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191L_6_1459129

Structure Data

Name

191L_6_1459129

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

11.825

UC volume (Å³)

10147.839

avg. TD₁₀

149

Lattice Parameters

33.890

10.202

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 10 13 12 11 18 26 22 14 18 26 22 14 18
VS T1	3.4.4.4.8_{2}.16_{16}
CS T2	1 4 8 11 13 18 24 23 18 18 22 22 18 18 22 22
VS T2	3.4.6_{2}.7.6_{2}.7
CS T3	1 4 8 12 12 12 17 22 22 18 18 22 22 18 18 22
VS T3	3.4.4.7_{2}.8_{3}.16_{16}
CS T4	1 4 8 12 13 10 10 18 26 22 14 18 26 22 14 18
VS T4	3.4.4.7_{2}.8.8_{2}
CS T5	1 4 7 12 18 18 16 20 24 22 18 18 22 22 18 18
VS T5	3.16_{16}.3.16_{16}.4.6_{2}

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_1459129_1D_bgbmin.cif
# energy = 0.999126
#FD = 11.83 T-atoms/1000 Angstroms^3

_cell_length_a           33.8899
_cell_length_b           33.8899
_cell_length_c           10.2024
_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 0.45792 0.04456 0.11634
O O_11_1 0.48436 0.04181 0.00000
O O_11_2 0.40544 0.00000 0.12785
O O_12_1 0.47142 0.09518 0.11882
O O_13_1 0.48480 0.04259 0.21430
Si Si2 0.44940 0.11985 0.15556
O O_22_1 0.42458 0.10528 0.00000
O O_23_1 0.45191 0.08851 0.30013
O O_24_1 0.48746 0.17741 0.16598
Si Si3 0.47826 0.05256 0.34165
O O_33_1 0.53387 0.06775 0.37457
O O_33_2 0.44031 0.00000 0.38126
Si Si4 0.54238 0.19450 0.15977
O O_44_1 0.55552 0.19428 0.00000
O O_45_1 0.53961 0.15323 0.25130
O O_46_1 0.58168 0.24499 0.24803
Si Si5 0.57865 0.15731 0.34774
O O_55_1 0.56959 0.13919 0.50000
O O_56_1 0.60200 0.20400 0.37691
Si Si6 0.62475 0.24950 0.33924
O O_66_1 0.63493 0.26986 0.50000

_iza_sc_Energy_eV_TO2 = 0.999126

_iza_sc_FrameworkDensity = 11.825206

_iza_sc_avgTD10 = 148.400

loop_
_iza_sc_CoordinationSequence
1 4 7 10 13 12 11 18 26 22 14 18 26 22 14 18 
1 4 8 12 12 12 17 22 22 18 18 22 22 18 18 22 
1 4 8 12 13 10 10 18 26 22 14 18 26 22 14 18 
1 4 8 11 13 18 24 23 18 18 22 22 18 18 22 22 
1 4 7 12 18 18 16 20 24 22 18 18 22 22 18 18 
1 4 7 12 18 18 16 20 24 22 18 18 22 22 18 18

loop_
_iza_sc_VertexSymbols
3.4.4.4.8_{2}.16_{16}
3.4.4.7_{2}.8_{3}.16_{16}
3.4.4.7_{2}.8.8_{2}
3.4.6_{2}.7.6_{2}.7
3.16_{16}.3.16_{16}.4.6_{2}
3.16_{16}.3.16_{16}.4.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.457918 0.044558 0.116340
EDGE 1 0.457918 0.044558 -0.116340
EDGE 1 0.413359 -0.044558 0.116340
EDGE 1 0.449395 0.119847 0.155560
EDGE 1 0.478261 0.052558 0.341645
ATOM 2 4 0.449395 0.119847 0.155560
EDGE 2 0.449395 0.119847 -0.155560
EDGE 2 0.478261 0.052558 0.341645
EDGE 2 0.542378 0.194499 0.159773
EDGE 2 0.457918 0.044558 0.116340
ATOM 3 4 0.478261 0.052558 0.341645
EDGE 3 0.574296 0.052558 0.341645
EDGE 3 0.425704 -0.052558 0.341645
EDGE 3 0.457918 0.044558 0.116340
EDGE 3 0.449395 0.119847 0.155560
ATOM 4 4 0.542378 0.194499 0.159773
EDGE 4 0.542378 0.194499 -0.159773
EDGE 4 0.578653 0.157306 0.347737
EDGE 4 0.624749 0.249499 0.339237
EDGE 4 0.449395 0.119847 0.155560
ATOM 5 4 0.578653 0.157306 0.347737
EDGE 5 0.578653 0.157306 0.652263
EDGE 5 0.624749 0.249499 0.339237
EDGE 5 0.542378 0.194499 0.159773
EDGE 5 0.652121 0.194499 0.159773
ATOM 6 4 0.624749 0.249499 0.339237
EDGE 6 0.624749 0.249499 0.660763
EDGE 6 0.542378 0.194499 0.159773
EDGE 6 0.578653 0.157306 0.347737
EDGE 6 0.652121 0.194499 0.159773

