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191L_6_947839

Structure Data

Name

191L_6_947839

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

13.020

UC volume (Å³)

10138.022

avg. TD₁₀

336

Lattice Parameters

24.991

18.743

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 15 25 30 37 43 49 52 61 76 89 99 109 116
VS T1	3.3.6_{2}.8_{2}.6_{2}.8_{4}
CS T2	1 4 10 19 27 30 30 34 45 58 67 74 86 104 118 120
VS T2	4.6.4.6.6.8
CS T3	1 4 8 15 23 30 36 40 45 52 64 76 90 98 110 117
VS T3	3.6.3.8_{2}.6.6_{2}
CS T4	1 4 8 14 22 33 43 49 55 62 73 86 95 102 114 127
VS T4	3.4.6.6_{2}.6_{2}.8_{2}
CS T5	1 4 9 16 24 32 40 46 48 54 70 86 94 97 107 127
VS T5	3.4.8.8_{5}.8.8_{5}
CS T6	1 4 8 14 22 31 39 46 51 57 65 77 93 105 111 114
VS T6	3.12.3.12.6.6_{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_947839_2D_bgbmin.cif
# energy = 0.581656
#FD = 13.02 T-atoms/1000 Angstroms^3

_cell_length_a           24.9912
_cell_length_b           24.9912
_cell_length_c           18.7434
_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 0.55308 0.21909 0.07990
O O_11_1 0.52644 0.19591 0.00000
O O_11_2 0.62763 0.25527 0.07789
O O_11_3 0.53039 0.26519 0.10942
O O_12_1 0.53065 0.16186 0.13338
Si Si2 0.49694 0.14197 0.20824
O O_23_1 0.49225 0.08427 0.25083
O O_24_1 0.50084 0.19541 0.25753
O O_25_1 0.43495 0.11444 0.18532
Si Si3 0.47990 0.07339 0.33559
O O_33_1 0.54805 0.09610 0.37262
O O_33_2 0.43427 0.00000 0.35191
O O_34_1 0.44470 0.11423 0.35791
Si Si4 0.43269 0.15708 0.29689
O O_44_1 0.41790 0.20895 0.33133
O O_45_1 0.37491 0.11043 0.23714
Si Si5 0.37579 0.05698 0.18318
O O_55_1 0.36509 0.00000 0.23492
O O_56_1 0.42018 0.05517 0.11453
Si Si6 0.43251 0.00000 0.08658
O O_66_1 0.50000 0.00000 0.11075
O O_66_2 0.43026 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.581656

_iza_sc_FrameworkDensity = 13.020335

_iza_sc_avgTD10 = 334.727

loop_
_iza_sc_CoordinationSequence
1 4 10 19 27 30 30 34 45 58 67 74 86 104 118 120 
1 4 8 15 23 30 36 40 45 52 64 76 90 98 110 117 
1 4 8 14 22 33 43 49 55 62 73 86 95 102 114 127 
1 4 8 14 22 31 39 46 51 57 65 77 93 105 111 114 
1 4 7 15 25 30 37 43 49 52 61 76 89 99 109 116 
1 4 9 16 24 32 40 46 48 54 70 86 94 97 107 127

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
3.6.3.8_{2}.6.6_{2}
3.4.6.6_{2}.6_{2}.8_{2}
3.12.3.12.6.6_{2}
3.3.6_{2}.8_{2}.6_{2}.8_{4}
3.4.8.8_{5}.8.8_{5}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.553076 0.219094 0.079901
EDGE 1 0.553076 0.219094 -0.079901
EDGE 1 0.666018 0.219094 0.079901
EDGE 1 0.553076 0.333982 0.079901
EDGE 1 0.496943 0.141971 0.208239
ATOM 2 4 0.496943 0.141971 0.208239
EDGE 2 0.479903 0.073390 0.335595
EDGE 2 0.432687 0.157079 0.296888
EDGE 2 0.375791 0.056981 0.183184
EDGE 2 0.553076 0.219094 0.079901
ATOM 3 4 0.479903 0.073390 0.335595
EDGE 3 0.593487 0.073390 0.335595
EDGE 3 0.406513 -0.073390 0.335595
EDGE 3 0.432687 0.157079 0.296888
EDGE 3 0.496943 0.141971 0.208239
ATOM 4 4 0.432687 0.157079 0.296888
EDGE 4 0.432687 0.275608 0.296888
EDGE 4 0.375791 0.056981 0.183184
EDGE 4 0.496943 0.141971 0.208239
EDGE 4 0.479903 0.073390 0.335595
ATOM 5 4 0.375791 0.056981 0.183184
EDGE 5 0.318810 -0.056981 0.183184
EDGE 5 0.432511 0.000000 0.086577
EDGE 5 0.496943 0.141971 0.208239
EDGE 5 0.432687 0.157079 0.296888
ATOM 6 4 0.432511 0.000000 0.086577
EDGE 6 0.567489 0.000000 0.086577
EDGE 6 0.432511 0.000000 -0.086577
EDGE 6 0.375791 0.056981 0.183184
EDGE 6 0.318810 -0.056981 0.183184

