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191L_6_428782

Structure Data

Name

191L_6_428782

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

21.163

UC volume (Å³)

6804.292

avg. TD₁₀

452

Lattice Parameters

22.445

15.595

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 14 18 25 40 63 84 95 102 113 129 151 180 207
VS T1	4.8_{2}.4.8_{2}.4_{2}.8_{4}
CS T2	1 4 7 9 14 23 34 50 70 87 99 108 118 135 161 190
VS T2	4.4.4.4_{2}.4.6_{2}
CS T3	1 4 9 17 29 44 58 70 85 104 123 141 159 174 183 190
VS T3	4.12_{9}.4_{2}.12.6_{2}.12_{8}
CS T4	1 4 8 12 14 14 20 38 63 84 95 102 113 129 151 180
VS T4	4.4_{2}.4.6_{2}.6_{2}.6_{2}
CS T5	1 4 7 12 21 30 41 57 75 92 107 122 139 156 172 189
VS T5	4.4.4.4_{2}.4.6_{2}
CS T6	1 4 9 16 24 35 52 71 87 99 108 118 135 161 190 213
VS T6	4.6_{2}.4.6_{2}.4_{2}.8_{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_428782_2D_bgbmin.cif
# energy = 0.999793
#FD = 21.16 T-atoms/1000 Angstroms^3

_cell_length_a           22.4455
_cell_length_b           22.4455
_cell_length_c           15.5953
_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 0.44587 0.15965 0.10179
O O_11_1 0.47189 0.18262 0.00000
O O_12_1 0.43466 0.09271 0.08678
O O_13_1 0.50156 0.19124 0.19297
O O_14_1 0.36550 0.12831 0.12593
Si Si2 0.48225 0.07238 0.11334
O O_22_1 0.56041 0.12081 0.08246
O O_22_2 0.44602 0.00000 0.07722
O O_25_1 0.47785 0.06351 0.20654
Si Si3 0.51722 0.18555 0.30511
O O_33_1 0.60449 0.20897 0.32996
O O_35_1 0.50062 0.11766 0.32661
O O_36_1 0.43433 0.15351 0.36974
Si Si4 0.32959 0.07237 0.20163
O O_44_1 0.27154 0.00000 0.16290
O O_45_1 0.38354 0.06564 0.25137
O O_46_1 0.30142 0.09371 0.27871
Si Si5 0.44467 0.06111 0.28425
O O_55_1 0.42693 0.00000 0.34636
Si Si6 0.33385 0.09590 0.37416
O O_66_1 0.31056 0.15528 0.41415
O O_66_2 0.28878 0.00000 0.39615

_iza_sc_Energy_eV_TO2 = 0.999793

_iza_sc_FrameworkDensity = 21.163096

_iza_sc_avgTD10 = 450.500

loop_
_iza_sc_CoordinationSequence
1 4 9 14 18 25 40 63 84 95 102 113 129 151 180 207 
1 4 8 12 14 14 20 38 63 84 95 102 113 129 151 180 
1 4 9 16 24 35 52 71 87 99 108 118 135 161 190 213 
1 4 7 12 21 30 41 57 75 92 107 122 139 156 172 189 
1 4 7 9 14 23 34 50 70 87 99 108 118 135 161 190 
1 4 9 17 29 44 58 70 85 104 123 141 159 174 183 190

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4_{2}.8_{4}
4.4_{2}.4.6_{2}.6_{2}.6_{2}
4.6_{2}.4.6_{2}.4_{2}.8_{2}
4.4.4.4_{2}.4.6_{2}
4.4.4.4_{2}.4.6_{2}
4.12_{9}.4_{2}.12.6_{2}.12_{8}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.445865 0.159655 0.101790
EDGE 1 0.445865 0.159655 -0.101790
EDGE 1 0.482253 0.072381 0.113339
EDGE 1 0.517215 0.185555 0.305109
EDGE 1 0.329589 0.072370 0.201628
ATOM 2 4 0.482253 0.072381 0.113339
EDGE 2 0.590128 0.072381 0.113339
EDGE 2 0.409872 -0.072381 0.113339
EDGE 2 0.444673 0.061110 0.284255
EDGE 2 0.445865 0.159655 0.101790
ATOM 3 4 0.517215 0.185555 0.305109
EDGE 3 0.668340 0.185555 0.305109
EDGE 3 0.444673 0.061110 0.284255
EDGE 3 0.333848 0.095900 0.374157
EDGE 3 0.445865 0.159655 0.101790
ATOM 4 4 0.329589 0.072370 0.201628
EDGE 4 0.257219 -0.072370 0.201628
EDGE 4 0.444673 0.061110 0.284255
EDGE 4 0.333848 0.095900 0.374157
EDGE 4 0.445865 0.159655 0.101790
ATOM 5 4 0.444673 0.061110 0.284255
EDGE 5 0.383564 -0.061110 0.284255
EDGE 5 0.482253 0.072381 0.113339
EDGE 5 0.517215 0.185555 0.305109
EDGE 5 0.329589 0.072370 0.201628
ATOM 6 4 0.333848 0.095900 0.374157
EDGE 6 0.333848 0.237947 0.374157
EDGE 6 0.237947 -0.095900 0.374157
EDGE 6 0.517215 0.185555 0.305109
EDGE 6 0.329589 0.072370 0.201628

