Viewer

191_6_331208s Dupes Run TOTOPOL

Structure Data

Name

191_6_331208s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

6.370

UC volume (Å³)

16953.482

avg. TD₁₀

421

Lattice Parameters

57.858

5.848

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 26 34 41 51 67 83 93 99 113 137 158 170
VS T1	3.4.5.8_{3}.6.0
CS T2	1 4 9 17 25 32 45 62 73 80 89 102 116 130 148 168
VS T2	3.4.6.8.6.8
CS T3	1 4 9 15 21 27 35 45 52 64 88 114 132 140 148 164
VS T3	4.5.4.8.4.8
CS T4	1 4 8 15 28 41 49 57 70 85 94 100 112 127 139 152
VS T4	3.4.4.8_{2}.12_{4}.0
CS T5	1 4 9 15 22 30 36 43 57 75 90 103 120 140 157 168
VS T5	4.4.4.5.6.8
CS T6	1 4 9 17 26 37 52 67 76 81 92 107 120 128 140 164
VS T6	3.4.8.8.8.8

Topological Spheres data

D_i	D_f	D_sf
48.79	48.49	3.15

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_331208s_bgbmin.cif
# energy = 0.214706
#FD = 6.37 T-atoms/1000 Angstroms^3

_cell_length_a           57.8581
_cell_length_b           57.8581
_cell_length_c           5.8479
_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 0.60331 0.27807 0.24625
O O_11_1 0.62053 0.28719 0.00000
O O_11_2 0.61897 0.28473 0.50000
O O_11_3 0.58535 0.29268 0.24897
O O_14_1 0.58469 0.24558 0.22271
Si Si2 0.50774 0.13095 0.24041
O O_22_1 0.49406 0.13468 0.00000
O O_22_2 0.49638 0.13333 0.50000
O O_23_1 0.50512 0.10190 0.21787
O O_25_1 0.53937 0.15328 0.22530
Si Si3 0.51250 0.07874 0.24680
O O_33_1 0.51304 0.07749 0.50000
O O_33_2 0.54314 0.08629 0.20539
O O_36_1 0.48888 0.04810 0.20667
Si Si4 0.58658 0.22965 0.00000
O O_44_1 0.61499 0.22999 0.00000
O O_45_1 0.56196 0.19921 0.00000
Si Si5 0.55656 0.16890 0.00000
O O_55_1 0.58460 0.16920 0.00000
Si Si6 0.48693 0.02909 0.00000
O O_66_1 0.45960 0.00000 0.00000
O O_66_2 0.51305 0.02609 0.00000

_iza_sc_Energy_eV_TO2 = 0.214706

_iza_sc_FrameworkDensity = 6.370406

_iza_sc_avgTD10 = 420.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 28 41 49 57 70 85 94 100 112 127 139 152 
1 4 9 17 26 34 41 51 67 83 93 99 113 137 158 170 
1 4 9 15 22 30 36 43 57 75 90 103 120 140 157 168 
1 4 9 17 26 37 52 67 76 81 92 107 120 128 140 164 
1 4 9 17 25 32 45 62 73 80 89 102 116 130 148 168 
1 4 9 15 21 27 35 45 52 64 88 114 132 140 148 164

loop_
_iza_sc_VertexSymbols
3.4.4.8_{2}.12_{4}.0
3.4.5.8_{3}.6.0
4.4.4.5.6.8
3.4.8.8.8.8
3.4.6.8.6.8
4.5.4.8.4.8

#MMJT_TO_anneal_parms 49 57.858096336 5.847870450 0.603307080 0.278065309 0.246250877 0.507739197 0.130947056 0.240413648 0.512504940 0.078737484 0.246795755 0.586578079 0.229654309 0.556559644 0.168898510 0.486929210 0.029085650 0.620527390 0.287192083 0.618969201 0.284728579 0.292676439 0.248966317 0.584687485 0.245578192 0.222711884 0.494060453 0.134681694 0.496379925 0.133332442 0.505121008 0.101896868 0.217873206 0.539373257 0.153280424 0.225304435 0.513043179 0.077489881 0.086286154 0.205387213 0.488884147 0.048101515 0.206672626 0.229987823 0.561958761 0.199211378 0.169198349 0.459604093 0.026090277 0.214706057
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 34 0
# 0 47 0
# 0 0 3
# 1 33 1
# 1 34 1
# 1 0 2
# 1 0 4
# 2 34 2
# 2 46 2
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 11 5
# 5 21 5