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191L_6_774524

Structure Data

Name

191L_6_774524

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

11.686

UC volume (Å³)

11295.240

avg. TD₁₀

175

Lattice Parameters

32.087

12.668

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 10 17 24 23 19 21 25 23 19 21 25 23 19
VS T1	4.4.4.4.4.8
CS T2	1 4 8 12 15 17 20 23 23 21 21 23 23 21 21 23
VS T2	3.4.4.6.6.6
CS T3	1 4 9 16 20 22 24 23 21 21 23 23 21 21 23 23
VS T3	3.8_{2}.4.8.6.6
CS T4	1 4 8 15 16 17 21 25 23 19 21 25 23 19 21 25
VS T4	3.3.6.0.6_{2}.8
CS T5	1 4 9 12 12 14 18 23 25 21 19 23 25 21 19 23
VS T5	3.4.6.6_{2}.6.6_{2}
CS T6	1 4 9 16 22 23 21 21 23 23 21 21 23 23 21 21
VS T6	4.6.4.8.4.0

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_774524_1D_bgbmin.cif
# energy = 0.999714
#FD = 11.69 T-atoms/1000 Angstroms^3

_cell_length_a           32.0872
_cell_length_b           32.0872
_cell_length_c           12.6678
_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 0.48109 0.05399 0.11745
O O_11_1 0.48017 0.04537 0.00000
O O_11_2 0.53858 0.07716 0.13831
O O_11_3 0.45142 0.00000 0.15892
O O_12_1 0.45141 0.08407 0.11814
Si Si2 0.39183 0.06280 0.12817
O O_22_1 0.38063 0.07331 0.00000
O O_22_2 0.35958 0.00000 0.14654
O O_23_1 0.39129 0.10342 0.24197
Si Si3 0.42746 0.13103 0.36920
O O_33_1 0.41606 0.14284 0.50000
O O_34_1 0.40597 0.08229 0.39704
O O_35_1 0.48637 0.15056 0.34150
Si Si4 0.41647 0.04476 0.38324
O O_44_1 0.43158 0.04274 0.50000
O O_44_2 0.36643 0.00000 0.35202
O O_45_1 0.45947 0.05803 0.29733
Si Si5 0.50564 0.11257 0.30390
O O_55_1 0.56576 0.13151 0.28765
O O_56_1 0.50776 0.09131 0.39507
Si Si6 0.52731 0.05463 0.38915
O O_66_1 0.50000 0.00000 0.33190
O O_66_2 0.52142 0.04284 0.50000

_iza_sc_Energy_eV_TO2 = 0.999714

_iza_sc_FrameworkDensity = 11.686394

_iza_sc_avgTD10 = 173.818

loop_
_iza_sc_CoordinationSequence
1 4 7 10 17 24 23 19 21 25 23 19 21 25 23 19 
1 4 9 16 22 23 21 21 23 23 21 21 23 23 21 21 
1 4 9 16 20 22 24 23 21 21 23 23 21 21 23 23 
1 4 8 12 15 17 20 23 23 21 21 23 23 21 21 23 
1 4 8 15 16 17 21 25 23 19 21 25 23 19 21 25 
1 4 9 12 12 14 18 23 25 21 19 23 25 21 19 23

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.8
4.6.4.8.4.0
3.8_{2}.4.8.6.6
3.4.4.6.6.6
3.3.6.0.6_{2}.8
3.4.6.6_{2}.6.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.481092 0.053993 0.117447
EDGE 1 0.481092 0.053993 -0.117447
EDGE 1 0.572900 0.053993 0.117447
EDGE 1 0.427100 -0.053993 0.117447
EDGE 1 0.391829 0.062800 0.128174
ATOM 2 4 0.391829 0.062800 0.128174
EDGE 2 0.391829 0.062800 -0.128174
EDGE 2 0.329029 -0.062800 0.128174
EDGE 2 0.427463 0.131031 0.369196
EDGE 2 0.481092 0.053993 0.117447
ATOM 3 4 0.427463 0.131031 0.369196
EDGE 3 0.427463 0.131031 0.630804
EDGE 3 0.416470 0.044761 0.383244
EDGE 3 0.505640 0.112566 0.303903
EDGE 3 0.391829 0.062800 0.128174
ATOM 4 4 0.416470 0.044761 0.383244
EDGE 4 0.416470 0.044761 0.616756
EDGE 4 0.371710 -0.044761 0.383244
EDGE 4 0.505640 0.112566 0.303903
EDGE 4 0.427463 0.131031 0.369196
ATOM 5 4 0.505640 0.112566 0.303903
EDGE 5 0.606926 0.112566 0.303903
EDGE 5 0.527315 0.054629 0.389146
EDGE 5 0.427463 0.131031 0.369196
EDGE 5 0.416470 0.044761 0.383244
ATOM 6 4 0.527315 0.054629 0.389146
EDGE 6 0.472685 -0.054629 0.389146
EDGE 6 0.527315 0.054629 0.610854
EDGE 6 0.505640 0.112566 0.303903
EDGE 6 0.606926 0.112566 0.303903

