Viewer

191_6_87436s Dupes Run TOTOPOL

Structure Data

Name

191_6_87436s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.31

FD (T/1000 Å³)

6.308

UC volume (Å³)

17122.060

avg. TD₁₀

391

Lattice Parameters

55.425

6.436

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 36 44 56 74 90 100 109 120 132 144 159
VS T1	4.6.4.6.4.7
CS T2	1 4 9 17 24 33 46 58 69 85 103 114 122 132 146 164
VS T2	4.6.4.7.4.7
CS T3	1 4 8 12 19 27 35 46 58 69 81 95 116 142 160 177
VS T3	4.4.4.5.4.12
CS T4	1 4 9 15 21 30 39 48 61 72 80 97 120 138 153 168
VS T4	4.5.4.7.4.12
CS T5	1 4 9 16 23 30 41 55 63 71 89 105 116 130 148 167
VS T5	4.5.4.7.4.7
CS T6	1 4 8 12 16 24 36 48 58 69 84 101 118 139 168 199
VS T6	4.4.4.6.4.12

Topological Spheres data

D_i	D_f	D_sf
48.82	48.72	2.59

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_87436s_bgbmin.cif
# energy = 0.313443
#FD = 6.31 T-atoms/1000 Angstroms^3

_cell_length_a           55.4253
_cell_length_b           55.4253
_cell_length_c           6.4359
_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 0.61045 0.27727 0.24128
O O_11_1 0.61085 0.27809 0.00000
O O_11_2 0.63969 0.27938 0.30605
O O_11_3 0.60819 0.30409 0.30761
O O_12_1 0.58300 0.24768 0.30430
Si Si2 0.58153 0.21878 0.23974
O O_22_1 0.58307 0.21976 0.00000
O O_22_2 0.60915 0.21830 0.30832
O O_23_1 0.55261 0.18990 0.29201
Si Si3 0.55338 0.16063 0.27974
O O_33_1 0.55120 0.14896 0.50000
O O_33_2 0.58269 0.16538 0.19330
O O_34_1 0.52683 0.13417 0.18454
Si Si4 0.52833 0.11549 0.00000
O O_44_1 0.55765 0.11529 0.00000
O O_45_1 0.50233 0.08385 0.00000
Si Si5 0.49644 0.05187 0.00000
O O_55_1 0.52673 0.05345 0.00000
O O_56_1 0.48288 0.04072 0.24940
Si Si6 0.48975 0.03360 0.50000
O O_66_1 0.47557 0.00000 0.50000
O O_66_2 0.52304 0.04608 0.50000

_iza_sc_Energy_eV_TO2 = 0.313443

_iza_sc_FrameworkDensity = 6.307647

_iza_sc_avgTD10 = 389.667

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 24 36 48 58 69 84 101 118 139 168 199 
1 4 8 12 19 27 35 46 58 69 81 95 116 142 160 177 
1 4 9 15 21 30 39 48 61 72 80 97 120 138 153 168 
1 4 9 16 23 30 41 55 63 71 89 105 116 130 148 167 
1 4 9 17 24 33 46 58 69 85 103 114 122 132 146 164 
1 4 9 16 26 36 44 56 74 90 100 109 120 132 144 159

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.12
4.4.4.5.4.12
4.5.4.7.4.12
4.5.4.7.4.7
4.6.4.7.4.7
4.6.4.6.4.7

#MMJT_TO_anneal_parms 49 55.425337146 6.435896985 0.610449734 0.277272117 0.241278550 0.581530039 0.218781611 0.239735403 0.553378336 0.160633919 0.279738007 0.528326477 0.115488439 0.496435761 0.051869748 0.489746759 0.033596582 0.610848483 0.278093540 0.279375345 0.306049730 0.304092868 0.307610295 0.582999326 0.247684754 0.304297955 0.583073956 0.219759645 0.218297744 0.308317277 0.552607211 0.189895256 0.292008308 0.551201740 0.148956997 0.165378728 0.193303670 0.526826771 0.134173093 0.184535540 0.115291664 0.502329831 0.083852299 0.053450529 0.482882605 0.040716992 0.249396426 0.475570207 0.046081637 0.313442560
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 33 1
# 1 46 1
# 1 0 2
# 2 34 2
# 2 46 2
# 2 0 3
# 3 21 3
# 3 0 4
# 4 21 4
# 4 0 5
# 5 12 5
# 5 22 5