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191L_6_787327

Structure Data

Name

191L_6_787327

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

16.759

UC volume (Å³)

7876.536

avg. TD₁₀

196

Lattice Parameters

28.847

10.930

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 19 28 28 26 27 24 19 21 25 23 19 21 25
VS T1	3.8.4.6.8.8_{2}
CS T2	1 4 8 13 19 22 21 21 24 25 22 23 27 24 19 21
VS T2	4.4.4.8.4.8
CS T3	1 4 9 17 27 33 29 21 21 25 23 19 21 25 23 19
VS T3	3.4.6.8_{4}.6.8_{4}
CS T4	1 4 8 13 19 23 24 23 21 23 27 24 19 21 25 23
VS T4	3.4.4.8_{2}.8_{2}.12
CS T5	1 4 7 11 19 25 25 23 21 23 27 24 19 21 25 23
VS T5	3.4.4.4.8.12
CS T6	1 4 9 15 22 29 29 25 25 27 24 19 21 25 23 19
VS T6	3.6.4.8_{3}.8.8

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_787327_1D_bgbmin.cif
# energy = 0.999042
#FD = 16.76 T-atoms/1000 Angstroms^3

_cell_length_a           28.8471
_cell_length_b           28.8471
_cell_length_c           10.9295
_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 0.47738 0.05788 0.12038
O O_11_1 0.45124 0.05157 0.00000
O O_11_2 0.54230 0.08460 0.10796
O O_11_3 0.45395 0.00000 0.15627
O O_12_1 0.44254 0.08080 0.16934
Si Si2 0.41201 0.05675 0.29072
O O_22_1 0.40406 0.00000 0.34216
O O_23_1 0.35893 0.04929 0.26093
O O_24_1 0.43587 0.10097 0.38574
Si Si3 0.32766 0.05575 0.36390
O O_33_1 0.34614 0.05064 0.50000
O O_33_2 0.26593 0.00000 0.33639
O O_34_1 0.36187 0.12490 0.33016
Si Si4 0.43418 0.15287 0.36044
O O_44_1 0.44957 0.17992 0.50000
O O_45_1 0.48733 0.18470 0.24009
Si Si5 0.53256 0.16429 0.16658
O O_55_1 0.52268 0.15457 0.00000
O O_55_2 0.60032 0.20065 0.18187
O O_56_1 0.52216 0.11661 0.29315
Si Si6 0.53668 0.07336 0.35522
O O_66_1 0.50000 0.00000 0.34358
O O_66_2 0.54255 0.08510 0.50000

_iza_sc_Energy_eV_TO2 = 0.999042

_iza_sc_FrameworkDensity = 16.758526

_iza_sc_avgTD10 = 195.091

loop_
_iza_sc_CoordinationSequence
1 4 8 13 19 22 21 21 24 25 22 23 27 24 19 21 
1 4 8 13 19 23 24 23 21 23 27 24 19 21 25 23 
1 4 7 11 19 25 25 23 21 23 27 24 19 21 25 23 
1 4 9 15 22 29 29 25 25 27 24 19 21 25 23 19 
1 4 9 19 28 28 26 27 24 19 21 25 23 19 21 25 
1 4 9 17 27 33 29 21 21 25 23 19 21 25 23 19

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
3.4.4.8_{2}.8_{2}.12
3.4.4.4.8.12
3.6.4.8_{3}.8.8
3.8.4.6.8.8_{2}
3.4.6.8_{4}.6.8_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.477382 0.057884 0.120381
EDGE 1 0.477382 0.057884 -0.120381
EDGE 1 0.580502 0.057884 0.120381
EDGE 1 0.419498 -0.057884 0.120381
EDGE 1 0.412012 0.056749 0.290719
ATOM 2 4 0.412012 0.056749 0.290719
EDGE 2 0.355263 -0.056749 0.290719
EDGE 2 0.327659 0.055751 0.363902
EDGE 2 0.434182 0.152866 0.360442
EDGE 2 0.477382 0.057884 0.120381
ATOM 3 4 0.327659 0.055751 0.363902
EDGE 3 0.327659 0.055751 0.636098
EDGE 3 0.271908 -0.055751 0.363902
EDGE 3 0.434182 0.152866 0.360442
EDGE 3 0.412012 0.056749 0.290719
ATOM 4 4 0.434182 0.152866 0.360442
EDGE 4 0.434182 0.152866 0.639558
EDGE 4 0.532564 0.164286 0.166579
EDGE 4 0.412012 0.056749 0.290719
EDGE 4 0.327659 0.055751 0.363902
ATOM 5 4 0.532564 0.164286 0.166579
EDGE 5 0.532564 0.164286 -0.166579
EDGE 5 0.631722 0.164286 0.166579
EDGE 5 0.536678 0.073356 0.355222
EDGE 5 0.434182 0.152866 0.360442
ATOM 6 4 0.536678 0.073356 0.355222
EDGE 6 0.463322 -0.073356 0.355222
EDGE 6 0.536678 0.073356 0.644778
EDGE 6 0.532564 0.164286 0.166579
EDGE 6 0.631722 0.164286 0.166579

