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191L_4_7052

Structure Data

Name

191L_4_7052

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

2.307

UC volume (Å³)

31205.309

avg. TD₁₀

Lattice Parameters

35.443

28.684

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 5 2 52 48
VS T1	3.24.4.4.4.4
CS T2	1 4 6 6 6 6 6 6 6 6 6 6 5 2 49 46
VS T2	3.24.4.4.4.4
CS T3	1 4 6 6 6 6 6 6 6 6 6 6 5 2 43 51
VS T3	3.24.4.4.4.4

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_7052_2D_bgbmin.cif
# energy = 0.428108
#FD = 2.31 T-atoms/1000 Angstroms^3

_cell_length_a           35.4427
_cell_length_b           35.4427
_cell_length_c           28.6843
_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 0.32304 0.12491 0.44793
O O_11_1 0.30332 0.11743 0.50000
O O_11_2 0.31241 0.15621 0.41846
O O_12_1 0.30320 0.08152 0.41992
O O_13_1 0.37414 0.14556 0.45345
Si Si2 0.29841 0.04216 0.44837
O O_22_1 0.27842 0.03979 0.50000
O O_22_2 0.26737 0.00000 0.41850
O O_24_1 0.34509 0.04672 0.45413
Si Si3 0.40357 0.15761 0.50000
O O_33_1 0.43149 0.21575 0.50000
O O_34_1 0.41782 0.11170 0.50000
Si Si4 0.37337 0.05076 0.50000
O O_44_1 0.37209 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.428108

_iza_sc_FrameworkDensity = 2.307292

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 5 2 43 51 
1 4 6 6 6 6 6 6 6 6 6 6 5 2 52 48 
1 4 6 6 6 6 6 6 6 6 6 6 5 2 49 46 
1 4 6 6 6 6 6 6 6 6 6 6 5 2 43 51

loop_
_iza_sc_VertexSymbols
3.24.4.4.4.4
3.24.4.4.4.4
3.24.4.4.4.4
3.24.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.323040 0.124907 0.447932
EDGE 1 0.323040 0.124907 0.552068
EDGE 1 0.323040 0.198134 0.447932
EDGE 1 0.298412 0.042161 0.448372
EDGE 1 0.403570 0.157605 0.500000
ATOM 2 4 0.298412 0.042161 0.448372
EDGE 2 0.298412 0.042161 0.551628
EDGE 2 0.256251 -0.042161 0.448372
EDGE 2 0.373369 0.050760 0.500000
EDGE 2 0.323040 0.124907 0.447932
ATOM 3 4 0.403570 0.157605 0.500000
EDGE 3 0.403570 0.245965 0.500000
EDGE 3 0.373369 0.050760 0.500000
EDGE 3 0.323040 0.124907 0.447932
EDGE 3 0.323040 0.124907 0.552068
ATOM 4 4 0.373369 0.050760 0.500000
EDGE 4 0.322609 -0.050760 0.500000
EDGE 4 0.298412 0.042161 0.448372
EDGE 4 0.403570 0.157605 0.500000
EDGE 4 0.298412 0.042161 0.551628

#MMJT_TO_anneal_parms 33 35.442743316 28.684319893 0.323040476 0.124906832 0.447932390 0.298412161 0.042160748 0.448371899 0.403570046 0.157605099 0.373369067 0.050760161 0.303319786 0.117430436 0.156206778 0.418461472 0.303200074 0.081516198 0.419919205 0.374135150 0.145564380 0.453453237 0.278421171 0.039785346 0.267367530 0.418497430 0.345091088 0.046720656 0.454129648 0.215746178 0.417822923 0.111704072 0.372087169 0.428107500
# Graph Descriptor
# 191
# 4
# 0 0 15 15 
# 10
# 0 34 0
# 0 47 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 49 1
# 1 0 3
# 2 24 2
# 2 0 3
# 3 12 3

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_4_7052_2D_Tmin
  GROUP P6/mmm
  CELL 35.4427 35.4427 28.6843 90.0000 90.0000 120.0000

ATOM 1 4 0.323040 0.124907 0.447932
  EDGE 1 0.323040 0.124907 0.552068
  EDGE 1 0.323040 0.198134 0.447932
  EDGE 1 0.298412 0.042161 0.448372
  EDGE 1 0.403570 0.157605 0.500000

ATOM 2 4 0.298412 0.042161 0.448372
  EDGE 2 0.298412 0.042161 0.551628
  EDGE 2 0.256251 -0.042161 0.448372
  EDGE 2 0.373369 0.050760 0.500000
  EDGE 2 0.323040 0.124907 0.447932

ATOM 3 4 0.403570 0.157605 0.500000
  EDGE 3 0.403570 0.245965 0.500000
  EDGE 3 0.373369 0.050760 0.500000
  EDGE 3 0.323040 0.124907 0.447932
  EDGE 3 0.323040 0.124907 0.552068

ATOM 4 4 0.373369 0.050760 0.500000
  EDGE 4 0.322609 -0.050760 0.500000
  EDGE 4 0.298412 0.042161 0.448372
  EDGE 4 0.403570 0.157605 0.500000
  EDGE 4 0.298412 0.042161 0.551628

END
# Coordination sequences
# 1: 1 4 6 6 6 6 6 6 6 6 6 6 5 2 43 51 
# 2: 1 4 6 6 6 6 6 6 6 6 6 6 5 2 52 48 
# 3: 1 4 6 6 6 6 6 6 6 6 6 6 5 2 49 46 
# 4: 1 4 6 6 6 6 6 6 6 6 6 6 5 2 43 51 
# Vertex symbols
# 1: 3.24.4.4.4.4
# 2: 3.24.4.4.4.4
# 3: 3.24.4.4.4.4
# 4: 3.24.4.4.4.4