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191L_4_2183

Structure Data

Name

191L_4_2183

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

15.295

UC volume (Å³)

6276.627

avg. TD₁₀

407

Lattice Parameters

19.110

19.847

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 22 32 45 58 68 77 87 98 109 119 130 140
VS T1	3.6.4.8_{2}.6.8_{2}
CS T2	1 4 8 14 23 33 43 53 63 76 86 94 103 113 125 137
VS T2	3.4.4.6.6.8_{2}
CS T3	1 4 9 15 22 32 43 52 60 70 83 95 105 116 127 136
VS T3	4.4.4.6_{2}.12.12
CS T4	1 4 8 14 22 32 43 54 66 78 89 99 110 120 130 140
VS T4	3.12.4.4.6.8_{2}

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_2183_2D_bgbmin.cif
# energy = 0.007278
#FD = 15.29 T-atoms/1000 Angstroms^3

_cell_length_a           19.1095
_cell_length_b           19.1095
_cell_length_c           19.8471
_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 0.34131 0.09191 0.07558
O O_11_1 0.37619 0.09808 0.00000
O O_11_2 0.30579 0.15290 0.08269
O O_11_3 0.26975 0.00000 0.08978
O O_12_1 0.41337 0.11672 0.13011
Si Si2 0.41474 0.08935 0.20730
O O_22_1 0.40504 0.00000 0.20789
O O_23_1 0.49889 0.15333 0.24383
O O_24_1 0.34070 0.08719 0.24929
Si Si3 0.51159 0.17625 0.32362
O O_33_1 0.57757 0.15514 0.35447
O O_33_2 0.54373 0.27187 0.33288
O O_34_1 0.42521 0.12403 0.36211
Si Si4 0.33506 0.09032 0.33090
O O_44_1 0.30215 0.15107 0.35128
O O_44_2 0.27430 0.00000 0.35928

_iza_sc_Energy_eV_TO2 = 0.007278

_iza_sc_FrameworkDensity = 15.294831

_iza_sc_avgTD10 = 406.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 22 32 43 52 60 70 83 95 105 116 127 136 
1 4 8 14 23 33 43 53 63 76 86 94 103 113 125 137 
1 4 9 15 22 32 45 58 68 77 87 98 109 119 130 140 
1 4 8 14 22 32 43 54 66 78 89 99 110 120 130 140

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.12.12
3.4.4.6.6.8_{2}
3.6.4.8_{2}.6.8_{2}
3.12.4.4.6.8_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.341309 0.091907 0.075581
EDGE 1 0.341309 0.091907 -0.075581
EDGE 1 0.341309 0.249401 0.075581
EDGE 1 0.249401 -0.091907 0.075581
EDGE 1 0.414736 0.089347 0.207302
ATOM 2 4 0.414736 0.089347 0.207302
EDGE 2 0.325389 -0.089347 0.207302
EDGE 2 0.511592 0.176248 0.323622
EDGE 2 0.335056 0.090316 0.330899
EDGE 2 0.341309 0.091907 0.075581
ATOM 3 4 0.511592 0.176248 0.323622
EDGE 3 0.664655 0.176248 0.323622
EDGE 3 0.511592 0.335345 0.323622
EDGE 3 0.335056 0.090316 0.330899
EDGE 3 0.414736 0.089347 0.207302
ATOM 4 4 0.335056 0.090316 0.330899
EDGE 4 0.335056 0.244739 0.330899
EDGE 4 0.244739 -0.090316 0.330899
EDGE 4 0.414736 0.089347 0.207302
EDGE 4 0.511592 0.176248 0.323622

#MMJT_TO_anneal_parms 42 19.109524203 19.847059370 0.341308535 0.091907349 0.075581293 0.414736036 0.089346634 0.207301567 0.511592313 0.176247628 0.323621846 0.335055615 0.090316390 0.330899412 0.376186614 0.098081984 0.152896871 0.082689175 0.269750548 0.089778236 0.413366638 0.116723824 0.130109400 0.405038519 0.207890725 0.498892784 0.153334436 0.243827086 0.340701583 0.087190177 0.249293420 0.155137908 0.354467637 0.271867106 0.332877683 0.425211166 0.124029355 0.362106328 0.151074967 0.351277186 0.274301639 0.359278394 0.007278089
# Graph Descriptor
# 191
# 4
# 0 0 0 0 
# 12
# 0 33 0
# 0 47 0
# 0 49 0
# 0 0 1
# 1 49 1
# 1 0 2
# 1 0 3
# 2 46 2
# 2 47 2
# 2 0 3
# 3 47 3
# 3 49 3

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_4_2183_2D_Tmin
  GROUP P6/mmm
  CELL 19.1095 19.1095 19.8471 90.0000 90.0000 120.0000

ATOM 1 4 0.341309 0.091907 0.075581
  EDGE 1 0.341309 0.091907 -0.075581
  EDGE 1 0.341309 0.249401 0.075581
  EDGE 1 0.249401 -0.091907 0.075581
  EDGE 1 0.414736 0.089347 0.207302

ATOM 2 4 0.414736 0.089347 0.207302
  EDGE 2 0.325389 -0.089347 0.207302
  EDGE 2 0.511592 0.176248 0.323622
  EDGE 2 0.335056 0.090316 0.330899
  EDGE 2 0.341309 0.091907 0.075581

ATOM 3 4 0.511592 0.176248 0.323622
  EDGE 3 0.664655 0.176248 0.323622
  EDGE 3 0.511592 0.335345 0.323622
  EDGE 3 0.335056 0.090316 0.330899
  EDGE 3 0.414736 0.089347 0.207302

ATOM 4 4 0.335056 0.090316 0.330899
  EDGE 4 0.335056 0.244739 0.330899
  EDGE 4 0.244739 -0.090316 0.330899
  EDGE 4 0.414736 0.089347 0.207302
  EDGE 4 0.511592 0.176248 0.323622

END
# Coordination sequences
# 1: 1 4 9 15 22 32 43 52 60 70 83 95 105 116 127 136 
# 2: 1 4 8 14 23 33 43 53 63 76 86 94 103 113 125 137 
# 3: 1 4 9 15 22 32 45 58 68 77 87 98 109 119 130 140 
# 4: 1 4 8 14 22 32 43 54 66 78 89 99 110 120 130 140 
# Vertex symbols
# 1: 4.4.4.6_{2}.12.12
# 2: 3.4.4.6.6.8_{2}
# 3: 3.6.4.8_{2}.6.8_{2}
# 4: 3.12.4.4.6.8_{2}