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191L_5_102224

Structure Data

Name

191L_5_102224

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

13.067

UC volume (Å³)

7346.797

avg. TD₁₀

153

Lattice Parameters

28.557

10.403

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 21 20 18 19 18 14 14 18 18 14 14 18
VS T1	4.5.4.6.4.6
CS T2	1 4 8 12 15 17 19 18 14 14 18 18 14 14 18 18
VS T2	4.4.4.6.4.6
CS T3	1 4 8 13 18 20 20 18 16 18 19 16 15 18 18 14
VS T3	4.4.4.4.6.6_{4}
CS T4	1 4 10 16 19 19 17 18 19 16 15 18 18 14 14 18
VS T4	4.6.4.6.5.12_{24}
CS T5	1 4 10 16 19 20 20 17 15 18 18 14 14 18 18 14
VS T5	4.5.4.8_{2}.6.6_{3}

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_5_102224_1D_bgbmin.cif
# energy = 0.998974
#FD = 13.07 T-atoms/1000 Angstroms^3

_cell_length_a           28.5566
_cell_length_b           28.5566
_cell_length_c           10.4029
_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 0.47410 0.06051 0.13227
O O_11_1 0.47624 0.08645 0.00000
O O_11_2 0.52631 0.05261 0.13945
O O_11_3 0.42125 0.00000 0.13120
O O_12_1 0.47348 0.10864 0.21833
Si Si2 0.49419 0.15595 0.33272
O O_22_1 0.49695 0.15283 0.50000
O O_23_1 0.42911 0.12265 0.30744
O O_24_1 0.55163 0.20565 0.23920
Si Si3 0.41938 0.05784 0.36052
O O_33_1 0.39886 0.05844 0.50000
O O_33_2 0.36606 0.00000 0.31060
O O_35_1 0.47765 0.05098 0.37788
Si Si4 0.59405 0.18811 0.17102
O O_44_1 0.59029 0.18059 0.00000
O O_45_1 0.56821 0.13642 0.25955
Si Si5 0.54370 0.08740 0.36917
O O_55_1 0.55916 0.11833 0.50000

_iza_sc_Energy_eV_TO2 = 0.998974

_iza_sc_FrameworkDensity = 13.066868

_iza_sc_avgTD10 = 151.625

loop_
_iza_sc_CoordinationSequence
1 4 9 16 21 20 18 19 18 14 14 18 18 14 14 18 
1 4 10 16 19 20 20 17 15 18 18 14 14 18 18 14 
1 4 8 12 15 17 19 18 14 14 18 18 14 14 18 18 
1 4 10 16 19 19 17 18 19 16 15 18 18 14 14 18 
1 4 8 13 18 20 20 18 16 18 19 16 15 18 18 14

loop_
_iza_sc_VertexSymbols
4.5.4.6.4.6
4.5.4.8_{2}.6.6_{3}
4.4.4.6.4.6
4.6.4.6.5.12_{24}
4.4.4.4.6.6_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.474096 0.060512 0.132274
EDGE 1 0.474096 0.060512 -0.132274
EDGE 1 0.586417 0.060512 0.132274
EDGE 1 0.413583 -0.060512 0.132274
EDGE 1 0.494185 0.155946 0.332724
ATOM 2 4 0.494185 0.155946 0.332724
EDGE 2 0.494185 0.155946 0.667276
EDGE 2 0.419383 0.057841 0.360525
EDGE 2 0.594054 0.188109 0.171017
EDGE 2 0.474096 0.060512 0.132274
ATOM 3 4 0.419383 0.057841 0.360525
EDGE 3 0.419383 0.057841 0.639475
EDGE 3 0.361542 -0.057841 0.360525
EDGE 3 0.543700 0.087401 0.369174
EDGE 3 0.494185 0.155946 0.332724
ATOM 4 4 0.594054 0.188109 0.171017
EDGE 4 0.594054 0.188109 -0.171017
EDGE 4 0.543700 0.087401 0.369174
EDGE 4 0.494185 0.155946 0.332724
EDGE 4 0.661760 0.155946 0.332724
ATOM 5 4 0.543700 0.087401 0.369174
EDGE 5 0.543700 0.087401 0.630826
EDGE 5 0.419383 0.057841 0.360525
EDGE 5 0.594054 0.188109 0.171017
EDGE 5 0.638458 0.057841 0.360525

#MMJT_TO_anneal_parms 43 28.556623365 10.402923063 0.474095596 0.060512164 0.132274395 0.494185209 0.155945671 0.332723754 0.419382737 0.057841224 0.360524572 0.188108879 0.171017305 0.087400510 0.369174350 0.476242524 0.086446952 0.052613284 0.139449767 0.421247915 0.131195562 0.473484310 0.108639432 0.218327280 0.496952828 0.152834821 0.429107948 0.122645846 0.307436599 0.551631748 0.205646796 0.239199033 0.398858503 0.058440534 0.366056287 0.310604739 0.477651767 0.050979366 0.377877579 0.180588124 0.136421721 0.259545753 0.118326186 0.998974276
# Graph Descriptor
# 191
# 5
# 0 0 0 18 18 
# 13
# 0 33 0
# 0 46 0
# 0 49 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 49 2
# 2 0 4
# 3 21 3
# 3 0 4
# 4 22 4

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_5_102224_1D_Tmin
  GROUP P6/mmm
  CELL 28.5566 28.5566 10.4029 90.0000 90.0000 120.0000

ATOM 1 4 0.474096 0.060512 0.132274
  EDGE 1 0.474096 0.060512 -0.132274
  EDGE 1 0.586417 0.060512 0.132274
  EDGE 1 0.413583 -0.060512 0.132274
  EDGE 1 0.494185 0.155946 0.332724

ATOM 2 4 0.494185 0.155946 0.332724
  EDGE 2 0.494185 0.155946 0.667276
  EDGE 2 0.419383 0.057841 0.360525
  EDGE 2 0.594054 0.188109 0.171017
  EDGE 2 0.474096 0.060512 0.132274

ATOM 3 4 0.419383 0.057841 0.360525
  EDGE 3 0.419383 0.057841 0.639475
  EDGE 3 0.361542 -0.057841 0.360525
  EDGE 3 0.543700 0.087401 0.369174
  EDGE 3 0.494185 0.155946 0.332724

ATOM 4 4 0.594054 0.188109 0.171017
  EDGE 4 0.594054 0.188109 -0.171017
  EDGE 4 0.543700 0.087401 0.369174
  EDGE 4 0.494185 0.155946 0.332724
  EDGE 4 0.661760 0.155946 0.332724

ATOM 5 4 0.543700 0.087401 0.369174
  EDGE 5 0.543700 0.087401 0.630826
  EDGE 5 0.419383 0.057841 0.360525
  EDGE 5 0.594054 0.188109 0.171017
  EDGE 5 0.638458 0.057841 0.360525

END
# Coordination sequences
# 1: 1 4 9 16 21 20 18 19 18 14 14 18 18 14 14 18 
# 2: 1 4 10 16 19 20 20 17 15 18 18 14 14 18 18 14 
# 3: 1 4 8 12 15 17 19 18 14 14 18 18 14 14 18 18 
# 4: 1 4 10 16 19 19 17 18 19 16 15 18 18 14 14 18 
# 5: 1 4 8 13 18 20 20 18 16 18 19 16 15 18 18 14 
# Vertex symbols
# 1: 4.5.4.6.4.6
# 2: 4.5.4.8_{2}.6.6_{3}
# 3: 4.4.4.6.4.6
# 4: 4.6.4.6.5.12_{24}
# 5: 4.4.4.4.6.6_{4}