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191L_4_6665

Structure Data

Name

191L_4_6665

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

12.203

UC volume (Å³)

5900.275

avg. TD₁₀

274

Lattice Parameters

28.541

8.364

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 16 20 24 30 42 46 42 52 64 67 64 54 48
VS T1	4.8.4.8.5.24_{243}
CS T2	1 4 6 8 16 26 28 30 40 50 52 52 57 58 56 52
VS T2	3.6_{4}.4.4.4.4
CS T3	1 4 6 7 13 23 30 34 36 42 54 59 58 60 63 60
VS T3	3.4.4.4.4.5
CS T4	1 4 9 14 20 29 33 33 41 53 57 56 59 61 58 54
VS T4	4.4.4.8.6_{3}.0

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_6665_2D_bgbmin.cif
# energy = 0.999275
#FD = 12.20 T-atoms/1000 Angstroms^3

_cell_length_a           28.5415
_cell_length_b           28.5415
_cell_length_c           8.3635
_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 0.41823 0.14830 0.17701
O O_11_1 0.39897 0.12180 0.00000
O O_11_2 0.40025 0.20012 0.17602
O O_12_1 0.48860 0.17220 0.17597
O O_13_1 0.38958 0.08774 0.31540
Si Si2 0.51011 0.20432 0.34290
O O_22_1 0.53113 0.18387 0.50000
O O_22_2 0.53954 0.26977 0.32405
O O_24_1 0.45256 0.18238 0.37819
Si Si3 0.36845 0.06328 0.50000
O O_33_1 0.32124 0.00000 0.50000
O O_34_1 0.34585 0.09704 0.50000
Si Si4 0.40345 0.15738 0.50000
O O_44_1 0.37129 0.18564 0.50000

_iza_sc_Energy_eV_TO2 = 0.999275

_iza_sc_FrameworkDensity = 12.202773

_iza_sc_avgTD10 = 272.667

loop_
_iza_sc_CoordinationSequence
1 4 9 14 20 29 33 33 41 53 57 56 59 61 58 54 
1 4 6 7 13 23 30 34 36 42 54 59 58 60 63 60 
1 4 10 16 20 24 30 42 46 42 52 64 67 64 54 48 
1 4 6 8 16 26 28 30 40 50 52 52 57 58 56 52

loop_
_iza_sc_VertexSymbols
4.4.4.8.6_{3}.0
3.4.4.4.4.5
4.8.4.8.5.24_{243}
3.6_{4}.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.418227 0.148302 0.177008
EDGE 1 0.418227 0.148302 -0.177008
EDGE 1 0.418227 0.269925 0.177008
EDGE 1 0.510109 0.204323 0.342899
EDGE 1 0.368451 0.063276 0.500000
ATOM 2 4 0.510109 0.204323 0.342899
EDGE 2 0.510109 0.204323 0.657101
EDGE 2 0.510109 0.305786 0.342899
EDGE 2 0.403452 0.157380 0.500000
EDGE 2 0.418227 0.148302 0.177008
ATOM 3 4 0.368451 0.063276 0.500000
EDGE 3 0.305174 -0.063276 0.500000
EDGE 3 0.403452 0.157380 0.500000
EDGE 3 0.418227 0.148302 0.177008
EDGE 3 0.418227 0.148302 0.822992
ATOM 4 4 0.403452 0.157380 0.500000
EDGE 4 0.403452 0.246072 0.500000
EDGE 4 0.510109 0.204323 0.342899
EDGE 4 0.368451 0.063276 0.500000
EDGE 4 0.510109 0.204323 0.657101

#MMJT_TO_anneal_parms 33 28.541474010 8.363547438 0.418226578 0.148301678 0.177007777 0.510109001 0.204322885 0.342899042 0.368450726 0.063276257 0.403452015 0.157380341 0.398972650 0.121800975 0.200122514 0.176016254 0.488598709 0.172195862 0.175966403 0.389579086 0.087743766 0.315403627 0.531126530 0.183872807 0.269768038 0.324051880 0.452557116 0.182383422 0.378185863 0.321244896 0.345851082 0.097038206 0.185643143 0.999274931
# Graph Descriptor
# 191
# 4
# 0 0 15 15 
# 10
# 0 33 0
# 0 47 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 47 1
# 1 0 3
# 2 12 2
# 2 0 3
# 3 24 3

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_4_6665_2D_Tmin
  GROUP P6/mmm
  CELL 28.5415 28.5415 8.3635 90.0000 90.0000 120.0000

ATOM 1 4 0.418227 0.148302 0.177008
  EDGE 1 0.418227 0.148302 -0.177008
  EDGE 1 0.418227 0.269925 0.177008
  EDGE 1 0.510109 0.204323 0.342899
  EDGE 1 0.368451 0.063276 0.500000

ATOM 2 4 0.510109 0.204323 0.342899
  EDGE 2 0.510109 0.204323 0.657101
  EDGE 2 0.510109 0.305786 0.342899
  EDGE 2 0.403452 0.157380 0.500000
  EDGE 2 0.418227 0.148302 0.177008

ATOM 3 4 0.368451 0.063276 0.500000
  EDGE 3 0.305174 -0.063276 0.500000
  EDGE 3 0.403452 0.157380 0.500000
  EDGE 3 0.418227 0.148302 0.177008
  EDGE 3 0.418227 0.148302 0.822992

ATOM 4 4 0.403452 0.157380 0.500000
  EDGE 4 0.403452 0.246072 0.500000
  EDGE 4 0.510109 0.204323 0.342899
  EDGE 4 0.368451 0.063276 0.500000
  EDGE 4 0.510109 0.204323 0.657101

END
# Coordination sequences
# 1: 1 4 9 14 20 29 33 33 41 53 57 56 59 61 58 54 
# 2: 1 4 6 7 13 23 30 34 36 42 54 59 58 60 63 60 
# 3: 1 4 10 16 20 24 30 42 46 42 52 64 67 64 54 48 
# 4: 1 4 6 8 16 26 28 30 40 50 52 52 57 58 56 52 
# Vertex symbols
# 1: 4.4.4.8.6_{3}.0
# 2: 3.4.4.4.4.5
# 3: 4.8.4.8.5.24_{243}
# 4: 3.6_{4}.4.4.4.4