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191L_6_2479570

Structure Data

Name

191L_6_2479570

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

18.192

UC volume (Å³)

4617.484

avg. TD₁₀

203

Lattice Parameters

23.944

9.300

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 16 23 29 27 24 28 29 19 15 24 27 18 15
VS T1	4.5.4.5.6_{2}.12
CS T2	1 4 8 14 21 27 28 24 22 25 24 18 18 24 24 18
VS T2	3.4.5.6_{2}.6_{3}.8_{2}
CS T3	1 4 12 23 27 25 28 29 19 15 24 27 18 15 24 27
VS T3	5.6.5.6.6_{2}.8_{4}
CS T4	1 4 8 14 20 25 27 28 26 20 19 24 24 18 18 24
VS T4	3.8_{2}.3.8_{2}.6_{2}.8_{4}
CS T5	1 4 8 15 19 30 28 23 19 25 24 19 16 25 24 19
VS T5	3.5.3.5.6_{2}.8_{4}
CS T6	1 4 12 20 29 33 24 18 24 27 18 15 24 27 18 15
VS T6	5.6_{2}.5.6_{2}.6_{2}.6_{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_6_2479570_1D_bgbmin.cif
# energy = 0.999395
#FD = 18.19 T-atoms/1000 Angstroms^3

_cell_length_a           23.9437
_cell_length_b           23.9437
_cell_length_c           9.3002
_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 0.40713 0.09517 0.15684
O O_11_1 0.37551 0.06666 0.00000
O O_12_1 0.46659 0.06590 0.20054
O O_14_1 0.35047 0.11042 0.26193
O O_15_1 0.44902 0.16659 0.13854
Si Si2 0.54649 0.09298 0.16621
O O_22_1 0.56369 0.12738 0.00000
O O_23_1 0.56668 0.13336 0.31169
Si Si3 0.60204 0.20407 0.33677
O O_33_1 0.61672 0.23345 0.50000
O O_36_1 0.57851 0.23424 0.22290
Si Si4 0.34620 0.17310 0.33789
O O_44_1 0.31275 0.15637 0.50000
O O_45_1 0.41362 0.20681 0.36653
Si Si5 0.44834 0.22417 0.22629
O O_56_1 0.50558 0.25279 0.28956
Si Si6 0.55023 0.27511 0.16979
O O_66_1 0.53323 0.26661 0.00000

_iza_sc_Energy_eV_TO2 = 0.999395

_iza_sc_FrameworkDensity = 18.191629

_iza_sc_avgTD10 = 201.571

loop_
_iza_sc_CoordinationSequence
1 4 8 14 21 27 28 24 22 25 24 18 18 24 24 18 
1 4 10 16 23 29 27 24 28 29 19 15 24 27 18 15 
1 4 12 23 27 25 28 29 19 15 24 27 18 15 24 27 
1 4 8 14 20 25 27 28 26 20 19 24 24 18 18 24 
1 4 8 15 19 30 28 23 19 25 24 19 16 25 24 19 
1 4 12 20 29 33 24 18 24 27 18 15 24 27 18 15

loop_
_iza_sc_VertexSymbols
3.4.5.6_{2}.6_{3}.8_{2}
4.5.4.5.6_{2}.12
5.6.5.6.6_{2}.8_{4}
3.8_{2}.3.8_{2}.6_{2}.8_{4}
3.5.3.5.6_{2}.8_{4}
5.6_{2}.5.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.407129 0.095170 0.156836
EDGE 1 0.407129 0.095170 -0.156836
EDGE 1 0.546489 0.092979 0.166207
EDGE 1 0.346199 0.173099 0.337890
EDGE 1 0.448339 0.224169 0.226295
ATOM 2 4 0.546489 0.092979 0.166207
EDGE 2 0.546489 0.092979 -0.166207
EDGE 2 0.602037 0.204074 0.336774
EDGE 2 0.407129 0.095170 0.156836
EDGE 2 0.688040 0.095170 0.156836
ATOM 3 4 0.602037 0.204074 0.336774
EDGE 3 0.602037 0.204074 0.663226
EDGE 3 0.550229 0.275114 0.169792
EDGE 3 0.546489 0.092979 0.166207
EDGE 3 0.724886 0.275114 0.169792
ATOM 4 4 0.346199 0.173099 0.337890
EDGE 4 0.346199 0.173099 0.662110
EDGE 4 0.448339 0.224169 0.226295
EDGE 4 0.407129 0.095170 0.156836
EDGE 4 0.407129 0.311960 0.156836
ATOM 5 4 0.448339 0.224169 0.226295
EDGE 5 0.550229 0.275114 0.169792
EDGE 5 0.407129 0.095170 0.156836
EDGE 5 0.346199 0.173099 0.337890
EDGE 5 0.407129 0.311960 0.156836
ATOM 6 4 0.550229 0.275114 0.169792
EDGE 6 0.550229 0.275114 -0.169792
EDGE 6 0.602037 0.204074 0.336774
EDGE 6 0.448339 0.224169 0.226295
EDGE 6 0.602037 0.397963 0.336774

