Viewer

191_6_370055 Dupes Run TOTOPOL

Structure Data

Name

191_6_370055

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

6.521

UC volume (Å³)

16562.879

avg. TD₁₀

424

Lattice Parameters

57.183

5.849

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 25 36 47 57 68 81 93 102 112 128 150 173
VS T1	4.4.4.6.6.8
CS T2	1 4 9 17 26 33 44 57 68 75 86 103 118 132 146 166
VS T2	4.6.4.8.4.8
CS T3	1 4 9 17 25 31 39 51 64 76 90 108 126 138 148 164
VS T3	3.4.8.8_{3}.8.8_{3}
CS T4	1 4 8 15 26 37 46 54 65 80 94 105 118 136 154 167
VS T4	3.4.4.8_{2}.8_{2}.0
CS T5	1 4 9 17 25 32 43 56 67 78 89 104 122 136 148 164
VS T5	3.4.8.8_{3}.8.8_{3}
CS T6	1 4 8 15 26 35 42 51 62 77 94 107 119 136 154 167
VS T6	3.4.4.8_{2}.8_{2}.0

Topological Spheres data

D_i	D_f	D_sf
46.96	46.78	3.13

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_370055_bgbmin.cif
# energy = 0.192346
#FD = 6.52 T-atoms/1000 Angstroms^3

_cell_length_a           57.1833
_cell_length_b           57.1833
_cell_length_c           5.8488
_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 0.47839 0.07043 0.24618
O O_11_1 0.46241 0.06883 0.00000
O O_11_2 0.46307 0.06688 0.50000
O O_12_1 0.50603 0.09979 0.25022
O O_14_1 0.48644 0.04684 0.22557
Si Si2 0.50796 0.12923 0.24633
O O_22_1 0.49364 0.13084 0.00000
O O_22_2 0.49631 0.13299 0.50000
O O_25_1 0.53960 0.15252 0.22512
Si Si3 0.61236 0.27912 0.24628
O O_33_1 0.61280 0.27969 0.50000
O O_33_2 0.64333 0.28666 0.20592
O O_33_3 0.60460 0.30230 0.20591
O O_36_1 0.58870 0.24788 0.20950
Si Si4 0.48714 0.03055 0.00000
O O_44_1 0.46136 0.00000 0.00000
O O_44_2 0.51464 0.02929 0.00000
Si Si5 0.55633 0.16913 0.00000
O O_55_1 0.58563 0.17126 0.00000
O O_56_1 0.55947 0.19935 0.00000
Si Si6 0.58671 0.22892 0.00000
O O_66_1 0.61274 0.22547 0.00000

_iza_sc_Energy_eV_TO2 = 0.192346

_iza_sc_FrameworkDensity = 6.520625

_iza_sc_TD10 = 422.556

loop_
_iza_sc_CoordinationSequence
1 4 8 15 26 35 42 51 62 77 94 107 119 136 154 167 
1 4 8 15 26 37 46 54 65 80 94 105 118 136 154 167 
1 4 9 16 25 36 47 57 68 81 93 102 112 128 150 173 
1 4 9 17 25 31 39 51 64 76 90 108 126 138 148 164 
1 4 9 17 25 32 43 56 67 78 89 104 122 136 148 164 
1 4 9 17 26 33 44 57 68 75 86 103 118 132 146 166

loop_
_iza_sc_VertexSymbols
3.4.4.8_{2}.8_{2}.0
3.4.4.8_{2}.8_{2}.0
4.4.4.6.6.8
3.4.8.8_{3}.8.8_{3}
3.4.8.8_{3}.8.8_{3}
4.6.4.8.4.8

#MMJT_TO_anneal_parms 49 57.183344589 5.848773162 0.478385535 0.070425077 0.246181928 0.507955955 0.129233295 0.246329581 0.612355198 0.279121013 0.246281209 0.487140308 0.030548113 0.556329136 0.169133220 0.586709824 0.228915517 0.462406915 0.068826586 0.463070816 0.066882654 0.506030286 0.099791716 0.250215821 0.486444175 0.046836769 0.225566074 0.493638938 0.130843229 0.496306827 0.132989972 0.539597584 0.152518028 0.225124791 0.612798174 0.279692734 0.286655127 0.205919954 0.302298265 0.205908296 0.588701775 0.247881920 0.209504684 0.461361156 0.029286513 0.171260837 0.559468796 0.199346906 0.225470870 0.192346098
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 34 0
# 0 0 1
# 0 0 3
# 1 33 1
# 1 34 1
# 1 0 4
# 2 34 2
# 2 46 2
# 2 47 2
# 2 0 5
# 3 11 3
# 3 21 3
# 4 21 4
# 4 0 5
# 5 21 5