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191_6_439671 Dupes Run TOTOPOL

Structure Data

Name

191_6_439671

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

5.284

UC volume (Å³)

20437.465

avg. TD₁₀

331

Lattice Parameters

55.949

7.539

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 25 33 44 56 68 81 97 116 133 143
VS T1	4.4.4.8.4.10
CS T2	1 4 8 14 23 32 41 50 59 70 79 84 90 101 114 126
VS T2	4.4.4.8.4.10
CS T3	1 4 7 11 17 22 27 35 44 53 67 83 97 110 124 135
VS T3	3.4.4.8.4.10
CS T4	1 4 7 11 18 25 32 40 48 55 70 88 100 110 120 132
VS T4	3.4.4.10.4.10
CS T5	1 4 9 16 24 33 43 54 65 71 76 82 88 97 110 129
VS T5	4.6.4.8.4.8
CS T6	1 4 8 12 20 32 38 45 56 65 78 89 97 108 117 126
VS T6	4.4.4.10.4.10

Topological Spheres data

D_i	D_f	D_sf
48.97	48.83	4.06

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_439671_bgbmin.cif
# energy = 0.098939
#FD = 5.28 T-atoms/1000 Angstroms^3

_cell_length_a           55.9485
_cell_length_b           55.9485
_cell_length_c           7.5391
_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 0.51507 0.08182 0.19629
O O_11_1 0.51337 0.07122 0.00000
O O_11_2 0.54195 0.08390 0.29548
O O_12_1 0.48617 0.05726 0.27372
O O_14_1 0.51858 0.11268 0.17472
Si Si2 0.48749 0.02840 0.29268
O O_22_1 0.48999 0.02617 0.50000
O O_22_2 0.51526 0.03053 0.20419
O O_22_3 0.45999 0.00000 0.22559
Si Si3 0.58864 0.23505 0.29375
O O_33_1 0.57844 0.23479 0.50000
O O_33_2 0.61793 0.23586 0.29949
O O_35_1 0.56662 0.20781 0.18038
O O_36_1 0.59252 0.26185 0.18036
Si Si4 0.53590 0.13009 0.00000
O O_44_1 0.56598 0.13195 0.00000
O O_45_1 0.54021 0.16104 0.00000
Si Si5 0.56712 0.19195 0.00000
O O_55_1 0.59486 0.18972 0.00000
Si Si6 0.60963 0.27677 0.00000
O O_66_1 0.63778 0.27557 0.00000
O O_66_2 0.61750 0.30875 0.00000

_iza_sc_Energy_eV_TO2 = 0.098939

_iza_sc_FrameworkDensity = 5.284396

_iza_sc_TD10 = 329.889

loop_
_iza_sc_CoordinationSequence
1 4 7 11 17 22 27 35 44 53 67 83 97 110 124 135 
1 4 8 12 16 20 25 33 44 56 68 81 97 116 133 143 
1 4 8 14 23 32 41 50 59 70 79 84 90 101 114 126 
1 4 7 11 18 25 32 40 48 55 70 88 100 110 120 132 
1 4 8 12 20 32 38 45 56 65 78 89 97 108 117 126 
1 4 9 16 24 33 43 54 65 71 76 82 88 97 110 129

loop_
_iza_sc_VertexSymbols
3.4.4.8.4.10
4.4.4.8.4.10
4.4.4.8.4.10
3.4.4.10.4.10
4.4.4.10.4.10
4.6.4.8.4.8

#MMJT_TO_anneal_parms 49 55.948512660 7.539120375 0.515069461 0.081821388 0.196291288 0.487494086 0.028397521 0.292679537 0.588638724 0.235051470 0.293746610 0.535902109 0.130094076 0.567123872 0.191951924 0.609625736 0.276773793 0.513374585 0.071223194 0.083898466 0.295475207 0.486168537 0.057257929 0.273720363 0.518579272 0.112678269 0.174715169 0.489985980 0.026167140 0.030526135 0.204189925 0.459994157 0.225586713 0.578436238 0.234788051 0.235863280 0.299492864 0.566619468 0.207813848 0.180375088 0.592518657 0.261845451 0.180359412 0.131954289 0.540207652 0.161040140 0.189720689 0.275566359 0.308747711 0.098938505
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 46 0
# 0 0 1
# 0 0 3
# 1 34 1
# 1 46 1
# 1 49 1
# 2 34 2
# 2 46 2
# 2 0 4
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 21 5
# 5 23 5