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191L_4_4187

Structure Data

Name

191L_4_4187

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

14.135

UC volume (Å³)

5942.874

avg. TD₁₀

398

Lattice Parameters

19.076

18.859

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 23 33 44 55 65 75 83 90 97 105 116 128
VS T1	3.6.4.8_{2}.6.8_{2}
CS T2	1 4 8 14 23 33 43 52 62 73 82 92 102 111 119 126
VS T2	3.12.4.4.6.8_{2}
CS T3	1 4 8 15 24 34 43 50 60 72 81 86 93 105 115 124
VS T3	3.4.4.6.6.8_{2}
CS T4	1 4 10 16 24 35 44 51 57 67 79 88 98 109 117 123
VS T4	4.6_{2}.4.6_{2}.10.12

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_4187_2D_bgbmin.cif
# energy = 0.009268
#FD = 14.13 T-atoms/1000 Angstroms^3

_cell_length_a           19.0755
_cell_length_b           19.0755
_cell_length_c           18.8588
_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 0.51010 0.17573 0.23118
O O_11_1 0.57699 0.15397 0.20197
O O_11_2 0.54351 0.27176 0.22131
O O_12_1 0.42569 0.12436 0.18755
O O_13_1 0.49300 0.15220 0.31484
Si Si2 0.33380 0.09019 0.21638
O O_22_1 0.30184 0.15092 0.19186
O O_22_2 0.27481 0.00000 0.18524
O O_23_1 0.33486 0.08670 0.30254
Si Si3 0.40659 0.08944 0.35103
O O_33_1 0.39656 0.00000 0.35402
O O_34_1 0.40203 0.11861 0.43036
Si Si4 0.34499 0.09597 0.50000
O O_44_1 0.27760 0.00000 0.50000
O O_44_2 0.30127 0.15064 0.50000

_iza_sc_Energy_eV_TO2 = 0.009268

_iza_sc_FrameworkDensity = 14.134565

_iza_sc_avgTD10 = 396.571

loop_
_iza_sc_CoordinationSequence
1 4 9 15 23 33 44 55 65 75 83 90 97 105 116 128 
1 4 8 14 23 33 43 52 62 73 82 92 102 111 119 126 
1 4 8 15 24 34 43 50 60 72 81 86 93 105 115 124 
1 4 10 16 24 35 44 51 57 67 79 88 98 109 117 123

loop_
_iza_sc_VertexSymbols
3.6.4.8_{2}.6.8_{2}
3.12.4.4.6.8_{2}
3.4.4.6.6.8_{2}
4.6_{2}.4.6_{2}.10.12

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.510104 0.175727 0.231181
EDGE 1 0.665623 0.175727 0.231181
EDGE 1 0.510104 0.334377 0.231181
EDGE 1 0.333796 0.090188 0.216380
EDGE 1 0.406595 0.089441 0.351032
ATOM 2 4 0.333796 0.090188 0.216380
EDGE 2 0.333796 0.243608 0.216380
EDGE 2 0.243608 -0.090188 0.216380
EDGE 2 0.406595 0.089441 0.351032
EDGE 2 0.510104 0.175727 0.231181
ATOM 3 4 0.406595 0.089441 0.351032
EDGE 3 0.317154 -0.089441 0.351032
EDGE 3 0.344992 0.095975 0.500000
EDGE 3 0.510104 0.175727 0.231181
EDGE 3 0.333796 0.090188 0.216380
ATOM 4 4 0.344992 0.095975 0.500000
EDGE 4 0.249017 -0.095975 0.500000
EDGE 4 0.344992 0.249017 0.500000
EDGE 4 0.406595 0.089441 0.351032
EDGE 4 0.406595 0.089441 0.648968

#MMJT_TO_anneal_parms 37 19.075508104 18.858796348 0.510103913 0.175727093 0.231181036 0.333796457 0.090188370 0.216379510 0.406594854 0.089441004 0.351031942 0.344991788 0.095974827 0.153972523 0.201973058 0.271755415 0.221313077 0.425693801 0.124359736 0.187547776 0.492996867 0.152196701 0.314844742 0.150918299 0.191858426 0.274808909 0.185237750 0.334857996 0.086695701 0.302543900 0.396557410 0.354024327 0.402027768 0.118612134 0.430363173 0.277599537 0.150635754 0.009268138
# Graph Descriptor
# 191
# 4
# 0 0 0 15 
# 11
# 0 46 0
# 0 47 0
# 0 0 1
# 0 0 2
# 1 47 1
# 1 49 1
# 1 0 2
# 2 49 2
# 2 0 3
# 3 12 3
# 3 24 3

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_4_4187_2D_Tmin
  GROUP P6/mmm
  CELL 19.0755 19.0755 18.8588 90.0000 90.0000 120.0000

ATOM 1 4 0.510104 0.175727 0.231181
  EDGE 1 0.665623 0.175727 0.231181
  EDGE 1 0.510104 0.334377 0.231181
  EDGE 1 0.333796 0.090188 0.216380
  EDGE 1 0.406595 0.089441 0.351032

ATOM 2 4 0.333796 0.090188 0.216380
  EDGE 2 0.333796 0.243608 0.216380
  EDGE 2 0.243608 -0.090188 0.216380
  EDGE 2 0.406595 0.089441 0.351032
  EDGE 2 0.510104 0.175727 0.231181

ATOM 3 4 0.406595 0.089441 0.351032
  EDGE 3 0.317154 -0.089441 0.351032
  EDGE 3 0.344992 0.095975 0.500000
  EDGE 3 0.510104 0.175727 0.231181
  EDGE 3 0.333796 0.090188 0.216380

ATOM 4 4 0.344992 0.095975 0.500000
  EDGE 4 0.249017 -0.095975 0.500000
  EDGE 4 0.344992 0.249017 0.500000
  EDGE 4 0.406595 0.089441 0.351032
  EDGE 4 0.406595 0.089441 0.648968

END
# Coordination sequences
# 1: 1 4 9 15 23 33 44 55 65 75 83 90 97 105 116 128 
# 2: 1 4 8 14 23 33 43 52 62 73 82 92 102 111 119 126 
# 3: 1 4 8 15 24 34 43 50 60 72 81 86 93 105 115 124 
# 4: 1 4 10 16 24 35 44 51 57 67 79 88 98 109 117 123 
# Vertex symbols
# 1: 3.6.4.8_{2}.6.8_{2}
# 2: 3.12.4.4.6.8_{2}
# 3: 3.4.4.6.6.8_{2}
# 4: 4.6_{2}.4.6_{2}.10.12