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191L_6_411227

Structure Data

Name

191L_6_411227

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

11.725

UC volume (Å³)

12281.657

avg. TD₁₀

152

Lattice Parameters

31.969

13.876

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 13 17 22 21 18 18 15 12 15 18 18 18 15
VS T1	4.4.4.5_{2}.6_{2}.8
CS T2	1 4 9 14 19 21 17 15 17 18 18 18 15 12 15 18
VS T2	3.8_{4}.5.8_{3}.5.8_{3}
CS T3	1 4 7 11 14 17 22 21 18 18 17 16 17 18 15 15
VS T3	3.6.3.6.4.5
CS T4	1 4 8 10 12 19 24 22 18 15 15 17 18 18 18 15
VS T4	3.4.5.8_{3}.5.8_{3}
CS T5	1 4 10 17 20 18 17 18 15 15 18 15 15 18 15 15
VS T5	4.5_{2}.4.8.6_{2}.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_411227_1D_bgbmin.cif
# energy = 0.999766
#FD = 11.72 T-atoms/1000 Angstroms^3

_cell_length_a           31.9688
_cell_length_b           31.9688
_cell_length_c           13.8763
_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 0.45102 0.05912 0.09984
O O_11_1 0.48309 0.07103 0.00000
O O_11_2 0.41089 0.00000 0.09119
O O_12_1 0.43144 0.10228 0.10309
O O_13_1 0.48211 0.06531 0.20135
Si Si2 0.37502 0.09255 0.10603
O O_22_1 0.35441 0.09486 0.00000
O O_24_1 0.34236 0.09513 0.20366
O O_25_1 0.36400 0.04434 0.12816
Si Si3 0.48358 0.05702 0.32111
O O_33_1 0.54098 0.08196 0.35124
O O_33_2 0.45977 0.00000 0.34897
O O_36_1 0.45498 0.08027 0.38503
Si Si4 0.32408 0.05812 0.30340
O O_44_1 0.27528 0.00000 0.30534
O O_45_1 0.35632 0.04340 0.29328
O O_46_1 0.35857 0.08519 0.39781
Si Si5 0.39175 0.04784 0.23236
O O_55_1 0.39171 0.00000 0.26426
O O_56_1 0.42738 0.09889 0.28623
Si Si6 0.42136 0.10707 0.40135
O O_66_1 0.41305 0.07632 0.50000

_iza_sc_Energy_eV_TO2 = 0.999766

_iza_sc_FrameworkDensity = 11.724869

_iza_sc_avgTD10 = 150.667

loop_
_iza_sc_CoordinationSequence
1 4 9 13 17 22 21 18 18 15 12 15 18 18 18 15 
1 4 8 10 12 19 24 22 18 15 15 17 18 18 18 15 
1 4 10 17 20 18 17 18 15 15 18 15 15 18 15 15 
1 4 7 11 14 17 22 21 18 18 17 16 17 18 15 15 
1 4 7 11 14 17 22 21 18 18 17 16 17 18 15 15 
1 4 9 14 19 21 17 15 17 18 18 18 15 12 15 18

loop_
_iza_sc_VertexSymbols
4.4.4.5_{2}.6_{2}.8
3.4.5.8_{3}.5.8_{3}
4.5_{2}.4.8.6_{2}.8
3.6.3.6.4.5
3.6.3.6.4.5
3.8_{4}.5.8_{3}.5.8_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.451017 0.059124 0.099844
EDGE 1 0.451017 0.059124 -0.099844
EDGE 1 0.391893 -0.059124 0.099844
EDGE 1 0.375021 0.092551 0.106033
EDGE 1 0.483583 0.057020 0.321105
ATOM 2 4 0.375021 0.092551 0.106033
EDGE 2 0.375021 0.092551 -0.106033
EDGE 2 0.324082 0.058118 0.303397
EDGE 2 0.391749 0.047836 0.232363
EDGE 2 0.451017 0.059124 0.099844
ATOM 3 4 0.483583 0.057020 0.321105
EDGE 3 0.573437 0.057020 0.321105
EDGE 3 0.426563 -0.057020 0.321105
EDGE 3 0.421364 0.107073 0.401351
EDGE 3 0.451017 0.059124 0.099844
ATOM 4 4 0.324082 0.058118 0.303397
EDGE 4 0.265964 -0.058118 0.303397
EDGE 4 0.391749 0.047836 0.232363
EDGE 4 0.421364 0.107073 0.401351
EDGE 4 0.375021 0.092551 0.106033
ATOM 5 4 0.391749 0.047836 0.232363
EDGE 5 0.343912 -0.047836 0.232363
EDGE 5 0.421364 0.107073 0.401351
EDGE 5 0.375021 0.092551 0.106033
EDGE 5 0.324082 0.058118 0.303397
ATOM 6 4 0.421364 0.107073 0.401351
EDGE 6 0.421364 0.107073 0.598649
EDGE 6 0.483583 0.057020 0.321105
EDGE 6 0.324082 0.058118 0.303397
EDGE 6 0.391749 0.047836 0.232363

