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191L_6_2278576

Structure Data

Name

191L_6_2278576

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

25.210

UC volume (Å³)

3807.955

avg. TD₁₀

317

Lattice Parameters

21.927

9.145

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 10 12 18 28 42 48 44 56 74 82 78 75 81
VS T1	3.5.3.5.5_{2}.0
CS T2	1 4 10 20 26 28 36 52 62 58 62 78 91 90 74 64
VS T2	4.8.4.8.6.24_{243}
CS T3	1 4 10 10 20 30 36 36 46 62 72 70 69 76 78 72
VS T3	4.5_{2}.4.5_{2}.5.6_{4}
CS T4	1 4 8 10 13 23 34 43 42 48 65 77 77 74 78 80
VS T4	3.4.5.5.5.5_{2}
CS T5	1 4 8 10 10 16 28 42 42 40 54 74 80 72 74 78
VS T5	3.6.3.6.5_{2}.0
CS T6	1 4 10 16 23 36 44 43 49 65 77 77 74 78 80 75
VS T6	4.4.5_{2}.8.6.6_{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_6_2278576_1D_bgbmin.cif
# energy = 0.999032
#FD = 25.21 T-atoms/1000 Angstroms^3

_cell_length_a           21.9270
_cell_length_b           21.9270
_cell_length_c           9.1454
_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 0.45660 0.08633 0.17571
O O_11_1 0.48900 0.10680 0.00000
O O_11_2 0.42664 0.00000 0.20307
O O_12_1 0.38674 0.09533 0.16610
O O_13_1 0.50950 0.14168 0.33560
Si Si2 0.33113 0.11166 0.24959
O O_24_1 0.34516 0.06749 0.35377
O O_25_1 0.27280 0.07163 0.13832
O O_26_1 0.26752 0.07192 0.35837
Si Si3 0.50901 0.17812 0.50000
O O_33_1 0.53155 0.26578 0.50000
O O_34_1 0.43566 0.14494 0.50000
Si Si4 0.38201 0.06669 0.50000
O O_44_1 0.39817 0.00000 0.50000
Si Si5 0.19690 0.00000 0.13231
O O_55_1 0.15294 0.00000 0.00000
O O_56_1 0.14641 0.00000 0.24812
Si Si6 0.19211 0.00000 0.36932
O O_66_1 0.14597 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.999032

_iza_sc_FrameworkDensity = 25.210414

_iza_sc_avgTD10 = 316.250

loop_
_iza_sc_CoordinationSequence
1 4 10 16 23 36 44 43 49 65 77 77 74 78 80 75 
1 4 8 10 13 23 34 43 42 48 65 77 77 74 78 80 
1 4 10 20 26 28 36 52 62 58 62 78 91 90 74 64 
1 4 10 10 20 30 36 36 46 62 72 70 69 76 78 72 
1 4 8 10 10 16 28 42 42 40 54 74 80 72 74 78 
1 4 8 10 12 18 28 42 48 44 56 74 82 78 75 81

loop_
_iza_sc_VertexSymbols
4.4.5_{2}.8.6.6_{3}
3.4.5.5.5.5_{2}
4.8.4.8.6.24_{243}
4.5_{2}.4.5_{2}.5.6_{4}
3.6.3.6.5_{2}.0
3.5.3.5.5_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.456602 0.086325 0.175713
EDGE 1 0.456602 0.086325 -0.175713
EDGE 1 0.370277 -0.086325 0.175713
EDGE 1 0.331130 0.111656 0.249590
EDGE 1 0.509009 0.178118 0.500000
ATOM 2 4 0.331130 0.111656 0.249590
EDGE 2 0.382007 0.066686 0.500000
EDGE 2 0.196904 0.000000 0.132306
EDGE 2 0.192108 0.000000 0.369320
EDGE 2 0.456602 0.086325 0.175713
ATOM 3 4 0.509009 0.178118 0.500000
EDGE 3 0.509009 0.330891 0.500000
EDGE 3 0.382007 0.066686 0.500000
EDGE 3 0.456602 0.086325 0.175713
EDGE 3 0.456602 0.086325 0.824287
ATOM 4 4 0.382007 0.066686 0.500000
EDGE 4 0.315321 -0.066686 0.500000
EDGE 4 0.331130 0.111656 0.249590
EDGE 4 0.509009 0.178118 0.500000
EDGE 4 0.331130 0.111656 0.750410
ATOM 5 4 0.196904 0.000000 0.132306
EDGE 5 0.196904 0.000000 -0.132306
EDGE 5 0.192108 0.000000 0.369320
EDGE 5 0.331130 0.111656 0.249590
EDGE 5 0.219474 -0.111656 0.249590
ATOM 6 4 0.192108 0.000000 0.369320
EDGE 6 0.192108 0.000000 0.630680
EDGE 6 0.331130 0.111656 0.249590
EDGE 6 0.196904 0.000000 0.132306
EDGE 6 0.219474 -0.111656 0.249590

