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191L_6_538117

Structure Data

Name

191L_6_538117

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

14.433

UC volume (Å³)

9145.431

avg. TD₁₀

155

Lattice Parameters

29.553

12.091

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 15 20 19 21 22 17 17 17 18 19 17 17 17
VS T1	3.6.3.6.6_{2}.7_{2}
CS T2	1 4 8 14 18 17 18 20 19 16 15 18 20 19 16 15
VS T2	3.4.7_{2}.8_{2}.7_{2}.8_{3}
CS T3	1 4 7 12 16 14 15 20 20 17 17 17 18 19 17 17
VS T3	3.6_{3}.3.8_{2}.6_{2}.7_{2}
CS T4	1 4 8 12 19 25 21 16 18 20 19 16 15 18 20 19
VS T4	3.4.6_{2}.12_{2}.6_{3}.12_{2}
CS T5	1 4 6 14 17 18 19 20 17 18 19 17 17 17 18 19
VS T5	3.3.3.12_{2}.6_{2}.7_{2}
CS T6	1 4 11 18 18 18 20 20 18 14 16 20 20 18 14 16
VS T6	4.7_{4}.6_{2}.8_{4}.6_{2}.8_{4}

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_538117_1D_bgbmin.cif
# energy = 0.999642
#FD = 14.43 T-atoms/1000 Angstroms^3

_cell_length_a           29.5534
_cell_length_b           29.5534
_cell_length_c           12.0909
_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 0.54699 0.19435 0.11186
O O_11_1 0.56636 0.23354 0.00000
O O_11_2 0.58193 0.16386 0.09978
O O_12_1 0.47737 0.16299 0.10662
O O_13_1 0.56137 0.21495 0.25020
Si Si2 0.44074 0.11635 0.19463
O O_23_1 0.46275 0.14989 0.30794
O O_24_1 0.45064 0.06637 0.15016
O O_25_1 0.38042 0.09343 0.24900
Si Si3 0.51614 0.16175 0.32657
O O_34_1 0.51603 0.12543 0.25015
O O_36_1 0.51601 0.11914 0.41026
Si Si4 0.48120 0.06809 0.25214
O O_44_1 0.52395 0.04790 0.25025
O O_45_1 0.43144 0.04879 0.33996
Si Si5 0.38195 0.05761 0.36751
O O_55_1 0.38709 0.08057 0.50000
O O_55_2 0.32997 0.00000 0.36327
Si Si6 0.48722 0.07108 0.50000
O O_66_1 0.44055 0.00000 0.50000
O O_66_2 0.52636 0.05272 0.50000

_iza_sc_Energy_eV_TO2 = 0.999642

_iza_sc_FrameworkDensity = 14.433428

_iza_sc_avgTD10 = 154.182

loop_
_iza_sc_CoordinationSequence
1 4 8 12 19 25 21 16 18 20 19 16 15 18 20 19 
1 4 6 14 17 18 19 20 17 18 19 17 17 17 18 19 
1 4 7 15 20 19 21 22 17 17 17 18 19 17 17 17 
1 4 7 12 16 14 15 20 20 17 17 17 18 19 17 17 
1 4 8 14 18 17 18 20 19 16 15 18 20 19 16 15 
1 4 11 18 18 18 20 20 18 14 16 20 20 18 14 16

loop_
_iza_sc_VertexSymbols
3.4.6_{2}.12_{2}.6_{3}.12_{2}
3.3.3.12_{2}.6_{2}.7_{2}
3.6.3.6.6_{2}.7_{2}
3.6_{3}.3.8_{2}.6_{2}.7_{2}
3.4.7_{2}.8_{2}.7_{2}.8_{3}
4.7_{4}.6_{2}.8_{4}.6_{2}.8_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.546991 0.194353 0.111857
EDGE 1 0.546991 0.194353 -0.111857
EDGE 1 0.647362 0.194353 0.111857
EDGE 1 0.440742 0.116354 0.194625
EDGE 1 0.516143 0.161747 0.326565
ATOM 2 4 0.440742 0.116354 0.194625
EDGE 2 0.516143 0.161747 0.326565
EDGE 2 0.481196 0.068086 0.252144
EDGE 2 0.381945 0.057605 0.367508
EDGE 2 0.546991 0.194353 0.111857
ATOM 3 4 0.516143 0.161747 0.326565
EDGE 3 0.481196 0.068086 0.252144
EDGE 3 0.487219 0.071077 0.500000
EDGE 3 0.546991 0.194353 0.111857
EDGE 3 0.440742 0.116354 0.194625
ATOM 4 4 0.481196 0.068086 0.252144
EDGE 4 0.586890 0.068086 0.252144
EDGE 4 0.381945 0.057605 0.367508
EDGE 4 0.440742 0.116354 0.194625
EDGE 4 0.516143 0.161747 0.326565
ATOM 5 4 0.381945 0.057605 0.367508
EDGE 5 0.381945 0.057605 0.632492
EDGE 5 0.324340 -0.057605 0.367508
EDGE 5 0.440742 0.116354 0.194625
EDGE 5 0.481196 0.068086 0.252144
ATOM 6 4 0.487219 0.071077 0.500000
EDGE 6 0.416141 -0.071077 0.500000
EDGE 6 0.583859 0.071077 0.500000
EDGE 6 0.516143 0.161747 0.326565
EDGE 6 0.516143 0.161747 0.673435

