Viewer

191L_5_161434

Structure Data

Name

191L_5_161434

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.35

FD (T/1000 Å³)

2.889

UC volume (Å³)

24918.834

avg. TD₁₀

143

Lattice Parameters

29.694

32.634

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 12 16 12 12 16 24 18 22 24 28 40 44 40
VS T1	3.4.4.16_{8}.4.16_{8}
CS T2	1 4 5 8 8 12 20 18 22 18 26 26 26 36 32 42
VS T2	3.4.3.16_{4}.3.16_{4}
CS T3	1 4 5 6 10 12 16 20 20 22 22 26 30 30 36 36
VS T3	3.4.3.16_{4}.3.16_{4}
CS T4	1 4 9 8 10 16 16 20 16 24 22 26 32 28 44 42
VS T4	4.16_{8}.4.16_{8}.4.30_{2048}

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_5_161434_1D_bgbmin.cif
# energy = 0.350560
#FD = 2.89 T-atoms/1000 Angstroms^3

_cell_length_a           29.6935
_cell_length_b           29.6935
_cell_length_c           32.6343
_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 0.43096 0.12849 0.45585
O O_11_1 0.44150 0.15103 0.50000
O O_12_1 0.36456 0.09240 0.45759
O O_13_1 0.46237 0.09316 0.45770
O O_14_1 0.45816 0.18408 0.43079
Si Si2 0.34705 0.05779 0.50000
O O_22_1 0.29296 0.00000 0.50000
O O_23_1 0.39057 0.04654 0.50000
Si Si3 0.44544 0.05824 0.50000
O O_33_1 0.44139 0.00000 0.50000
Si Si4 0.48796 0.24398 0.44874
O O_44_1 0.49443 0.24722 0.50000
O O_45_1 0.54639 0.27319 0.42946
Si Si5 0.60344 0.30172 0.45082
O O_55_1 0.63718 0.27436 0.43785
O O_55_2 0.59738 0.29869 0.50000

_iza_sc_Energy_eV_TO2 = 0.350560

_iza_sc_FrameworkDensity = 2.889389

_iza_sc_avgTD10 = 141.667

loop_
_iza_sc_CoordinationSequence
1 4 5 8 8 12 20 18 22 18 26 26 26 36 32 42 
1 4 5 6 10 12 16 20 20 22 22 26 30 30 36 36 
1 4 5 6 10 12 16 20 20 22 22 26 30 30 36 36 
1 4 9 8 10 16 16 20 16 24 22 26 32 28 44 42 
1 4 7 12 16 12 12 16 24 18 22 24 28 40 44 40

loop_
_iza_sc_VertexSymbols
3.4.3.16_{4}.3.16_{4}
3.4.3.16_{4}.3.16_{4}
3.4.3.16_{4}.3.16_{4}
4.16_{8}.4.16_{8}.4.30_{2048}
3.4.4.16_{8}.4.16_{8}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.430960 0.128489 0.455848
EDGE 1 0.430960 0.128489 0.544152
EDGE 1 0.347050 0.057788 0.500000
EDGE 1 0.445437 0.058236 0.500000
EDGE 1 0.487962 0.243981 0.448745
ATOM 2 4 0.347050 0.057788 0.500000
EDGE 2 0.289262 -0.057788 0.500000
EDGE 2 0.445437 0.058236 0.500000
EDGE 2 0.430960 0.128489 0.455848
EDGE 2 0.430960 0.128489 0.544152
ATOM 3 4 0.445437 0.058236 0.500000
EDGE 3 0.387201 -0.058236 0.500000
EDGE 3 0.430960 0.128489 0.455848
EDGE 3 0.347050 0.057788 0.500000
EDGE 3 0.430960 0.128489 0.544152
ATOM 4 4 0.487962 0.243981 0.448745
EDGE 4 0.487962 0.243981 0.551255
EDGE 4 0.603440 0.301720 0.450818
EDGE 4 0.430960 0.128489 0.455848
EDGE 4 0.430960 0.302471 0.455848
ATOM 5 4 0.603440 0.301720 0.450818
EDGE 5 0.698280 0.301720 0.450818
EDGE 5 0.603440 0.301720 0.549182
EDGE 5 0.487962 0.243981 0.448745
EDGE 5 0.698280 0.396560 0.450818

#MMJT_TO_anneal_parms 34 29.693471380 32.634275086 0.430960211 0.128488957 0.455848112 0.347050475 0.057788241 0.445436927 0.058235844 0.243981099 0.448744624 0.301720004 0.450818227 0.441498847 0.151026877 0.364562679 0.092396109 0.457589056 0.462372705 0.093159598 0.457702421 0.458159050 0.184082266 0.430792752 0.292957476 0.390566979 0.046538694 0.441392622 0.247216539 0.273192885 0.429460720 0.274363871 0.437853394 0.298687905 0.350559866
# Graph Descriptor
# 191
# 5
# 0 15 15 19 19 
# 11
# 0 34 0
# 0 0 1
# 0 0 2
# 0 0 3
# 1 12 1
# 1 0 2
# 2 12 2
# 3 24 3
# 3 0 4
# 4 2 4
# 4 24 4

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_5_161434_1D_Tmin
  GROUP P6/mmm
  CELL 29.6935 29.6935 32.6343 90.0000 90.0000 120.0000

ATOM 1 4 0.430960 0.128489 0.455848
  EDGE 1 0.430960 0.128489 0.544152
  EDGE 1 0.347050 0.057788 0.500000
  EDGE 1 0.445437 0.058236 0.500000
  EDGE 1 0.487962 0.243981 0.448745

ATOM 2 4 0.347050 0.057788 0.500000
  EDGE 2 0.289262 -0.057788 0.500000
  EDGE 2 0.445437 0.058236 0.500000
  EDGE 2 0.430960 0.128489 0.455848
  EDGE 2 0.430960 0.128489 0.544152

ATOM 3 4 0.445437 0.058236 0.500000
  EDGE 3 0.387201 -0.058236 0.500000
  EDGE 3 0.430960 0.128489 0.455848
  EDGE 3 0.347050 0.057788 0.500000
  EDGE 3 0.430960 0.128489 0.544152

ATOM 4 4 0.487962 0.243981 0.448745
  EDGE 4 0.487962 0.243981 0.551255
  EDGE 4 0.603440 0.301720 0.450818
  EDGE 4 0.430960 0.128489 0.455848
  EDGE 4 0.430960 0.302471 0.455848

ATOM 5 4 0.603440 0.301720 0.450818
  EDGE 5 0.698280 0.301720 0.450818
  EDGE 5 0.603440 0.301720 0.549182
  EDGE 5 0.487962 0.243981 0.448745
  EDGE 5 0.698280 0.396560 0.450818

END
# Coordination sequences
# 1: 1 4 5 8 8 12 20 18 22 18 26 26 26 36 32 42 
# 2: 1 4 5 6 10 12 16 20 20 22 22 26 30 30 36 36 
# 3: 1 4 5 6 10 12 16 20 20 22 22 26 30 30 36 36 
# 4: 1 4 9 8 10 16 16 20 16 24 22 26 32 28 44 42 
# 5: 1 4 7 12 16 12 12 16 24 18 22 24 28 40 44 40 
# Vertex symbols
# 1: 3.4.3.16_{4}.3.16_{4}
# 2: 3.4.3.16_{4}.3.16_{4}
# 3: 3.4.3.16_{4}.3.16_{4}
# 4: 4.16_{8}.4.16_{8}.4.30_{2048}
# 5: 3.4.4.16_{8}.4.16_{8}