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191_6_85832s Dupes Run TOTOPOL

Structure Data

Name

191_6_85832s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

6.135

UC volume (Å³)

17603.209

avg. TD₁₀

421

Lattice Parameters

56.568

6.352

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 24 34 44 56 72 84 94 109 126 140 154 169
VS T1	3.4.6.8.6.8
CS T2	1 4 9 16 25 34 43 54 63 72 86 99 117 139 153 174
VS T2	4.5.4.8.4.8
CS T3	1 4 9 16 24 35 43 52 65 77 96 111 120 136 154 171
VS T3	3.4.6.8.6.8
CS T4	1 4 9 16 26 35 44 51 62 76 86 103 120 130 148 173
VS T4	4.5.4.8.4.8
CS T5	1 4 8 17 26 34 43 57 68 81 98 111 123 139 154 168
VS T5	3.3.6.0.8.8
CS T6	1 4 9 15 23 34 44 54 65 76 88 101 117 139 165 189
VS T6	4.4.4.8.5.6

Topological Spheres data

D_i	D_f	D_sf
46.83	46.66	3.36

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_85832s_bgbmin.cif
# energy = 0.250529
#FD = 6.14 T-atoms/1000 Angstroms^3

_cell_length_a           56.5677
_cell_length_b           56.5677
_cell_length_c           6.3522
_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 0.48174 0.07290 0.24995
O O_11_1 0.46707 0.06997 0.00000
O O_11_2 0.47033 0.07628 0.50000
O O_14_1 0.51232 0.09882 0.21239
O O_16_1 0.48539 0.04639 0.28738
Si Si2 0.61141 0.27823 0.24132
O O_22_1 0.61341 0.28039 0.00000
O O_22_2 0.63976 0.27952 0.30655
O O_22_3 0.60932 0.30466 0.30679
O O_23_1 0.58362 0.24905 0.28834
Si Si3 0.58388 0.22045 0.27794
O O_33_1 0.58170 0.20905 0.50000
O O_33_2 0.61258 0.22516 0.19386
O O_35_1 0.55782 0.19449 0.18475
Si Si4 0.52881 0.11477 0.00000
O O_44_1 0.55854 0.11708 0.00000
O O_45_1 0.53255 0.14525 0.00000
Si Si5 0.55893 0.17578 0.00000
O O_55_1 0.58754 0.17507 0.00000
Si Si6 0.48698 0.03106 0.50000
O O_66_1 0.46166 0.00000 0.50000
O O_66_2 0.51530 0.03061 0.50000

_iza_sc_Energy_eV_TO2 = 0.250529

_iza_sc_FrameworkDensity = 6.135195

_iza_sc_avgTD10 = 420.444

loop_
_iza_sc_CoordinationSequence
1 4 8 17 26 34 43 57 68 81 98 111 123 139 154 168 
1 4 9 15 23 34 44 54 65 76 88 101 117 139 165 189 
1 4 9 16 25 34 43 54 63 72 86 99 117 139 153 174 
1 4 9 16 24 35 43 52 65 77 96 111 120 136 154 171 
1 4 9 16 26 35 44 51 62 76 86 103 120 130 148 173 
1 4 9 16 24 34 44 56 72 84 94 109 126 140 154 169

loop_
_iza_sc_VertexSymbols
3.3.6.0.8.8
4.4.4.8.5.6
4.5.4.8.4.8
3.4.6.8.6.8
4.5.4.8.4.8
3.4.6.8.6.8

#MMJT_TO_anneal_parms 49 56.567747096 6.352240927 0.481741054 0.072898103 0.249945795 0.611407091 0.278231600 0.241315515 0.583878925 0.220446249 0.277938668 0.528814333 0.114771280 0.558927319 0.175784486 0.486976378 0.031061027 0.467073396 0.069967245 0.470330334 0.076282956 0.512318061 0.098815927 0.212393300 0.485394505 0.046391937 0.287383853 0.613412830 0.280393475 0.279521447 0.306554951 0.304662034 0.306786134 0.583616731 0.249048576 0.288340845 0.581701954 0.209048969 0.225157333 0.193855031 0.557821422 0.194489724 0.184750532 0.117078125 0.532553051 0.145248744 0.175072459 0.461657467 0.030605455 0.250528835
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 34 0
# 0 0 3
# 0 0 5
# 1 33 1
# 1 46 1
# 1 47 1
# 1 0 2
# 2 34 2
# 2 46 2
# 2 0 4
# 3 21 3
# 3 0 4
# 4 21 4
# 5 12 5
# 5 22 5