#MMJT_TO_anneal_parms 52 33.889894915 10.202379024 0.457917586 0.044558219 0.116340393 0.449395113 0.119846548 0.155559696 0.478261249 0.052557529 0.341645136 0.542377814 0.194499028 0.159772535 0.157305725 0.347736658 0.249498669 0.339237008 0.484360478 0.041810836 0.405441167 0.127850355 0.471415807 0.095182928 0.118821525 0.484798356 0.042592663 0.214300300 0.424581737 0.105279355 0.451913678 0.088508948 0.300127863 0.487455551 0.177411277 0.165980357 0.067748453 0.374565885 0.440308894 0.381258255 0.555516886 0.194278394 0.539607152 0.153232834 0.251303179 0.581681795 0.244986088 0.248031349 0.139187821 0.203995317 0.376913203 0.269858638 0.999125558
# Graph Descriptor
# 191
# 6
# 0 0 0 0 18 18 
# 15
# 0 33 0
# 0 49 0
# 0 0 1
# 0 0 2
# 1 33 1
# 1 0 2
# 1 0 3
# 2 46 2
# 2 49 2
# 3 33 3
# 3 0 4
# 3 0 5
# 4 22 4
# 4 0 5
# 5 22 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_1459129_1D_Tmin
  GROUP P6/mmm
  CELL 33.8899 33.8899 10.2024 90.0000 90.0000 120.0000

ATOM 1 4 0.457918 0.044558 0.116340
  EDGE 1 0.457918 0.044558 -0.116340
  EDGE 1 0.413359 -0.044558 0.116340
  EDGE 1 0.449395 0.119847 0.155560
  EDGE 1 0.478261 0.052558 0.341645

ATOM 2 4 0.449395 0.119847 0.155560
  EDGE 2 0.449395 0.119847 -0.155560
  EDGE 2 0.478261 0.052558 0.341645
  EDGE 2 0.542378 0.194499 0.159773
  EDGE 2 0.457918 0.044558 0.116340

ATOM 3 4 0.478261 0.052558 0.341645
  EDGE 3 0.574296 0.052558 0.341645
  EDGE 3 0.425704 -0.052558 0.341645
  EDGE 3 0.457918 0.044558 0.116340
  EDGE 3 0.449395 0.119847 0.155560

ATOM 4 4 0.542378 0.194499 0.159773
  EDGE 4 0.542378 0.194499 -0.159773
  EDGE 4 0.578653 0.157306 0.347737
  EDGE 4 0.624749 0.249499 0.339237
  EDGE 4 0.449395 0.119847 0.155560

ATOM 5 4 0.578653 0.157306 0.347737
  EDGE 5 0.578653 0.157306 0.652263
  EDGE 5 0.624749 0.249499 0.339237
  EDGE 5 0.542378 0.194499 0.159773
  EDGE 5 0.652121 0.194499 0.159773

ATOM 6 4 0.624749 0.249499 0.339237
  EDGE 6 0.624749 0.249499 0.660763
  EDGE 6 0.542378 0.194499 0.159773
  EDGE 6 0.578653 0.157306 0.347737
  EDGE 6 0.652121 0.194499 0.159773

END
# Coordination sequences
# 1: 1 4 7 10 13 12 11 18 26 22 14 18 26 22 14 18 
# 2: 1 4 8 12 12 12 17 22 22 18 18 22 22 18 18 22 
# 3: 1 4 8 12 13 10 10 18 26 22 14 18 26 22 14 18 
# 4: 1 4 8 11 13 18 24 23 18 18 22 22 18 18 22 22 
# 5: 1 4 7 12 18 18 16 20 24 22 18 18 22 22 18 18 
# 6: 1 4 7 12 18 18 16 20 24 22 18 18 22 22 18 18 
# Vertex symbols
# 1: 3.4.4.4.8_{2}.16_{16}
# 2: 3.4.4.7_{2}.8_{3}.16_{16}
# 3: 3.4.4.7_{2}.8.8_{2}
# 4: 3.4.6_{2}.7.6_{2}.7
# 5: 3.16_{16}.3.16_{16}.4.6_{2}
# 6: 3.16_{16}.3.16_{16}.4.6_{2}