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191_6_142394 Dupes Run TOTOPOL

Structure Data

Name

191_6_142394

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

5.372

UC volume (Å³)

20102.832

avg. TD₁₀

382

Lattice Parameters

54.824

7.723

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 14 21 32 42 49 58 71 80 87 101 120 136 145
VS T1	4.5.4.5.4.8
CS T2	1 4 8 13 20 28 34 40 54 74 88 95 108 126 134 138
VS T2	4.4.4.6.4.8
CS T3	1 4 9 15 20 25 34 48 59 65 79 102 114 116 130 150
VS T3	4.6.4.8.4.8
CS T4	1 4 9 15 24 37 46 51 60 72 81 86 97 117 134 147
VS T4	4.5.4.5.4.8
CS T5	1 4 10 19 28 36 46 56 64 70 78 91 101 111 131 161
VS T5	4.8.4.8.5.6
CS T6	1 4 9 16 21 26 39 53 59 65 81 97 108 120 132 149
VS T6	4.5.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
48.14	47.97	3.57

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_142394_bgbmin.cif
# energy = 0.010788
#FD = 5.37 T-atoms/1000 Angstroms^3

_cell_length_a           54.8243
_cell_length_b           54.8243
_cell_length_c           7.7229
_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 0.58862 0.23617 0.19479
O O_11_1 0.58367 0.24383 0.00000
O O_11_2 0.61781 0.23562 0.20211
O O_12_1 0.56269 0.20550 0.24868
O O_16_1 0.59021 0.25978 0.32839
Si Si2 0.55804 0.17496 0.30495
O O_22_1 0.54539 0.16755 0.50000
O O_22_2 0.58786 0.17572 0.29938
O O_24_1 0.53628 0.15112 0.17156
Si Si3 0.48621 0.03125 0.30729
O O_33_1 0.47939 0.03808 0.50000
O O_33_2 0.51618 0.03237 0.30958
O O_33_3 0.46179 0.00000 0.24917
O O_35_1 0.48770 0.05449 0.17113
Si Si4 0.53802 0.13498 0.00000
O O_44_1 0.56742 0.13485 0.00000
O O_45_1 0.51201 0.10280 0.00000
Si Si5 0.50575 0.07059 0.00000
O O_55_1 0.53525 0.07049 0.00000
Si Si6 0.60834 0.27547 0.50000
O O_66_1 0.63704 0.27408 0.50000
O O_66_2 0.61614 0.30807 0.50000

_iza_sc_Energy_eV_TO2 = 0.010788

_iza_sc_FrameworkDensity = 5.372368

_iza_sc_TD10 = 380.667

loop_
_iza_sc_CoordinationSequence
1 4 9 15 24 37 46 51 60 72 81 86 97 117 134 147 
1 4 9 14 21 32 42 49 58 71 80 87 101 120 136 145 
1 4 8 13 20 28 34 40 54 74 88 95 108 126 134 138 
1 4 9 16 21 26 39 53 59 65 81 97 108 120 132 149 
1 4 9 15 20 25 34 48 59 65 79 102 114 116 130 150 
1 4 10 19 28 36 46 56 64 70 78 91 101 111 131 161

loop_
_iza_sc_VertexSymbols
4.5.4.5.4.8
4.5.4.5.4.8
4.4.4.6.4.8
4.5.4.8.4.8
4.6.4.8.4.8
4.8.4.8.5.6

#MMJT_TO_anneal_parms 49 54.824250077 7.722927737 0.588623309 0.236174968 0.194791548 0.558044723 0.174960897 0.304952336 0.486205534 0.031250186 0.307294958 0.538021048 0.134980707 0.505753012 0.070585108 0.608335464 0.275467337 0.583673974 0.243830027 0.235622235 0.202112687 0.562690803 0.205502344 0.248682718 0.590205737 0.259782127 0.328394701 0.545390280 0.167552885 0.175723533 0.299381824 0.536280948 0.151118034 0.171556817 0.479386099 0.038083882 0.032367921 0.309575274 0.461791584 0.249167677 0.487695252 0.054488417 0.171128807 0.134849332 0.512008628 0.102804883 0.070492531 0.274083455 0.308070323 0.010788009
# 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 49 2
# 2 0 4
# 3 21 3
# 3 0 4
# 4 21 4
# 5 22 5
# 5 24 5