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191L_3_239

Structure Data

Name

191L_3_239

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.112

UC volume (Å³)

4207.584

avg. TD₁₀

363

Lattice Parameters

19.105

13.311

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 24 33 41 47 55 63 71 80 89 98 104 109
VS T1	3.12.4.4.8_{2}.8_{2}
CS T2	1 4 9 16 23 30 38 48 59 68 74 78 82 89 101 115
VS T2	3.6.4.8_{3}.8_{2}.8_{2}
CS T3	1 4 8 14 23 32 38 43 52 65 75 79 84 92 98 104
VS T3	3.4.4.8_{3}.8_{2}.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_3_239_2D_bgbmin.cif
# energy = 0.008801
#FD = 17.11 T-atoms/1000 Angstroms^3

_cell_length_a           19.1048
_cell_length_b           19.1048
_cell_length_c           13.3112
_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 0.41312 0.09015 0.11328
O O_11_1 0.41311 0.12149 0.00000
O O_11_2 0.40150 0.00000 0.10959
O O_12_1 0.49769 0.15147 0.16894
O O_13_1 0.33979 0.08776 0.17783
Si Si2 0.51102 0.17561 0.28745
O O_22_1 0.57782 0.15565 0.33357
O O_22_2 0.54258 0.27129 0.29979
O O_23_1 0.42503 0.12346 0.34564
Si Si3 0.33477 0.09031 0.29969
O O_33_1 0.30233 0.15116 0.33150
O O_33_2 0.27392 0.00000 0.34173

_iza_sc_Energy_eV_TO2 = 0.008801

_iza_sc_FrameworkDensity = 17.111897

_iza_sc_avgTD10 = 362.333

loop_
_iza_sc_CoordinationSequence
1 4 8 14 23 32 38 43 52 65 75 79 84 92 98 104 
1 4 9 16 23 30 38 48 59 68 74 78 82 89 101 115 
1 4 8 15 24 33 41 47 55 63 71 80 89 98 104 109

loop_
_iza_sc_VertexSymbols
3.4.4.8_{3}.8_{2}.8_{2}
3.6.4.8_{3}.8_{2}.8_{2}
3.12.4.4.8_{2}.8_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.413120 0.090146 0.113280
EDGE 1 0.413120 0.090146 -0.113280
EDGE 1 0.322974 -0.090146 0.113280
EDGE 1 0.511016 0.175614 0.287448
EDGE 1 0.334766 0.090315 0.299688
ATOM 2 4 0.511016 0.175614 0.287448
EDGE 2 0.664598 0.175614 0.287448
EDGE 2 0.511016 0.335402 0.287448
EDGE 2 0.334766 0.090315 0.299688
EDGE 2 0.413120 0.090146 0.113280
ATOM 3 4 0.334766 0.090315 0.299688
EDGE 3 0.334766 0.244452 0.299688
EDGE 3 0.244452 -0.090315 0.299688
EDGE 3 0.413120 0.090146 0.113280
EDGE 3 0.511016 0.175614 0.287448

#MMJT_TO_anneal_parms 32 19.104848421 13.311178407 0.413119991 0.090145936 0.113280046 0.511016139 0.175614279 0.287448263 0.334766354 0.090314662 0.299687792 0.413114241 0.121493851 0.401502313 0.109586355 0.497689569 0.151472045 0.168941180 0.339788547 0.087760592 0.177828707 0.155647173 0.333574688 0.271291788 0.299786452 0.425034348 0.123455464 0.345640986 0.151163869 0.331502731 0.273919647 0.341730206 0.008801148
# Graph Descriptor
# 191
# 3
# 0 0 0 
# 9
# 0 33 0
# 0 49 0
# 0 0 1
# 0 0 2
# 1 46 1
# 1 47 1
# 1 0 2
# 2 47 2
# 2 49 2

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_3_239_2D_Tmin
  GROUP P6/mmm
  CELL 19.1048 19.1048 13.3112 90.0000 90.0000 120.0000

ATOM 1 4 0.413120 0.090146 0.113280
  EDGE 1 0.413120 0.090146 -0.113280
  EDGE 1 0.322974 -0.090146 0.113280
  EDGE 1 0.511016 0.175614 0.287448
  EDGE 1 0.334766 0.090315 0.299688

ATOM 2 4 0.511016 0.175614 0.287448
  EDGE 2 0.664598 0.175614 0.287448
  EDGE 2 0.511016 0.335402 0.287448
  EDGE 2 0.334766 0.090315 0.299688
  EDGE 2 0.413120 0.090146 0.113280

ATOM 3 4 0.334766 0.090315 0.299688
  EDGE 3 0.334766 0.244452 0.299688
  EDGE 3 0.244452 -0.090315 0.299688
  EDGE 3 0.413120 0.090146 0.113280
  EDGE 3 0.511016 0.175614 0.287448

END
# Coordination sequences
# 1: 1 4 8 14 23 32 38 43 52 65 75 79 84 92 98 104 
# 2: 1 4 9 16 23 30 38 48 59 68 74 78 82 89 101 115 
# 3: 1 4 8 15 24 33 41 47 55 63 71 80 89 98 104 109 
# Vertex symbols
# 1: 3.4.4.8_{3}.8_{2}.8_{2}
# 2: 3.6.4.8_{3}.8_{2}.8_{2}
# 3: 3.12.4.4.8_{2}.8_{2}