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191_6_395658 Dupes Run TOTOPOL

Structure Data

Name

191_6_395658

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

6.098

UC volume (Å³)

17709.220

avg. TD₁₀

382

Lattice Parameters

56.781

6.343

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 23 31 40 52 69 84 94 105 119 132 145 159
VS T1	3.4.6_{2}.8.6_{2}.8
CS T2	1 4 7 11 22 32 38 45 55 63 81 100 116 132 148 164
VS T2	3.4.4.10.4.10
CS T3	1 4 9 15 21 27 35 46 58 69 79 91 108 130 157 185
VS T3	4.4.4.8.6.10
CS T4	1 4 8 16 25 32 42 55 66 78 95 109 119 132 146 158
VS T4	3.8_{2}.3.8_{3}.6_{2}.0
CS T5	1 4 8 14 21 33 41 50 61 72 85 106 123 134 145 160
VS T5	3.4.6_{2}.10.6_{2}.10
CS T6	1 4 7 12 21 31 36 44 53 61 76 93 104 127 150 169
VS T6	3.4.4.8.4.10

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 1.006

data_191_6_395658_bgbmin.cif
# energy = 0.301058
#FD = 6.10 T-atoms/1000 Angstroms^3

_cell_length_a           56.7807
_cell_length_b           56.7807
_cell_length_c           6.3426
_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 0.48215 0.07311 0.23830
O O_11_1 0.46688 0.07327 0.00000
O O_11_2 0.47133 0.07324 0.50000
O O_14_1 0.48569 0.04648 0.21137
O O_15_1 0.51255 0.09939 0.21130
Si Si2 0.58559 0.22393 0.22613
O O_22_1 0.59425 0.23379 0.00000
O O_22_2 0.61131 0.22262 0.30953
O O_23_1 0.58324 0.24966 0.29799
O O_26_1 0.55865 0.19351 0.20580
Si Si3 0.61227 0.27921 0.27443
O O_33_1 0.62176 0.28860 0.50000
O O_33_2 0.63871 0.27743 0.19248
O O_33_3 0.60859 0.30429 0.19215
Si Si4 0.48697 0.03081 0.00000
O O_44_1 0.46142 0.00000 0.00000
O O_44_2 0.51498 0.02996 0.00000
Si Si5 0.52925 0.11538 0.00000
O O_55_1 0.55864 0.11728 0.00000
O O_56_1 0.53331 0.14582 0.00000
Si Si6 0.55926 0.17642 0.00000
O O_66_1 0.58766 0.17532 0.00000

_iza_sc_Energy_eV_TO2 = 0.301058

_iza_sc_FrameworkDensity = 6.098470

_iza_sc_TD10 = 380.556

loop_
_iza_sc_CoordinationSequence
1 4 8 16 25 32 42 55 66 78 95 109 119 132 146 158 
1 4 7 12 21 31 36 44 53 61 76 93 104 127 150 169 
1 4 9 15 21 27 35 46 58 69 79 91 108 130 157 185 
1 4 8 15 23 31 40 52 69 84 94 105 119 132 145 159 
1 4 8 14 21 33 41 50 61 72 85 106 123 134 145 160 
1 4 7 11 22 32 38 45 55 63 81 100 116 132 148 164

loop_
_iza_sc_VertexSymbols
3.8_{2}.3.8_{3}.6_{2}.0
3.4.4.8.4.10
4.4.4.8.6.10
3.4.6_{2}.8.6_{2}.8
3.4.6_{2}.10.6_{2}.10
3.4.4.10.4.10

#MMJT_TO_anneal_parms 49 56.780711330 6.342647735 0.482150220 0.073114258 0.238297932 0.585591889 0.223929634 0.226126810 0.612273921 0.279207347 0.274425060 0.486965054 0.030813893 0.529246244 0.115379327 0.559255719 0.176416691 0.466877464 0.073274319 0.471333569 0.073240056 0.485685670 0.046476638 0.211365121 0.512553449 0.099394589 0.211295629 0.594245190 0.233790395 0.222622701 0.309530936 0.583239137 0.249664365 0.297986207 0.558648657 0.193514551 0.205796075 0.621755655 0.288599065 0.277428608 0.192481396 0.304292709 0.192145160 0.461421640 0.029961964 0.117284524 0.533314368 0.145817039 0.175321974 0.301057540
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 34 0
# 0 0 3
# 0 0 4
# 1 33 1
# 1 46 1
# 1 0 2
# 1 0 5
# 2 34 2
# 2 46 2
# 2 47 2
# 3 11 3
# 3 21 3
# 4 21 4
# 4 0 5
# 5 21 5