#MMJT_TO_anneal_parms 56 24.991180987 18.743365188 0.553076336 0.219093956 0.079901310 0.496942533 0.141971145 0.208238925 0.479902611 0.073389588 0.335594715 0.432687253 0.157079210 0.296887672 0.375791418 0.056981194 0.183183909 0.432510801 0.086577450 0.526444734 0.195911105 0.255266634 0.077891112 0.265193740 0.109417546 0.530651326 0.161859355 0.133380123 0.492246443 0.084274682 0.250833227 0.500839378 0.195413215 0.257526394 0.434945598 0.114439972 0.185315900 0.096095205 0.372620057 0.434271965 0.351910806 0.444699796 0.114231049 0.357910750 0.208952089 0.331331797 0.374913646 0.110431456 0.237136432 0.365092377 0.234922124 0.420180962 0.055168029 0.114532446 0.110748738 0.430257862 0.581655632
# Graph Descriptor
# 191
# 6
# 0 0 0 0 0 20 
# 16
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 0 2
# 1 0 3
# 1 0 4
# 2 46 2
# 2 49 2
# 2 0 3
# 3 47 3
# 3 0 4
# 4 49 4
# 4 0 5
# 5 6 5
# 5 11 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_947839_2D_Tmin
  GROUP P6/mmm
  CELL 24.9912 24.9912 18.7434 90.0000 90.0000 120.0000

ATOM 1 4 0.553076 0.219094 0.079901
  EDGE 1 0.553076 0.219094 -0.079901
  EDGE 1 0.666018 0.219094 0.079901
  EDGE 1 0.553076 0.333982 0.079901
  EDGE 1 0.496943 0.141971 0.208239

ATOM 2 4 0.496943 0.141971 0.208239
  EDGE 2 0.479903 0.073390 0.335595
  EDGE 2 0.432687 0.157079 0.296888
  EDGE 2 0.375791 0.056981 0.183184
  EDGE 2 0.553076 0.219094 0.079901

ATOM 3 4 0.479903 0.073390 0.335595
  EDGE 3 0.593487 0.073390 0.335595
  EDGE 3 0.406513 -0.073390 0.335595
  EDGE 3 0.432687 0.157079 0.296888
  EDGE 3 0.496943 0.141971 0.208239

ATOM 4 4 0.432687 0.157079 0.296888
  EDGE 4 0.432687 0.275608 0.296888
  EDGE 4 0.375791 0.056981 0.183184
  EDGE 4 0.496943 0.141971 0.208239
  EDGE 4 0.479903 0.073390 0.335595

ATOM 5 4 0.375791 0.056981 0.183184
  EDGE 5 0.318810 -0.056981 0.183184
  EDGE 5 0.432511 0.000000 0.086577
  EDGE 5 0.496943 0.141971 0.208239
  EDGE 5 0.432687 0.157079 0.296888

ATOM 6 4 0.432511 0.000000 0.086577
  EDGE 6 0.567489 0.000000 0.086577
  EDGE 6 0.432511 0.000000 -0.086577
  EDGE 6 0.375791 0.056981 0.183184
  EDGE 6 0.318810 -0.056981 0.183184

END
# Coordination sequences
# 1: 1 4 10 19 27 30 30 34 45 58 67 74 86 104 118 120 
# 2: 1 4 8 15 23 30 36 40 45 52 64 76 90 98 110 117 
# 3: 1 4 8 14 22 33 43 49 55 62 73 86 95 102 114 127 
# 4: 1 4 8 14 22 31 39 46 51 57 65 77 93 105 111 114 
# 5: 1 4 7 15 25 30 37 43 49 52 61 76 89 99 109 116 
# 6: 1 4 9 16 24 32 40 46 48 54 70 86 94 97 107 127 
# Vertex symbols
# 1: 4.6.4.6.6.8
# 2: 3.6.3.8_{2}.6.6_{2}
# 3: 3.4.6.6_{2}.6_{2}.8_{2}
# 4: 3.12.3.12.6.6_{2}
# 5: 3.3.6_{2}.8_{2}.6_{2}.8_{4}
# 6: 3.4.8.8_{5}.8.8_{5}