#MMJT_TO_anneal_parms 39 23.943713436 9.300237768 0.407129385 0.095169874 0.156835641 0.092978591 0.166206713 0.204073826 0.336773878 0.173099358 0.337889640 0.224169368 0.226294669 0.275114429 0.169791590 0.375505692 0.066655335 0.466586456 0.065899376 0.200538247 0.350474492 0.110417687 0.261928495 0.449022780 0.166594482 0.138543928 0.127375228 0.133355786 0.311694109 0.233446925 0.578513037 0.234240298 0.222903724 0.156374353 0.206807601 0.366527618 0.252790181 0.289563520 0.266612613 0.999395026
# Graph Descriptor
# 191
# 6
# 0 18 18 19 19 19 
# 12
# 0 33 0
# 0 0 1
# 0 0 3
# 0 0 4
# 1 21 1
# 1 0 2
# 2 22 2
# 2 0 5
# 3 24 3
# 3 0 4
# 4 0 5
# 5 23 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_2479570_1D_Tmin
  GROUP P6/mmm
  CELL 23.9437 23.9437 9.3002 90.0000 90.0000 120.0000

ATOM 1 4 0.407129 0.095170 0.156836
  EDGE 1 0.407129 0.095170 -0.156836
  EDGE 1 0.546489 0.092979 0.166207
  EDGE 1 0.346199 0.173099 0.337890
  EDGE 1 0.448339 0.224169 0.226295

ATOM 2 4 0.546489 0.092979 0.166207
  EDGE 2 0.546489 0.092979 -0.166207
  EDGE 2 0.602037 0.204074 0.336774
  EDGE 2 0.407129 0.095170 0.156836
  EDGE 2 0.688040 0.095170 0.156836

ATOM 3 4 0.602037 0.204074 0.336774
  EDGE 3 0.602037 0.204074 0.663226
  EDGE 3 0.550229 0.275114 0.169792
  EDGE 3 0.546489 0.092979 0.166207
  EDGE 3 0.724886 0.275114 0.169792

ATOM 4 4 0.346199 0.173099 0.337890
  EDGE 4 0.346199 0.173099 0.662110
  EDGE 4 0.448339 0.224169 0.226295
  EDGE 4 0.407129 0.095170 0.156836
  EDGE 4 0.407129 0.311960 0.156836

ATOM 5 4 0.448339 0.224169 0.226295
  EDGE 5 0.550229 0.275114 0.169792
  EDGE 5 0.407129 0.095170 0.156836
  EDGE 5 0.346199 0.173099 0.337890
  EDGE 5 0.407129 0.311960 0.156836

ATOM 6 4 0.550229 0.275114 0.169792
  EDGE 6 0.550229 0.275114 -0.169792
  EDGE 6 0.602037 0.204074 0.336774
  EDGE 6 0.448339 0.224169 0.226295
  EDGE 6 0.602037 0.397963 0.336774

END
# Coordination sequences
# 1: 1 4 8 14 21 27 28 24 22 25 24 18 18 24 24 18 
# 2: 1 4 10 16 23 29 27 24 28 29 19 15 24 27 18 15 
# 3: 1 4 12 23 27 25 28 29 19 15 24 27 18 15 24 27 
# 4: 1 4 8 14 20 25 27 28 26 20 19 24 24 18 18 24 
# 5: 1 4 8 15 19 30 28 23 19 25 24 19 16 25 24 19 
# 6: 1 4 12 20 29 33 24 18 24 27 18 15 24 27 18 15 
# Vertex symbols
# 1: 3.4.5.6_{2}.6_{3}.8_{2}
# 2: 4.5.4.5.6_{2}.12
# 3: 5.6.5.6.6_{2}.8_{4}
# 4: 3.8_{2}.3.8_{2}.6_{2}.8_{4}
# 5: 3.5.3.5.6_{2}.8_{4}
# 6: 5.6_{2}.5.6_{2}.6_{2}.6_{2}