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191_6_64008s Dupes Run TOTOPOL

Structure Data

Name

191_6_64008s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

6.234

UC volume (Å³)

17324.172

avg. TD₁₀

434

Lattice Parameters

56.149

6.345

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 39 49 57 70 84 95 105 120 142 161 176
VS T1	4.4.4.5.6.8
CS T2	1 4 9 15 22 27 38 52 65 73 91 116 130 138 154 176
VS T2	4.6.4.8.4.8
CS T3	1 4 10 19 28 38 50 62 72 82 96 113 125 137 159 191
VS T3	4.8.4.8.5.6
CS T4	1 4 8 13 20 29 37 45 61 82 97 107 124 146 158 165
VS T4	4.4.4.6.4.8
CS T5	1 4 9 18 23 30 45 59 69 79 95 115 128 140 156 177
VS T5	3.4.6.8.6.8
CS T6	1 4 9 17 27 38 50 60 70 85 97 105 121 143 161 173
VS T6	3.5.4.8_{3}.6.0

Topological Spheres data

D_i	D_f	D_sf
48.26	48.13	3.32

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_64008s_bgbmin.cif
# energy = 0.227749
#FD = 6.23 T-atoms/1000 Angstroms^3

_cell_length_a           56.1494
_cell_length_b           56.1494
_cell_length_c           6.3450
_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 0.52833 0.17527 0.25016
O O_11_1 0.51467 0.17503 0.00000
O O_11_2 0.51273 0.16879 0.50000
O O_12_1 0.55506 0.20535 0.28749
O O_14_1 0.53946 0.15371 0.21215
Si Si2 0.58700 0.22635 0.24074
O O_22_1 0.58888 0.22751 0.00000
O O_22_2 0.60772 0.21544 0.30579
O O_26_1 0.59738 0.25779 0.30203
Si Si3 0.48644 0.02817 0.25830
O O_33_1 0.48638 0.02905 0.50000
O O_33_2 0.51346 0.02692 0.19760
O O_33_3 0.45813 0.00000 0.19690
O O_35_1 0.48966 0.05744 0.19243
Si Si4 0.54001 0.13755 0.00000
O O_44_1 0.56769 0.13539 0.00000
O O_45_1 0.51311 0.10669 0.00000
Si Si5 0.50878 0.07579 0.00000
O O_55_1 0.53854 0.07708 0.00000
Si Si6 0.61175 0.27768 0.50000
O O_66_1 0.64467 0.28933 0.50000
O O_66_2 0.60504 0.30252 0.50000

_iza_sc_Energy_eV_TO2 = 0.227749

_iza_sc_FrameworkDensity = 6.234030

_iza_sc_avgTD10 = 433.444

loop_
_iza_sc_CoordinationSequence
1 4 9 17 27 38 50 60 70 85 97 105 121 143 161 173 
1 4 9 16 26 39 49 57 70 84 95 105 120 142 161 176 
1 4 8 13 20 29 37 45 61 82 97 107 124 146 158 165 
1 4 9 18 23 30 45 59 69 79 95 115 128 140 156 177 
1 4 9 15 22 27 38 52 65 73 91 116 130 138 154 176 
1 4 10 19 28 38 50 62 72 82 96 113 125 137 159 191

loop_
_iza_sc_VertexSymbols
3.5.4.8_{3}.6.0
4.4.4.5.6.8
4.4.4.6.4.8
3.4.6.8.6.8
4.6.4.8.4.8
4.8.4.8.5.6

#MMJT_TO_anneal_parms 49 56.149366778 6.345042291 0.528328127 0.175265792 0.250159110 0.586995951 0.226349149 0.240738987 0.486439459 0.028168977 0.258298478 0.540007721 0.137548595 0.508784790 0.075792210 0.611746864 0.277681915 0.514670827 0.175029544 0.512731683 0.168788731 0.555063509 0.205353873 0.287485972 0.539457344 0.153711719 0.212151036 0.588880908 0.227506335 0.215439997 0.305787648 0.597384148 0.257793905 0.302025086 0.486381808 0.029050646 0.026920943 0.197599509 0.458125252 0.196901440 0.489655762 0.057443820 0.192430220 0.135389389 0.513114415 0.106694970 0.077078690 0.289332506 0.302520497 0.227748699
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 34 0
# 0 0 1
# 0 0 3
# 1 33 1
# 1 46 1
# 1 0 5
# 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