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191L_6_695292

Structure Data

Name

191L_6_695292

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

9.287

UC volume (Å³)

14213.345

avg. TD₁₀

259

Lattice Parameters

32.151

15.877

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 10 11 8 3 47 51 61 75 86 94 105 119 128
VS T1	3.4.4.6.4.8
CS T2	1 4 11 16 10 2 33 41 53 64 69 76 94 115 122 114
VS T2	4.5.6.6.6.6
CS T3	1 4 7 10 11 8 3 40 48 56 64 73 87 103 114 116
VS T3	3.4.4.6.4.8
CS T4	1 4 7 11 10 7 4 41 44 51 65 80 88 95 109 124
VS T4	3.8.3.8.4.5
CS T5	1 4 7 8 9 9 5 1 58 66 74 85 101 114 117 115
VS T5	4.4.4.4_{2}.8.8
CS T6	1 4 7 11 12 8 1 39 45 53 68 80 87 97 113 125
VS T6	3.6.3.6.4.5

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_695292_2D_bgbmin.cif
# energy = 0.999773
#FD = 9.29 T-atoms/1000 Angstroms^3

_cell_length_a           32.1509
_cell_length_b           32.1509
_cell_length_c           15.8774
_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 0.43881 0.14032 0.39311
O O_11_1 0.42906 0.15227 0.50000
O O_12_1 0.49564 0.17196 0.34538
O O_13_1 0.43644 0.09735 0.42089
O O_14_1 0.39780 0.10493 0.30568
Si Si2 0.52979 0.14705 0.30743
O O_22_1 0.58917 0.17834 0.31196
O O_23_1 0.51426 0.10914 0.36951
O O_25_1 0.51134 0.10785 0.23043
Si Si3 0.45931 0.07776 0.37055
O O_34_1 0.42974 0.04814 0.29829
O O_36_1 0.45502 0.04541 0.41918
Si Si4 0.39727 0.05493 0.24176
O O_44_1 0.34751 0.00000 0.24207
O O_45_1 0.43379 0.06213 0.15108
Si Si5 0.48367 0.05536 0.17735
O O_55_1 0.52982 0.05964 0.11673
O O_55_2 0.46031 0.00000 0.22073
Si Si6 0.48331 0.05092 0.50000
O O_66_1 0.46412 0.00000 0.50000
O O_66_2 0.54027 0.08054 0.50000

_iza_sc_Energy_eV_TO2 = 0.999773

_iza_sc_FrameworkDensity = 9.287078

_iza_sc_avgTD10 = 257.818

loop_
_iza_sc_CoordinationSequence
1 4 7 11 10 7 4 41 44 51 65 80 88 95 109 124 
1 4 7 10 11 8 3 40 48 56 64 73 87 103 114 116 
1 4 7 11 12 8 1 39 45 53 68 80 87 97 113 125 
1 4 7 10 11 8 3 47 51 61 75 86 94 105 119 128 
1 4 7 8 9 9 5 1 58 66 74 85 101 114 117 115 
1 4 11 16 10 2 33 41 53 64 69 76 94 115 122 114

loop_
_iza_sc_VertexSymbols
3.8.3.8.4.5
3.4.4.6.4.8
3.6.3.6.4.5
3.4.4.6.4.8
4.4.4.4_{2}.8.8
4.5.6.6.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.438812 0.140318 0.393114
EDGE 1 0.438812 0.140318 0.606886
EDGE 1 0.529787 0.147047 0.307433
EDGE 1 0.459306 0.077755 0.370552
EDGE 1 0.397269 0.054925 0.241765
ATOM 2 4 0.529787 0.147047 0.307433
EDGE 2 0.617260 0.147047 0.307433
EDGE 2 0.459306 0.077755 0.370552
EDGE 2 0.483668 0.055356 0.177349
EDGE 2 0.438812 0.140318 0.393114
ATOM 3 4 0.459306 0.077755 0.370552
EDGE 3 0.397269 0.054925 0.241765
EDGE 3 0.483307 0.050922 0.500000
EDGE 3 0.438812 0.140318 0.393114
EDGE 3 0.529787 0.147047 0.307433
ATOM 4 4 0.397269 0.054925 0.241765
EDGE 4 0.342343 -0.054925 0.241765
EDGE 4 0.483668 0.055356 0.177349
EDGE 4 0.438812 0.140318 0.393114
EDGE 4 0.459306 0.077755 0.370552
ATOM 5 4 0.483668 0.055356 0.177349
EDGE 5 0.571688 0.055356 0.177349
EDGE 5 0.428312 -0.055356 0.177349
EDGE 5 0.529787 0.147047 0.307433
EDGE 5 0.397269 0.054925 0.241765
ATOM 6 4 0.483307 0.050922 0.500000
EDGE 6 0.432385 -0.050922 0.500000
EDGE 6 0.567615 0.050922 0.500000
EDGE 6 0.459306 0.077755 0.370552
EDGE 6 0.459306 0.077755 0.629448

