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191L_6_616044

Structure Data

Name

191L_6_616044

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

12.644

UC volume (Å³)

10439.906

avg. TD₁₀

253

Lattice Parameters

32.018

11.759

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 13 23 28 28 34 44 45 47 62 76 76 78 91
VS T1	3.24.4.4.4.8
CS T2	1 4 6 6 9 16 23 28 33 42 47 46 57 72 72 76
VS T2	3.4.4.4.4.6
CS T3	1 4 8 12 17 23 28 33 42 47 46 57 72 72 76 92
VS T3	3.8_{4}.4.6.4.6
CS T4	1 4 7 10 18 29 36 36 36 46 54 52 61 82 85 75
VS T4	3.4.4.8.4.8
CS T5	1 4 10 17 20 22 32 39 36 43 59 64 65 76 90 90
VS T5	4.8.4.12.6_{2}.24

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_616044_2D_bgbmin.cif
# energy = 0.999438
#FD = 12.64 T-atoms/1000 Angstroms^3

_cell_length_a           32.0184
_cell_length_b           32.0184
_cell_length_c           11.7589
_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 0.57135 0.22914 0.38485
O O_11_1 0.54798 0.23650 0.50000
O O_11_2 0.62854 0.25709 0.39061
O O_12_1 0.55068 0.17680 0.39340
O O_13_1 0.55769 0.23585 0.25627
Si Si2 0.51879 0.12671 0.37307
O O_22_1 0.49488 0.12062 0.50000
O O_22_2 0.55210 0.10419 0.34699
O O_23_1 0.49715 0.12888 0.25080
Si Si3 0.53562 0.18273 0.19317
O O_33_1 0.59126 0.18252 0.20526
O O_34_1 0.49279 0.18824 0.27534
Si Si4 0.44316 0.17172 0.36010
O O_44_1 0.45401 0.17464 0.50000
O O_44_2 0.42432 0.21216 0.33550
O O_45_1 0.40387 0.10968 0.32592
Si Si5 0.39424 0.05277 0.37230
O O_55_1 0.37547 0.04935 0.50000
O O_55_2 0.35310 0.00000 0.31169
O O_56_1 0.44579 0.05096 0.37979
Si Si6 0.47357 0.05227 0.50000
O O_66_1 0.44377 0.00000 0.50000
O O_66_2 0.52344 0.04689 0.50000

_iza_sc_Energy_eV_TO2 = 0.999438

_iza_sc_FrameworkDensity = 12.643748

_iza_sc_avgTD10 = 252.091

loop_
_iza_sc_CoordinationSequence
1 4 6 6 9 16 23 28 33 42 47 46 57 72 72 76 
1 4 6 6 9 16 23 28 33 42 47 46 57 72 72 76 
1 4 8 12 17 23 28 33 42 47 46 57 72 72 76 92 
1 4 10 17 20 22 32 39 36 43 59 64 65 76 90 90 
1 4 7 13 23 28 28 34 44 45 47 62 76 76 78 91 
1 4 7 10 18 29 36 36 36 46 54 52 61 82 85 75

loop_
_iza_sc_VertexSymbols
3.4.4.4.4.6
3.4.4.4.4.6
3.8_{4}.4.6.4.6
4.8.4.12.6_{2}.24
3.24.4.4.4.8
3.4.4.8.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.571346 0.229141 0.384849
EDGE 1 0.571346 0.229141 0.615151
EDGE 1 0.657795 0.229141 0.384849
EDGE 1 0.518786 0.126707 0.373067
EDGE 1 0.535623 0.182733 0.193172
ATOM 2 4 0.518786 0.126707 0.373067
EDGE 2 0.518786 0.126707 0.626933
EDGE 2 0.607921 0.126707 0.373067
EDGE 2 0.535623 0.182733 0.193172
EDGE 2 0.571346 0.229141 0.384849
ATOM 3 4 0.535623 0.182733 0.193172
EDGE 3 0.647109 0.182733 0.193172
EDGE 3 0.443155 0.171723 0.360105
EDGE 3 0.571346 0.229141 0.384849
EDGE 3 0.518786 0.126707 0.373067
ATOM 4 4 0.443155 0.171723 0.360105
EDGE 4 0.443155 0.171723 0.639895
EDGE 4 0.443155 0.271432 0.360105
EDGE 4 0.394240 0.052774 0.372298
EDGE 4 0.535623 0.182733 0.193172
ATOM 5 4 0.394240 0.052774 0.372298
EDGE 5 0.394240 0.052774 0.627702
EDGE 5 0.341466 -0.052774 0.372298
EDGE 5 0.473567 0.052266 0.500000
EDGE 5 0.443155 0.171723 0.360105
ATOM 6 4 0.473567 0.052266 0.500000
EDGE 6 0.421300 -0.052266 0.500000
EDGE 6 0.578700 0.052266 0.500000
EDGE 6 0.394240 0.052774 0.372298
EDGE 6 0.394240 0.052774 0.627702

