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191_6_142373 Dupes Run TOTOPOL

Structure Data

Name

191_6_142373

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

5.306

UC volume (Å³)

20356.005

avg. TD₁₀

378

Lattice Parameters

55.231

7.705

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 25 31 41 56 65 68 79 95 106 114 128 154
VS T1	4.6.4.8.4.8
CS T2	1 4 9 16 22 26 34 46 56 66 80 97 112 120 130 149
VS T2	4.5.4.8.4.8
CS T3	1 4 9 14 20 29 36 43 53 66 81 94 106 121 136 145
VS T3	4.5.4.5.4.8
CS T4	1 4 9 14 20 30 39 44 54 69 82 92 103 120 136 145
VS T4	4.5.4.5.4.8
CS T5	1 4 9 16 25 36 46 54 63 74 83 90 100 117 136 154
VS T5	4.4.4.6.6.8
CS T6	1 4 9 16 23 29 39 50 58 69 80 91 106 118 130 149
VS T6	4.5.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
48.75	48.24	3.58

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_142373_bgbmin.cif
# energy = 0.009939
#FD = 5.31 T-atoms/1000 Angstroms^3

_cell_length_a           55.2307
_cell_length_b           55.2307
_cell_length_c           7.7055
_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 0.50668 0.07177 0.19541
O O_11_1 0.49419 0.06435 0.00000
O O_11_2 0.53633 0.07267 0.20167
O O_12_1 0.51111 0.10207 0.25125
O O_16_1 0.48506 0.04800 0.32840
Si Si2 0.53701 0.13244 0.30534
O O_22_1 0.53206 0.14020 0.50000
O O_22_2 0.56578 0.13155 0.29926
O O_24_1 0.53906 0.15598 0.17137
Si Si3 0.60910 0.27631 0.30129
O O_33_1 0.59820 0.26864 0.50000
O O_33_2 0.63971 0.27943 0.28408
O O_33_3 0.61106 0.30553 0.24661
O O_35_1 0.58740 0.25178 0.17242
Si Si4 0.55680 0.17218 0.00000
O O_44_1 0.58640 0.17281 0.00000
O O_45_1 0.56230 0.20391 0.00000
Si Si5 0.58859 0.23556 0.00000
O O_55_1 0.61729 0.23459 0.00000
Si Si6 0.48666 0.03186 0.50000
O O_66_1 0.46064 0.00000 0.50000
O O_66_2 0.51574 0.03148 0.50000

_iza_sc_Energy_eV_TO2 = 0.009939

_iza_sc_FrameworkDensity = 5.305556

_iza_sc_TD10 = 376.778

loop_
_iza_sc_CoordinationSequence
1 4 9 14 20 29 36 43 53 66 81 94 106 121 136 145 
1 4 9 14 20 30 39 44 54 69 82 92 103 120 136 145 
1 4 9 16 25 36 46 54 63 74 83 90 100 117 136 154 
1 4 9 16 23 29 39 50 58 69 80 91 106 118 130 149 
1 4 9 17 25 31 41 56 65 68 79 95 106 114 128 154 
1 4 9 16 22 26 34 46 56 66 80 97 112 120 130 149

loop_
_iza_sc_VertexSymbols
4.5.4.5.4.8
4.5.4.5.4.8
4.4.4.6.6.8
4.5.4.8.4.8
4.6.4.8.4.8
4.5.4.8.4.8

#MMJT_TO_anneal_parms 49 55.230695621 7.705506071 0.506675415 0.071771250 0.195409091 0.537007523 0.132438310 0.305343955 0.609104003 0.276313309 0.301286293 0.556798710 0.172183268 0.588591563 0.235562026 0.486656757 0.031858853 0.494187167 0.064347956 0.072669491 0.201674156 0.511109776 0.102065001 0.251246544 0.485055275 0.048001540 0.328398942 0.532061894 0.140197865 0.131554792 0.299255049 0.539063627 0.155980020 0.171366543 0.598203952 0.268644458 0.279429187 0.284079367 0.305530182 0.246608788 0.587399679 0.251778098 0.172419079 0.172808645 0.562302966 0.203906017 0.234586417 0.460640523 0.031484798 0.009938756
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 46 0
# 0 0 1
# 0 0 5
# 1 34 1
# 1 46 1
# 1 0 3
# 2 34 2
# 2 46 2
# 2 47 2
# 2 0 4
# 3 21 3
# 3 0 4
# 4 21 4
# 5 12 5
# 5 22 5