#MMJT_TO_anneal_parms 60 31.968754165 13.876260476 0.451016701 0.059123841 0.099844103 0.375020790 0.092550861 0.106033185 0.483583307 0.057020302 0.321105198 0.324081874 0.058117796 0.303396597 0.391748516 0.047836423 0.232363120 0.421364003 0.107073268 0.401351442 0.483092764 0.071026603 0.410894756 0.091194434 0.431436893 0.102282533 0.103086159 0.482111683 0.065311706 0.201352920 0.354408621 0.094856853 0.342361898 0.095130963 0.203655737 0.363999216 0.044343706 0.128157366 0.081957330 0.351238570 0.459769744 0.348973407 0.454981484 0.080271939 0.385033104 0.275277710 0.305338311 0.356324070 0.043402971 0.293282371 0.358567484 0.085185264 0.397805509 0.391711337 0.264263012 0.427384706 0.098885625 0.286231501 0.413046343 0.076323264 0.999765918
# Graph Descriptor
# 191
# 6
# 0 0 0 0 0 0 
# 16
# 0 33 0
# 0 49 0
# 0 0 1
# 0 0 2
# 1 33 1
# 1 0 3
# 1 0 4
# 2 46 2
# 2 49 2
# 2 0 5
# 3 49 3
# 3 0 4
# 3 0 5
# 4 49 4
# 4 0 5
# 5 34 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_411227_1D_Tmin
  GROUP P6/mmm
  CELL 31.9688 31.9688 13.8763 90.0000 90.0000 120.0000

ATOM 1 4 0.451017 0.059124 0.099844
  EDGE 1 0.451017 0.059124 -0.099844
  EDGE 1 0.391893 -0.059124 0.099844
  EDGE 1 0.375021 0.092551 0.106033
  EDGE 1 0.483583 0.057020 0.321105

ATOM 2 4 0.375021 0.092551 0.106033
  EDGE 2 0.375021 0.092551 -0.106033
  EDGE 2 0.324082 0.058118 0.303397
  EDGE 2 0.391749 0.047836 0.232363
  EDGE 2 0.451017 0.059124 0.099844

ATOM 3 4 0.483583 0.057020 0.321105
  EDGE 3 0.573437 0.057020 0.321105
  EDGE 3 0.426563 -0.057020 0.321105
  EDGE 3 0.421364 0.107073 0.401351
  EDGE 3 0.451017 0.059124 0.099844

ATOM 4 4 0.324082 0.058118 0.303397
  EDGE 4 0.265964 -0.058118 0.303397
  EDGE 4 0.391749 0.047836 0.232363
  EDGE 4 0.421364 0.107073 0.401351
  EDGE 4 0.375021 0.092551 0.106033

ATOM 5 4 0.391749 0.047836 0.232363
  EDGE 5 0.343912 -0.047836 0.232363
  EDGE 5 0.421364 0.107073 0.401351
  EDGE 5 0.375021 0.092551 0.106033
  EDGE 5 0.324082 0.058118 0.303397

ATOM 6 4 0.421364 0.107073 0.401351
  EDGE 6 0.421364 0.107073 0.598649
  EDGE 6 0.483583 0.057020 0.321105
  EDGE 6 0.324082 0.058118 0.303397
  EDGE 6 0.391749 0.047836 0.232363

END
# Coordination sequences
# 1: 1 4 9 13 17 22 21 18 18 15 12 15 18 18 18 15 
# 2: 1 4 8 10 12 19 24 22 18 15 15 17 18 18 18 15 
# 3: 1 4 10 17 20 18 17 18 15 15 18 15 15 18 15 15 
# 4: 1 4 7 11 14 17 22 21 18 18 17 16 17 18 15 15 
# 5: 1 4 7 11 14 17 22 21 18 18 17 16 17 18 15 15 
# 6: 1 4 9 14 19 21 17 15 17 18 18 18 15 12 15 18 
# Vertex symbols
# 1: 4.4.4.5_{2}.6_{2}.8
# 2: 3.4.5.8_{3}.5.8_{3}
# 3: 4.5_{2}.4.8.6_{2}.8
# 4: 3.6.3.6.4.5
# 5: 3.6.3.6.4.5
# 6: 3.8_{4}.5.8_{3}.5.8_{3}