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191_6_440878 Dupes Run TOTOPOL

Structure Data

Name

191_6_440878

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

5.428

UC volume (Å³)

19897.875

avg. TD₁₀

349

Lattice Parameters

53.839

7.927

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 25 35 44 51 58 67 75 81 89 102 120 140
VS T1	4.4.4.6.6.8
CS T2	1 4 9 17 24 31 40 51 60 63 72 85 94 104 116 132
VS T2	4.6.4.8.4.8
CS T3	1 4 7 10 16 24 32 41 49 61 77 85 94 111 124 131
VS T3	3.4.4.5.4.12
CS T4	1 4 7 9 13 23 33 39 52 64 70 88 106 110 120 136
VS T4	3.4.4.12.4.12
CS T5	1 4 9 14 19 28 36 41 52 65 75 86 96 108 124 133
VS T5	4.5.4.8.4.12
CS T6	1 4 9 15 23 28 35 48 55 62 73 82 96 110 114 128
VS T6	4.5.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
47.26	46.62	4.47

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_440878_bgbmin.cif
# energy = 0.040433
#FD = 5.43 T-atoms/1000 Angstroms^3

_cell_length_a           53.8387
_cell_length_b           53.8387
_cell_length_c           7.9266
_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 0.51405 0.08236 0.18550
O O_11_1 0.52350 0.09661 0.00000
O O_11_2 0.53888 0.07776 0.26571
O O_12_1 0.51007 0.10462 0.30470
O O_14_1 0.48570 0.05043 0.16356
Si Si2 0.53843 0.13711 0.31937
O O_22_1 0.53771 0.15087 0.50000
O O_22_2 0.56779 0.13559 0.30647
O O_25_1 0.53788 0.15708 0.16734
Si Si3 0.60795 0.27557 0.31573
O O_33_1 0.59254 0.26650 0.50000
O O_33_2 0.63631 0.27263 0.31856
O O_33_3 0.61708 0.30854 0.27540
O O_36_1 0.58662 0.25487 0.16804
Si Si4 0.48559 0.03197 0.00000
O O_44_1 0.45751 0.00000 0.00000
O O_44_2 0.51496 0.02991 0.00000
Si Si5 0.55645 0.17293 0.00000
O O_55_1 0.58584 0.17167 0.00000
O O_56_1 0.56407 0.20605 0.00000
Si Si6 0.58952 0.23919 0.00000
O O_66_1 0.62030 0.24060 0.00000

_iza_sc_Energy_eV_TO2 = 0.040433

_iza_sc_FrameworkDensity = 5.427728

_iza_sc_TD10 = 348.111

loop_
_iza_sc_CoordinationSequence
1 4 7 10 16 24 32 41 49 61 77 85 94 111 124 131 
1 4 9 14 19 28 36 41 52 65 75 86 96 108 124 133 
1 4 9 16 25 35 44 51 58 67 75 81 89 102 120 140 
1 4 7 9 13 23 33 39 52 64 70 88 106 110 120 136 
1 4 9 15 23 28 35 48 55 62 73 82 96 110 114 128 
1 4 9 17 24 31 40 51 60 63 72 85 94 104 116 132

loop_
_iza_sc_VertexSymbols
3.4.4.5.4.12
4.5.4.8.4.12
4.4.4.6.6.8
3.4.4.12.4.12
4.5.4.8.4.8
4.6.4.8.4.8

#MMJT_TO_anneal_parms 49 53.838696408 7.926581712 0.514054644 0.082361573 0.185502388 0.538430293 0.137107003 0.319369621 0.607952570 0.275568379 0.315728142 0.485593954 0.031965770 0.556450450 0.172927981 0.589515604 0.239193371 0.523497174 0.096613772 0.077760561 0.265709620 0.510070007 0.104620668 0.304701990 0.485699700 0.050428652 0.163564821 0.537705888 0.150872029 0.135586252 0.306466376 0.537875869 0.157078043 0.167338949 0.592542707 0.266501401 0.272627062 0.318555870 0.308538717 0.275397804 0.586623317 0.254865566 0.168038127 0.457512899 0.029913357 0.171671408 0.564068213 0.206050615 0.240602233 0.040432510
# 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 0 4
# 2 34 2
# 2 46 2
# 2 47 2
# 2 0 5
# 3 11 3
# 3 21 3
# 4 21 4
# 4 0 5
# 5 21 5