#MMJT_TO_anneal_parms 57 32.018395970 11.758943852 0.571346144 0.229140996 0.384849123 0.518785731 0.126707191 0.373066612 0.535623414 0.182732718 0.193172424 0.443155103 0.171723385 0.360104535 0.394239997 0.052774023 0.372298357 0.473566665 0.052266490 0.547982443 0.236498964 0.257087873 0.390614639 0.550675324 0.176804900 0.393400002 0.557685472 0.235853028 0.256274698 0.494881049 0.120624364 0.104192703 0.346986375 0.497154329 0.128879410 0.250799074 0.182519089 0.205257978 0.492787422 0.188235342 0.275338658 0.454009716 0.174636262 0.212161301 0.335498618 0.403871849 0.109680336 0.325916222 0.375469083 0.049345063 0.353099399 0.311691964 0.445788616 0.050955193 0.379790892 0.443768835 0.046886450 0.999438286
# Graph Descriptor
# 191
# 6
# 0 0 0 0 0 15 
# 17
# 0 34 0
# 0 46 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 46 1
# 1 0 2
# 2 46 2
# 2 0 3
# 3 34 3
# 3 47 3
# 3 0 4
# 4 34 4
# 4 49 4
# 4 0 5
# 5 12 5
# 5 22 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_616044_2D_Tmin
  GROUP P6/mmm
  CELL 32.0184 32.0184 11.7589 90.0000 90.0000 120.0000

ATOM 1 4 0.571346 0.229141 0.384849
  EDGE 1 0.571346 0.229141 0.615151
  EDGE 1 0.657795 0.229141 0.384849
  EDGE 1 0.518786 0.126707 0.373067
  EDGE 1 0.535623 0.182733 0.193172

ATOM 2 4 0.518786 0.126707 0.373067
  EDGE 2 0.518786 0.126707 0.626933
  EDGE 2 0.607921 0.126707 0.373067
  EDGE 2 0.535623 0.182733 0.193172
  EDGE 2 0.571346 0.229141 0.384849

ATOM 3 4 0.535623 0.182733 0.193172
  EDGE 3 0.647109 0.182733 0.193172
  EDGE 3 0.443155 0.171723 0.360105
  EDGE 3 0.571346 0.229141 0.384849
  EDGE 3 0.518786 0.126707 0.373067

ATOM 4 4 0.443155 0.171723 0.360105
  EDGE 4 0.443155 0.171723 0.639895
  EDGE 4 0.443155 0.271432 0.360105
  EDGE 4 0.394240 0.052774 0.372298
  EDGE 4 0.535623 0.182733 0.193172

ATOM 5 4 0.394240 0.052774 0.372298
  EDGE 5 0.394240 0.052774 0.627702
  EDGE 5 0.341466 -0.052774 0.372298
  EDGE 5 0.473567 0.052266 0.500000
  EDGE 5 0.443155 0.171723 0.360105

ATOM 6 4 0.473567 0.052266 0.500000
  EDGE 6 0.421300 -0.052266 0.500000
  EDGE 6 0.578700 0.052266 0.500000
  EDGE 6 0.394240 0.052774 0.372298
  EDGE 6 0.394240 0.052774 0.627702

END
# Coordination sequences
# 1: 1 4 6 6 9 16 23 28 33 42 47 46 57 72 72 76 
# 2: 1 4 6 6 9 16 23 28 33 42 47 46 57 72 72 76 
# 3: 1 4 8 12 17 23 28 33 42 47 46 57 72 72 76 92 
# 4: 1 4 10 17 20 22 32 39 36 43 59 64 65 76 90 90 
# 5: 1 4 7 13 23 28 28 34 44 45 47 62 76 76 78 91 
# 6: 1 4 7 10 18 29 36 36 36 46 54 52 61 82 85 75 
# Vertex symbols
# 1: 3.4.4.4.4.6
# 2: 3.4.4.4.4.6
# 3: 3.8_{4}.4.6.4.6
# 4: 4.8.4.12.6_{2}.24
# 5: 3.24.4.4.4.8
# 6: 3.4.4.8.4.8