 4
# 3 34 3
# 3 49 3
# 3 0 5
# 4 24 4
# 4 0 5
# 5 23 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_1570817_2D_Tmin
  GROUP P6/mmm
  CELL 26.7307 26.7307 10.2892 90.0000 90.0000 120.0000

ATOM 1 4 0.458879 0.062554 0.131070
  EDGE 1 0.458879 0.062554 -0.131070
  EDGE 1 0.396326 -0.062554 0.131070
  EDGE 1 0.356041 0.074493 0.137050
  EDGE 1 0.413731 0.081744 0.314662

ATOM 2 4 0.356041 0.074493 0.137050
  EDGE 2 0.356041 0.074493 -0.137050
  EDGE 2 0.413731 0.081744 0.314662
  EDGE 2 0.266145 0.058746 0.347953
  EDGE 2 0.458879 0.062554 0.131070

ATOM 3 4 0.413731 0.081744 0.314662
  EDGE 3 0.331987 -0.081744 0.314662
  EDGE 3 0.389877 0.194938 0.360511
  EDGE 3 0.458879 0.062554 0.131070
  EDGE 3 0.356041 0.074493 0.137050

ATOM 4 4 0.266145 0.058746 0.347953
  EDGE 4 0.266145 0.058746 0.652047
  EDGE 4 0.207399 -0.058746 0.347953
  EDGE 4 0.280896 0.140448 0.162983
  EDGE 4 0.356041 0.074493 0.137050

ATOM 5 4 0.389877 0.194938 0.360511
  EDGE 5 0.389877 0.194938 0.639489
  EDGE 5 0.280896 0.140448 0.162983
  EDGE 5 0.413731 0.081744 0.314662
  EDGE 5 0.413731 0.331987 0.314662

ATOM 6 4 0.280896 0.140448 0.162983
  EDGE 6 0.280896 0.140448 -0.162983
  EDGE 6 0.266145 0.058746 0.347953
  EDGE 6 0.389877 0.194938 0.360511
  EDGE 6 0.266145 0.207399 0.347953

END
# Coordination sequences
# 1: 1 4 7 10 18 31 43 50 55 63 73 76 72 73 77 77 
# 2: 1 4 9 15 24 38 49 55 63 74 81 79 78 81 79 72 
# 3: 1 4 9 17 27 37 44 53 63 69 73 77 77 76 75 72 
# 4: 1 4 11 22 32 41 50 60 70 75 79 83 81 73 66 66 
# 5: 1 4 12 24 30 34 46 56 60 71 80 78 79 78 74 76 
# 6: 1 4 12 24 32 40 50 58 68 79 85 80 74 76 74 66 
# Vertex symbols
# 1: 3.4.4.4.6.8
# 2: 3.6.4.5.6.8_{2}
# 3: 3.8.4.5.6.8
# 4: 4.5.6_{2}.6_{2}.8_{2}.0
# 5: 5.8.5.8.6_{2}.18
# 6: 5.6.5.6.6.8_{2}