#MMJT_TO_anneal_parms 57 28.847148470 10.929535435 0.477381657 0.057883827 0.120380504 0.412011808 0.056749198 0.290719342 0.327658925 0.055750602 0.363902197 0.434181612 0.152865729 0.360442298 0.532564187 0.164286092 0.166579189 0.073356127 0.355221670 0.451238143 0.051567606 0.084601223 0.107958395 0.453950712 0.156274350 0.442538504 0.080797469 0.169343790 0.404056396 0.342155523 0.358926221 0.049291993 0.260925817 0.435869012 0.100973981 0.385743651 0.346143241 0.050640492 0.265929079 0.336391679 0.361872958 0.124897574 0.330155524 0.449573304 0.179918373 0.487329830 0.184696185 0.240090368 0.522675294 0.154570658 0.200646948 0.181867788 0.522156588 0.116609585 0.293151729 0.343584825 0.085100674 0.999041653
# Graph Descriptor
# 191
# 6
# 0 0 0 0 0 18 
# 17
# 0 33 0
# 0 46 0
# 0 49 0
# 0 0 1
# 1 49 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 49 2
# 2 0 3
# 3 34 3
# 3 0 4
# 4 33 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_787327_1D_Tmin
  GROUP P6/mmm
  CELL 28.8471 28.8471 10.9295 90.0000 90.0000 120.0000

ATOM 1 4 0.477382 0.057884 0.120381
  EDGE 1 0.477382 0.057884 -0.120381
  EDGE 1 0.580502 0.057884 0.120381
  EDGE 1 0.419498 -0.057884 0.120381
  EDGE 1 0.412012 0.056749 0.290719

ATOM 2 4 0.412012 0.056749 0.290719
  EDGE 2 0.355263 -0.056749 0.290719
  EDGE 2 0.327659 0.055751 0.363902
  EDGE 2 0.434182 0.152866 0.360442
  EDGE 2 0.477382 0.057884 0.120381

ATOM 3 4 0.327659 0.055751 0.363902
  EDGE 3 0.327659 0.055751 0.636098
  EDGE 3 0.271908 -0.055751 0.363902
  EDGE 3 0.434182 0.152866 0.360442
  EDGE 3 0.412012 0.056749 0.290719

ATOM 4 4 0.434182 0.152866 0.360442
  EDGE 4 0.434182 0.152866 0.639558
  EDGE 4 0.532564 0.164286 0.166579
  EDGE 4 0.412012 0.056749 0.290719
  EDGE 4 0.327659 0.055751 0.363902

ATOM 5 4 0.532564 0.164286 0.166579
  EDGE 5 0.532564 0.164286 -0.166579
  EDGE 5 0.631722 0.164286 0.166579
  EDGE 5 0.536678 0.073356 0.355222
  EDGE 5 0.434182 0.152866 0.360442

ATOM 6 4 0.536678 0.073356 0.355222
  EDGE 6 0.463322 -0.073356 0.355222
  EDGE 6 0.536678 0.073356 0.644778
  EDGE 6 0.532564 0.164286 0.166579
  EDGE 6 0.631722 0.164286 0.166579

END
# Coordination sequences
# 1: 1 4 8 13 19 22 21 21 24 25 22 23 27 24 19 21 
# 2: 1 4 8 13 19 23 24 23 21 23 27 24 19 21 25 23 
# 3: 1 4 7 11 19 25 25 23 21 23 27 24 19 21 25 23 
# 4: 1 4 9 15 22 29 29 25 25 27 24 19 21 25 23 19 
# 5: 1 4 9 19 28 28 26 27 24 19 21 25 23 19 21 25 
# 6: 1 4 9 17 27 33 29 21 21 25 23 19 21 25 23 19 
# Vertex symbols
# 1: 4.4.4.8.4.8
# 2: 3.4.4.8_{2}.8_{2}.12
# 3: 3.4.4.4.8.12
# 4: 3.6.4.8_{3}.8.8
# 5: 3.8.4.6.8.8_{2}
# 6: 3.4.6.8_{4}.6.8_{4}