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191_6_62893s Dupes Run TOTOPOL

Structure Data

Name

191_6_62893s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

6.461

UC volume (Å³)

16715.231

avg. TD₁₀

432

Lattice Parameters

55.022

6.375

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 40 54 66 76 85 96 110 127 149 174 196
VS T1	4.6.4.6.4.8
CS T2	1 4 9 14 22 31 41 50 61 77 94 111 122 134 150 171
VS T2	4.8.4.8.4.10
CS T3	1 4 7 12 19 27 37 50 61 72 90 103 116 134 149 162
VS T3	3.4.4.8.4.10
CS T4	1 4 7 10 18 28 36 50 68 78 88 105 120 136 154 167
VS T4	3.4.4.10.4.10
CS T5	1 4 9 18 26 35 46 55 68 82 96 113 128 136 154 177
VS T5	3.4.6.8.6.8
CS T6	1 4 9 19 32 41 50 62 72 83 97 108 125 147 161 181
VS T6	3.8_{3}.4.8_{3}.6.0

Topological Spheres data

D_i	D_f	D_sf
48.16	47.76	3.37

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_62893s_bgbmin.cif
# energy = 0.276817
#FD = 6.46 T-atoms/1000 Angstroms^3

_cell_length_a           55.0221
_cell_length_b           55.0221
_cell_length_c           6.3754
_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 0.55297 0.22676 0.24982
O O_11_1 0.53904 0.22651 0.00000
O O_11_2 0.53723 0.22025 0.50000
O O_12_1 0.58035 0.25738 0.28618
O O_14_1 0.56439 0.20485 0.21147
Si Si2 0.61283 0.27937 0.24037
O O_22_1 0.61511 0.28109 0.00000
O O_22_2 0.63438 0.26877 0.30627
O O_22_3 0.62246 0.31123 0.30692
Si Si3 0.51346 0.08054 0.27934
O O_33_1 0.52322 0.09317 0.50000
O O_33_2 0.53829 0.07659 0.19277
O O_35_1 0.51189 0.10616 0.18198
O O_36_1 0.48513 0.04959 0.29917
Si Si4 0.56484 0.18836 0.00000
O O_44_1 0.59292 0.18583 0.00000
O O_45_1 0.53721 0.15705 0.00000
Si Si5 0.53276 0.12555 0.00000
O O_55_1 0.56318 0.12635 0.00000
Si Si6 0.48573 0.03145 0.50000
O O_66_1 0.45857 0.00000 0.50000
O O_66_2 0.51507 0.03013 0.50000

_iza_sc_Energy_eV_TO2 = 0.276817

_iza_sc_FrameworkDensity = 6.461213

_iza_sc_avgTD10 = 430.889

loop_
_iza_sc_CoordinationSequence
1 4 9 19 32 41 50 62 72 83 97 108 125 147 161 181 
1 4 9 16 26 40 54 66 76 85 96 110 127 149 174 196 
1 4 7 12 19 27 37 50 61 72 90 103 116 134 149 162 
1 4 9 18 26 35 46 55 68 82 96 113 128 136 154 177 
1 4 9 14 22 31 41 50 61 77 94 111 122 134 150 171 
1 4 7 10 18 28 36 50 68 78 88 105 120 136 154 167

loop_
_iza_sc_VertexSymbols
3.8_{3}.4.8_{3}.6.0
4.6.4.6.4.8
3.4.4.8.4.10
3.4.6.8.6.8
4.8.4.8.4.10
3.4.4.10.4.10

#MMJT_TO_anneal_parms 49 55.022109172 6.375358167 0.552967619 0.226762593 0.249816342 0.612825048 0.279369964 0.240372214 0.513455694 0.080540050 0.279337510 0.564838264 0.188356277 0.532758736 0.125545650 0.485734254 0.031450302 0.539042514 0.226514030 0.537230829 0.220245745 0.580354671 0.257379015 0.286184983 0.564386679 0.204846833 0.211474242 0.615114158 0.281094859 0.268767039 0.306273644 0.311230940 0.306924729 0.523216310 0.093169542 0.076585182 0.192768815 0.511893213 0.106163976 0.181977272 0.485132640 0.049590479 0.299174789 0.185834321 0.537210797 0.157054896 0.126352223 0.458570908 0.030133169 0.276816635
# 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 47 1
# 2 34 2
# 2 46 2
# 2 0 4
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 12 5
# 5 22 5