#MMJT_TO_anneal_parms 55 32.150873876 15.877372187 0.438812196 0.140318466 0.393114109 0.529787159 0.147046788 0.307433016 0.459305726 0.077755109 0.370552418 0.397268783 0.054925460 0.241764814 0.483668020 0.055355802 0.177349417 0.483307468 0.050922040 0.429056551 0.152271457 0.495643844 0.171961841 0.345383613 0.436439411 0.097350768 0.420885788 0.397796512 0.104933924 0.305682356 0.178340080 0.311956046 0.514260014 0.109140525 0.369506216 0.511341834 0.107851447 0.230430439 0.429744428 0.048144795 0.298294457 0.455022527 0.045414119 0.419184536 0.347507945 0.242065176 0.433790037 0.062132482 0.151081802 0.059635354 0.116732300 0.460309689 0.220725238 0.464116505 0.080540004 0.999772643
# Graph Descriptor
# 191
# 6
# 0 0 0 0 0 15 
# 15
# 0 34 0
# 0 0 1
# 0 0 2
# 0 0 3
# 1 46 1
# 1 0 2
# 1 0 4
# 2 0 3
# 2 0 5
# 3 49 3
# 3 0 4
# 4 46 4
# 4 49 4
# 5 12 5
# 5 22 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_695292_2D_Tmin
  GROUP P6/mmm
  CELL 32.1509 32.1509 15.8774 90.0000 90.0000 120.0000

ATOM 1 4 0.438812 0.140318 0.393114
  EDGE 1 0.438812 0.140318 0.606886
  EDGE 1 0.529787 0.147047 0.307433
  EDGE 1 0.459306 0.077755 0.370552
  EDGE 1 0.397269 0.054925 0.241765

ATOM 2 4 0.529787 0.147047 0.307433
  EDGE 2 0.617260 0.147047 0.307433
  EDGE 2 0.459306 0.077755 0.370552
  EDGE 2 0.483668 0.055356 0.177349
  EDGE 2 0.438812 0.140318 0.393114

ATOM 3 4 0.459306 0.077755 0.370552
  EDGE 3 0.397269 0.054925 0.241765
  EDGE 3 0.483307 0.050922 0.500000
  EDGE 3 0.438812 0.140318 0.393114
  EDGE 3 0.529787 0.147047 0.307433

ATOM 4 4 0.397269 0.054925 0.241765
  EDGE 4 0.342343 -0.054925 0.241765
  EDGE 4 0.483668 0.055356 0.177349
  EDGE 4 0.438812 0.140318 0.393114
  EDGE 4 0.459306 0.077755 0.370552

ATOM 5 4 0.483668 0.055356 0.177349
  EDGE 5 0.571688 0.055356 0.177349
  EDGE 5 0.428312 -0.055356 0.177349
  EDGE 5 0.529787 0.147047 0.307433
  EDGE 5 0.397269 0.054925 0.241765

ATOM 6 4 0.483307 0.050922 0.500000
  EDGE 6 0.432385 -0.050922 0.500000
  EDGE 6 0.567615 0.050922 0.500000
  EDGE 6 0.459306 0.077755 0.370552
  EDGE 6 0.459306 0.077755 0.629448

END
# Coordination sequences
# 1: 1 4 7 11 10 7 4 41 44 51 65 80 88 95 109 124 
# 2: 1 4 7 10 11 8 3 40 48 56 64 73 87 103 114 116 
# 3: 1 4 7 11 12 8 1 39 45 53 68 80 87 97 113 125 
# 4: 1 4 7 10 11 8 3 47 51 61 75 86 94 105 119 128 
# 5: 1 4 7 8 9 9 5 1 58 66 74 85 101 114 117 115 
# 6: 1 4 11 16 10 2 33 41 53 64 69 76 94 115 122 114 
# Vertex symbols
# 1: 3.8.3.8.4.5
# 2: 3.4.4.6.4.8
# 3: 3.6.3.6.4.5
# 4: 3.4.4.6.4.8
# 5: 4.4.4.4_{2}.8.8
# 6: 4.5.6.6.6.6