#MMJT_TO_anneal_parms 55 29.553372037 12.090930319 0.546990551 0.194353048 0.111856748 0.440741797 0.116354175 0.194625170 0.516143116 0.161747031 0.326565024 0.481195743 0.068085874 0.252144427 0.381945181 0.057605395 0.367507632 0.487218834 0.071077339 0.566361033 0.233537601 0.163859306 0.099784045 0.477366349 0.162993244 0.106622974 0.561374406 0.214951369 0.250201505 0.462752595 0.149890389 0.307942888 0.450638575 0.066365509 0.150160024 0.380417741 0.093426474 0.248996323 0.516031721 0.125433925 0.250151394 0.516009486 0.119144031 0.410256968 0.047898260 0.250247095 0.431435523 0.048792371 0.339956559 0.387087765 0.080567989 0.329973332 0.363267890 0.440547907 0.052716238 0.999642119
# Graph Descriptor
# 191
# 6
# 0 0 0 0 0 15 
# 15
# 0 33 0
# 0 46 0
# 0 0 1
# 0 0 2
# 1 0 2
# 1 0 3
# 1 0 4
# 2 0 3
# 2 0 5
# 3 46 3
# 3 0 4
# 4 34 4
# 4 49 4
# 5 12 5
# 5 22 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_538117_1D_Tmin
  GROUP P6/mmm
  CELL 29.5534 29.5534 12.0909 90.0000 90.0000 120.0000

ATOM 1 4 0.546991 0.194353 0.111857
  EDGE 1 0.546991 0.194353 -0.111857
  EDGE 1 0.647362 0.194353 0.111857
  EDGE 1 0.440742 0.116354 0.194625
  EDGE 1 0.516143 0.161747 0.326565

ATOM 2 4 0.440742 0.116354 0.194625
  EDGE 2 0.516143 0.161747 0.326565
  EDGE 2 0.481196 0.068086 0.252144
  EDGE 2 0.381945 0.057605 0.367508
  EDGE 2 0.546991 0.194353 0.111857

ATOM 3 4 0.516143 0.161747 0.326565
  EDGE 3 0.481196 0.068086 0.252144
  EDGE 3 0.487219 0.071077 0.500000
  EDGE 3 0.546991 0.194353 0.111857
  EDGE 3 0.440742 0.116354 0.194625

ATOM 4 4 0.481196 0.068086 0.252144
  EDGE 4 0.586890 0.068086 0.252144
  EDGE 4 0.381945 0.057605 0.367508
  EDGE 4 0.440742 0.116354 0.194625
  EDGE 4 0.516143 0.161747 0.326565

ATOM 5 4 0.381945 0.057605 0.367508
  EDGE 5 0.381945 0.057605 0.632492
  EDGE 5 0.324340 -0.057605 0.367508
  EDGE 5 0.440742 0.116354 0.194625
  EDGE 5 0.481196 0.068086 0.252144

ATOM 6 4 0.487219 0.071077 0.500000
  EDGE 6 0.416141 -0.071077 0.500000
  EDGE 6 0.583859 0.071077 0.500000
  EDGE 6 0.516143 0.161747 0.326565
  EDGE 6 0.516143 0.161747 0.673435

END
# Coordination sequences
# 1: 1 4 8 12 19 25 21 16 18 20 19 16 15 18 20 19 
# 2: 1 4 6 14 17 18 19 20 17 18 19 17 17 17 18 19 
# 3: 1 4 7 15 20 19 21 22 17 17 17 18 19 17 17 17 
# 4: 1 4 7 12 16 14 15 20 20 17 17 17 18 19 17 17 
# 5: 1 4 8 14 18 17 18 20 19 16 15 18 20 19 16 15 
# 6: 1 4 11 18 18 18 20 20 18 14 16 20 20 18 14 16 
# Vertex symbols
# 1: 3.4.6_{2}.12_{2}.6_{3}.12_{2}
# 2: 3.3.3.12_{2}.6_{2}.7_{2}
# 3: 3.6.3.6.6_{2}.7_{2}
# 4: 3.6_{3}.3.8_{2}.6_{2}.7_{2}
# 5: 3.4.7_{2}.8_{2}.7_{2}.8_{3}
# 6: 4.7_{4}.6_{2}.8_{4}.6_{2}.8_{4}