#MMJT_TO_anneal_parms 60 22.445484956 15.595333726 0.445865315 0.159654831 0.101790232 0.482253477 0.072381264 0.113339324 0.517215314 0.185554986 0.305109019 0.329588576 0.072370033 0.201628075 0.444673306 0.061109774 0.284254846 0.333847598 0.095900269 0.374157438 0.471894489 0.182622139 0.434664049 0.092707257 0.086780850 0.501563055 0.191238907 0.192967197 0.365496607 0.128310326 0.125930967 0.120810704 0.082455189 0.446022638 0.077223878 0.477853203 0.063510058 0.206540771 0.208973346 0.329956735 0.500619047 0.117658588 0.326607070 0.434328751 0.153513080 0.369741834 0.271537736 0.162898837 0.383544454 0.065644582 0.251372471 0.301420640 0.093710924 0.278710117 0.426927727 0.346356313 0.155281230 0.414146293 0.288784182 0.396151465 0.999793149
# Graph Descriptor
# 191
# 6
# 0 0 0 0 0 0 
# 16
# 0 33 0
# 0 0 1
# 0 0 2
# 0 0 3
# 1 46 1
# 1 49 1
# 1 0 4
# 2 46 2
# 2 0 4
# 2 0 5
# 3 49 3
# 3 0 4
# 3 0 5
# 4 49 4
# 5 47 5
# 5 49 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_428782_2D_Tmin
  GROUP P6/mmm
  CELL 22.4455 22.4455 15.5953 90.0000 90.0000 120.0000

ATOM 1 4 0.445865 0.159655 0.101790
  EDGE 1 0.445865 0.159655 -0.101790
  EDGE 1 0.482253 0.072381 0.113339
  EDGE 1 0.517215 0.185555 0.305109
  EDGE 1 0.329589 0.072370 0.201628

ATOM 2 4 0.482253 0.072381 0.113339
  EDGE 2 0.590128 0.072381 0.113339
  EDGE 2 0.409872 -0.072381 0.113339
  EDGE 2 0.444673 0.061110 0.284255
  EDGE 2 0.445865 0.159655 0.101790

ATOM 3 4 0.517215 0.185555 0.305109
  EDGE 3 0.668340 0.185555 0.305109
  EDGE 3 0.444673 0.061110 0.284255
  EDGE 3 0.333848 0.095900 0.374157
  EDGE 3 0.445865 0.159655 0.101790

ATOM 4 4 0.329589 0.072370 0.201628
  EDGE 4 0.257219 -0.072370 0.201628
  EDGE 4 0.444673 0.061110 0.284255
  EDGE 4 0.333848 0.095900 0.374157
  EDGE 4 0.445865 0.159655 0.101790

ATOM 5 4 0.444673 0.061110 0.284255
  EDGE 5 0.383564 -0.061110 0.284255
  EDGE 5 0.482253 0.072381 0.113339
  EDGE 5 0.517215 0.185555 0.305109
  EDGE 5 0.329589 0.072370 0.201628

ATOM 6 4 0.333848 0.095900 0.374157
  EDGE 6 0.333848 0.237947 0.374157
  EDGE 6 0.237947 -0.095900 0.374157
  EDGE 6 0.517215 0.185555 0.305109
  EDGE 6 0.329589 0.072370 0.201628

END
# Coordination sequences
# 1: 1 4 9 14 18 25 40 63 84 95 102 113 129 151 180 207 
# 2: 1 4 8 12 14 14 20 38 63 84 95 102 113 129 151 180 
# 3: 1 4 9 16 24 35 52 71 87 99 108 118 135 161 190 213 
# 4: 1 4 7 12 21 30 41 57 75 92 107 122 139 156 172 189 
# 5: 1 4 7 9 14 23 34 50 70 87 99 108 118 135 161 190 
# 6: 1 4 9 17 29 44 58 70 85 104 123 141 159 174 183 190 
# Vertex symbols
# 1: 4.8_{2}.4.8_{2}.4_{2}.8_{4}
# 2: 4.4_{2}.4.6_{2}.6_{2}.6_{2}
# 3: 4.6_{2}.4.6_{2}.4_{2}.8_{2}
# 4: 4.4.4.4_{2}.4.6_{2}
# 5: 4.4.4.4_{2}.4.6_{2}
# 6: 4.12_{9}.4_{2}.12.6_{2}.12_{8}