#MMJT_TO_anneal_parms 43 21.926969185 9.145414924 0.456602004 0.086325031 0.175713412 0.331129734 0.111656117 0.249589910 0.509009308 0.178117873 0.382006969 0.066685997 0.196903644 0.132306419 0.192108406 0.369319736 0.488995436 0.106802553 0.426636699 0.203069572 0.386737984 0.095329486 0.166099564 0.509502474 0.141675079 0.335597908 0.345159989 0.067488253 0.353766884 0.272797263 0.071627060 0.138315423 0.267524781 0.071924410 0.358372432 0.265776328 0.435660131 0.144939959 0.398170984 0.152938417 0.146408241 0.248115716 0.145972237 0.999031507
# Graph Descriptor
# 191
# 6
# 0 0 15 15 20 20 
# 13
# 0 33 0
# 0 49 0
# 0 0 1
# 0 0 2
# 1 0 3
# 1 0 4
# 1 0 5
# 2 24 2
# 2 0 3
# 3 12 3
# 4 11 4
# 4 0 5
# 5 12 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_2278576_1D_Tmin
  GROUP P6/mmm
  CELL 21.9270 21.9270 9.1454 90.0000 90.0000 120.0000

ATOM 1 4 0.456602 0.086325 0.175713
  EDGE 1 0.456602 0.086325 -0.175713
  EDGE 1 0.370277 -0.086325 0.175713
  EDGE 1 0.331130 0.111656 0.249590
  EDGE 1 0.509009 0.178118 0.500000

ATOM 2 4 0.331130 0.111656 0.249590
  EDGE 2 0.382007 0.066686 0.500000
  EDGE 2 0.196904 0.000000 0.132306
  EDGE 2 0.192108 0.000000 0.369320
  EDGE 2 0.456602 0.086325 0.175713

ATOM 3 4 0.509009 0.178118 0.500000
  EDGE 3 0.509009 0.330891 0.500000
  EDGE 3 0.382007 0.066686 0.500000
  EDGE 3 0.456602 0.086325 0.175713
  EDGE 3 0.456602 0.086325 0.824287

ATOM 4 4 0.382007 0.066686 0.500000
  EDGE 4 0.315321 -0.066686 0.500000
  EDGE 4 0.331130 0.111656 0.249590
  EDGE 4 0.509009 0.178118 0.500000
  EDGE 4 0.331130 0.111656 0.750410

ATOM 5 4 0.196904 0.000000 0.132306
  EDGE 5 0.196904 0.000000 -0.132306
  EDGE 5 0.192108 0.000000 0.369320
  EDGE 5 0.331130 0.111656 0.249590
  EDGE 5 0.219474 -0.111656 0.249590

ATOM 6 4 0.192108 0.000000 0.369320
  EDGE 6 0.192108 0.000000 0.630680
  EDGE 6 0.331130 0.111656 0.249590
  EDGE 6 0.196904 0.000000 0.132306
  EDGE 6 0.219474 -0.111656 0.249590

END
# Coordination sequences
# 1: 1 4 10 16 23 36 44 43 49 65 77 77 74 78 80 75 
# 2: 1 4 8 10 13 23 34 43 42 48 65 77 77 74 78 80 
# 3: 1 4 10 20 26 28 36 52 62 58 62 78 91 90 74 64 
# 4: 1 4 10 10 20 30 36 36 46 62 72 70 69 76 78 72 
# 5: 1 4 8 10 10 16 28 42 42 40 54 74 80 72 74 78 
# 6: 1 4 8 10 12 18 28 42 48 44 56 74 82 78 75 81 
# Vertex symbols
# 1: 4.4.5_{2}.8.6.6_{3}
# 2: 3.4.5.5.5.5_{2}
# 3: 4.8.4.8.6.24_{243}
# 4: 4.5_{2}.4.5_{2}.5.6_{4}
# 5: 3.6.3.6.5_{2}.0
# 6: 3.5.3.5.5_{2}.0