#MMJT_TO_anneal_parms 57 32.087179130 12.667756664 0.481092304 0.053992558 0.117447438 0.391829475 0.062800492 0.128173679 0.427463322 0.131030741 0.369195525 0.416470493 0.044760576 0.383243858 0.505640001 0.112566186 0.303903047 0.054629170 0.389145512 0.480168580 0.045374507 0.077162084 0.138312361 0.451424769 0.158923244 0.451410594 0.084069659 0.118138836 0.380630266 0.073307192 0.359577903 0.146537306 0.391291530 0.103418875 0.241971441 0.416060941 0.142844028 0.405974542 0.082293198 0.397040517 0.486368245 0.150559652 0.341503844 0.431577483 0.042738115 0.366427284 0.352022393 0.459471854 0.058026103 0.297328083 0.131512645 0.287650903 0.507757692 0.091313083 0.395069599 0.331895977 0.042835601 0.999714198
# Graph Descriptor
# 191
# 6
# 0 0 0 0 0 18 
# 17
# 0 33 0
# 0 46 0
# 0 49 0
# 0 0 1
# 1 33 1
# 1 49 1
# 1 0 2
# 2 34 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 49 3
# 3 0 4
# 4 46 4
# 4 0 5
# 5 6 5
# 5 22 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_774524_1D_Tmin
  GROUP P6/mmm
  CELL 32.0872 32.0872 12.6678 90.0000 90.0000 120.0000

ATOM 1 4 0.481092 0.053993 0.117447
  EDGE 1 0.481092 0.053993 -0.117447
  EDGE 1 0.572900 0.053993 0.117447
  EDGE 1 0.427100 -0.053993 0.117447
  EDGE 1 0.391829 0.062800 0.128174

ATOM 2 4 0.391829 0.062800 0.128174
  EDGE 2 0.391829 0.062800 -0.128174
  EDGE 2 0.329029 -0.062800 0.128174
  EDGE 2 0.427463 0.131031 0.369196
  EDGE 2 0.481092 0.053993 0.117447

ATOM 3 4 0.427463 0.131031 0.369196
  EDGE 3 0.427463 0.131031 0.630804
  EDGE 3 0.416470 0.044761 0.383244
  EDGE 3 0.505640 0.112566 0.303903
  EDGE 3 0.391829 0.062800 0.128174

ATOM 4 4 0.416470 0.044761 0.383244
  EDGE 4 0.416470 0.044761 0.616756
  EDGE 4 0.371710 -0.044761 0.383244
  EDGE 4 0.505640 0.112566 0.303903
  EDGE 4 0.427463 0.131031 0.369196

ATOM 5 4 0.505640 0.112566 0.303903
  EDGE 5 0.606926 0.112566 0.303903
  EDGE 5 0.527315 0.054629 0.389146
  EDGE 5 0.427463 0.131031 0.369196
  EDGE 5 0.416470 0.044761 0.383244

ATOM 6 4 0.527315 0.054629 0.389146
  EDGE 6 0.472685 -0.054629 0.389146
  EDGE 6 0.527315 0.054629 0.610854
  EDGE 6 0.505640 0.112566 0.303903
  EDGE 6 0.606926 0.112566 0.303903

END
# Coordination sequences
# 1: 1 4 7 10 17 24 23 19 21 25 23 19 21 25 23 19 
# 2: 1 4 9 16 22 23 21 21 23 23 21 21 23 23 21 21 
# 3: 1 4 9 16 20 22 24 23 21 21 23 23 21 21 23 23 
# 4: 1 4 8 12 15 17 20 23 23 21 21 23 23 21 21 23 
# 5: 1 4 8 15 16 17 21 25 23 19 21 25 23 19 21 25 
# 6: 1 4 9 12 12 14 18 23 25 21 19 23 25 21 19 23 
# Vertex symbols
# 1: 4.4.4.4.4.8
# 2: 4.6.4.8.4.0
# 3: 3.8_{2}.4.8.6.6
# 4: 3.4.4.6.6.6
# 5: 3.3.6.0.6_{2}.8
# 6: 3.4.6.6_{2}.6.6_{2}