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191L_4_11353

Structure Data

Name

191L_4_11353

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

14.851

UC volume (Å³)

4040.249

avg. TD₁₀

355

Lattice Parameters

18.778

13.231

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 16 25 28 30 34 46 60 72 74 86 86 90 94
VS T1	3.7_{2}.4.6.4.6
CS T2	1 4 10 18 21 26 34 44 54 62 78 76 70 80 94 102
VS T2	3.8.6.6.6.6
CS T3	1 4 9 18 24 31 38 47 60 66 71 67 78 85 98 103
VS T3	3.4.6.6.6.6
CS T4	1 4 10 19 29 33 40 47 53 57 63 80 82 86 92 103
VS T4	4.6.4.6.6.12

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_11353_2D_bgbmin.cif
# energy = 0.999813
#FD = 14.85 T-atoms/1000 Angstroms^3

_cell_length_a           18.7777
_cell_length_b           18.7777
_cell_length_c           13.2310
_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 0.50091 0.17782 0.27608
O O_11_1 0.60422 0.20844 0.25067
O O_11_2 0.47425 0.23713 0.21388
O O_12_1 0.43955 0.14165 0.39530
O O_13_1 0.47197 0.09107 0.22648
Si Si2 0.38190 0.10905 0.50000
O O_22_1 0.31710 0.00000 0.50000
O O_22_2 0.33616 0.16808 0.50000
Si Si3 0.53879 0.07758 0.29111
O O_33_1 0.50000 0.00000 0.35166
O O_34_1 0.56385 0.12770 0.39877
Si Si4 0.61557 0.23113 0.38969
O O_44_1 0.57039 0.28520 0.37878
O O_44_2 0.61969 0.23938 0.50000

_iza_sc_Energy_eV_TO2 = 0.999813

_iza_sc_FrameworkDensity = 14.850562

_iza_sc_avgTD10 = 354.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 24 31 38 47 60 66 71 67 78 85 98 103 
1 4 10 19 29 33 40 47 53 57 63 80 82 86 92 103 
1 4 10 18 21 26 34 44 54 62 78 76 70 80 94 102 
1 4 8 16 25 28 30 34 46 60 72 74 86 86 90 94

loop_
_iza_sc_VertexSymbols
3.4.6.6.6.6
4.6.4.6.6.12
3.8.6.6.6.6
3.7_{2}.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.500912 0.177820 0.276084
EDGE 1 0.676908 0.177820 0.276084
EDGE 1 0.500912 0.323092 0.276084
EDGE 1 0.381900 0.109047 0.500000
EDGE 1 0.538792 0.077584 0.291112
ATOM 2 4 0.381900 0.109047 0.500000
EDGE 2 0.272854 -0.109047 0.500000
EDGE 2 0.381900 0.272854 0.500000
EDGE 2 0.500912 0.177820 0.276084
EDGE 2 0.500912 0.177820 0.723916
ATOM 3 4 0.538792 0.077584 0.291112
EDGE 3 0.461208 -0.077584 0.291112
EDGE 3 0.615566 0.231132 0.389690
EDGE 3 0.500912 0.177820 0.276084
EDGE 3 0.676908 0.177820 0.276084
ATOM 4 4 0.615566 0.231132 0.389690
EDGE 4 0.768868 0.384434 0.389690
EDGE 4 0.615566 0.231132 0.610310
EDGE 4 0.538792 0.077584 0.291112
EDGE 4 0.615566 0.384434 0.389690

#MMJT_TO_anneal_parms 29 18.777697131 13.231012058 0.500911599 0.177820068 0.276084455 0.381900407 0.109046629 0.077584387 0.291111514 0.231131736 0.389690021 0.208439830 0.250673898 0.237126310 0.213877391 0.439547874 0.141653350 0.395296851 0.471966155 0.091067516 0.226475977 0.317100176 0.168079140 0.351661530 0.127698009 0.398770669 0.285196961 0.378781318 0.239378723 0.999812654
# Graph Descriptor
# 191
# 4
# 0 15 18 18 
# 10
# 0 46 0
# 0 47 0
# 0 0 1
# 0 0 2
# 1 12 1
# 1 24 1
# 2 6 2
# 2 0 3
# 3 2 3
# 3 22 3

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_4_11353_2D_Tmin
  GROUP P6/mmm
  CELL 18.7777 18.7777 13.2310 90.0000 90.0000 120.0000

ATOM 1 4 0.500912 0.177820 0.276084
  EDGE 1 0.676908 0.177820 0.276084
  EDGE 1 0.500912 0.323092 0.276084
  EDGE 1 0.381900 0.109047 0.500000
  EDGE 1 0.538792 0.077584 0.291112

ATOM 2 4 0.381900 0.109047 0.500000
  EDGE 2 0.272854 -0.109047 0.500000
  EDGE 2 0.381900 0.272854 0.500000
  EDGE 2 0.500912 0.177820 0.276084
  EDGE 2 0.500912 0.177820 0.723916

ATOM 3 4 0.538792 0.077584 0.291112
  EDGE 3 0.461208 -0.077584 0.291112
  EDGE 3 0.615566 0.231132 0.389690
  EDGE 3 0.500912 0.177820 0.276084
  EDGE 3 0.676908 0.177820 0.276084

ATOM 4 4 0.615566 0.231132 0.389690
  EDGE 4 0.768868 0.384434 0.389690
  EDGE 4 0.615566 0.231132 0.610310
  EDGE 4 0.538792 0.077584 0.291112
  EDGE 4 0.615566 0.384434 0.389690

END
# Coordination sequences
# 1: 1 4 9 18 24 31 38 47 60 66 71 67 78 85 98 103 
# 2: 1 4 10 19 29 33 40 47 53 57 63 80 82 86 92 103 
# 3: 1 4 10 18 21 26 34 44 54 62 78 76 70 80 94 102 
# 4: 1 4 8 16 25 28 30 34 46 60 72 74 86 86 90 94 
# Vertex symbols
# 1: 3.4.6.6.6.6
# 2: 4.6.4.6.6.12
# 3: 3.8.6.6.6.6
# 4: 3.7_{2}.4.6.4.6