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191_6_400523 Dupes Run TOTOPOL

Structure Data

Name

191_6_400523

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

5.352

UC volume (Å³)

20179.642

avg. TD₁₀

364

Lattice Parameters

55.968

7.439

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 23 33 42 50 58 66 74 83 95 112 134 158
VS T1	4.4.4.8.5.6
CS T2	1 4 9 15 24 32 38 47 55 63 75 88 100 114 124 134
VS T2	4.5.4.8.4.8
CS T3	1 4 8 13 20 27 35 46 56 66 80 92 99 109 121 130
VS T3	4.4.4.8.4.8
CS T4	1 4 8 14 21 29 37 44 53 64 77 90 103 112 119 132
VS T4	4.4.4.8.4.8
CS T5	1 4 9 16 24 32 40 48 56 64 73 84 97 112 129 147
VS T5	4.5.4.8.4.8
CS T6	1 4 8 13 19 25 34 46 59 72 80 87 99 110 119 131
VS T6	4.4.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
49.44	48.92	3.95

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_400523_bgbmin.cif
# energy = 0.019752
#FD = 5.35 T-atoms/1000 Angstroms^3

_cell_length_a           55.9684
_cell_length_b           55.9684
_cell_length_c           7.4387
_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 0.61366 0.28036 0.21253
O O_11_1 0.61884 0.28561 0.00000
O O_11_2 0.64041 0.28082 0.30222
O O_11_3 0.60920 0.30460 0.29857
O O_12_1 0.58632 0.25038 0.24069
Si Si2 0.58139 0.22045 0.30154
O O_22_1 0.56855 0.21396 0.50000
O O_22_2 0.61027 0.22054 0.30008
O O_24_1 0.55958 0.19631 0.17369
Si Si3 0.50830 0.07429 0.29332
O O_33_1 0.49790 0.07429 0.50000
O O_33_2 0.53714 0.07428 0.30126
O O_35_1 0.51306 0.10147 0.18101
O O_36_1 0.48586 0.04711 0.18096
Si Si4 0.56096 0.17977 0.00000
O O_44_1 0.58959 0.17917 0.00000
O O_45_1 0.53487 0.14854 0.00000
Si Si5 0.52986 0.11737 0.00000
O O_55_1 0.55940 0.11881 0.00000
Si Si6 0.48675 0.03119 0.00000
O O_66_1 0.46060 0.00000 0.00000
O O_66_2 0.51491 0.02982 0.00000

_iza_sc_Energy_eV_TO2 = 0.019752

_iza_sc_FrameworkDensity = 5.351957

_iza_sc_TD10 = 362.556

loop_
_iza_sc_CoordinationSequence
1 4 9 15 23 33 42 50 58 66 74 83 95 112 134 158 
1 4 9 16 24 32 40 48 56 64 73 84 97 112 129 147 
1 4 8 13 20 27 35 46 56 66 80 92 99 109 121 130 
1 4 9 15 24 32 38 47 55 63 75 88 100 114 124 134 
1 4 8 14 21 29 37 44 53 64 77 90 103 112 119 132 
1 4 8 13 19 25 34 46 59 72 80 87 99 110 119 131

loop_
_iza_sc_VertexSymbols
4.4.4.8.5.6
4.5.4.8.4.8
4.4.4.8.4.8
4.5.4.8.4.8
4.4.4.8.4.8
4.4.4.8.4.8

#MMJT_TO_anneal_parms 49 55.968405308 7.438659061 0.613658548 0.280357587 0.212527875 0.581389593 0.220453081 0.301543256 0.508300416 0.074290681 0.293320016 0.560960019 0.179766339 0.529861686 0.117373727 0.486754529 0.031190629 0.618838741 0.285605025 0.280821218 0.302219391 0.304600199 0.298573962 0.586324979 0.250379345 0.240694927 0.568550554 0.213962956 0.220540953 0.300081997 0.559577713 0.196312484 0.173690578 0.497904137 0.074290662 0.074278910 0.301262960 0.513059112 0.101473207 0.181010424 0.485860941 0.047112766 0.180956913 0.179172340 0.534872357 0.148537932 0.118806018 0.460597997 0.029822297 0.019751875
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 34 1
# 1 46 1
# 1 0 3
# 2 34 2
# 2 46 2
# 2 0 4
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 11 5
# 5 21 5