Viewer

191_6_440962s Dupes Run TOTOPOL

Structure Data

Name

191_6_440962s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

5.310

UC volume (Å³)

20340.720

avg. TD₁₀

343

Lattice Parameters

54.460

7.919

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 14 20 30 37 42 54 65 72 83 93 105 125 134
VS T1	4.5.4.8.4.12
CS T2	1 4 7 11 19 28 36 46 54 64 77 78 84 107 122 129
VS T2	3.4.4.5.4.12
CS T3	1 4 9 15 19 25 32 42 53 57 68 90 102 106 120 132
VS T3	4.6.4.8.4.8
CS T4	1 4 8 12 17 28 41 52 61 66 73 84 95 103 115 136
VS T4	3.6.4.12.4.12
CS T5	1 4 8 13 20 27 32 37 47 64 78 83 93 111 124 134
VS T5	4.4.4.6.4.8
CS T6	1 4 9 15 21 24 34 49 52 57 73 84 100 116 112 126
VS T6	4.5.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
47.67	47.47	4.16

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_440962s_bgbmin.cif
# energy = 0.040357
#FD = 5.31 T-atoms/1000 Angstroms^3

_cell_length_a           54.4596
_cell_length_b           54.4596
_cell_length_c           7.9193
_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 0.58527 0.22405 0.18560
O O_11_1 0.58054 0.20998 0.00000
O O_11_2 0.61426 0.22852 0.26659
O O_12_1 0.55925 0.20213 0.30445
O O_14_1 0.58900 0.25562 0.16386
Si Si2 0.55524 0.17004 0.31934
O O_22_1 0.54088 0.15643 0.50000
O O_22_2 0.58579 0.17158 0.30696
O O_25_1 0.53502 0.15025 0.16735
Si Si3 0.48629 0.03179 0.31275
O O_33_1 0.48301 0.04217 0.50000
O O_33_2 0.51568 0.03136 0.30383
O O_33_3 0.46009 0.00000 0.27856
O O_36_1 0.48660 0.05324 0.16810
Si Si4 0.60697 0.27396 0.00000
O O_44_1 0.63855 0.27711 0.00000
O O_44_2 0.60968 0.30484 0.00000
Si Si5 0.53751 0.13443 0.00000
O O_55_1 0.56769 0.13537 0.00000
O O_56_1 0.51198 0.10173 0.00000
Si Si6 0.50480 0.06902 0.00000
O O_66_1 0.53408 0.06817 0.00000

_iza_sc_Energy_eV_TO2 = 0.040357

_iza_sc_FrameworkDensity = 5.309568

_iza_sc_avgTD10 = 342.111

loop_
_iza_sc_CoordinationSequence
1 4 7 11 19 28 36 46 54 64 77 78 84 107 122 129 
1 4 9 14 20 30 37 42 54 65 72 83 93 105 125 134 
1 4 8 13 20 27 32 37 47 64 78 83 93 111 124 134 
1 4 8 12 17 28 41 52 61 66 73 84 95 103 115 136 
1 4 9 15 21 24 34 49 52 57 73 84 100 116 112 126 
1 4 9 15 19 25 32 42 53 57 68 90 102 106 120 132

loop_
_iza_sc_VertexSymbols
3.4.4.5.4.12
4.5.4.8.4.12
4.4.4.6.4.8
3.6.4.12.4.12
4.5.4.8.4.8
4.6.4.8.4.8

#MMJT_TO_anneal_parms 49 54.459639213 7.919256620 0.585270631 0.224049038 0.185599980 0.555242627 0.170038790 0.319340303 0.486288031 0.031785479 0.312749089 0.606972331 0.273956092 0.537506125 0.134425897 0.504796394 0.069017673 0.580539993 0.209981850 0.228517188 0.266590070 0.559253219 0.202125499 0.304454594 0.588998883 0.255619214 0.163860618 0.540878394 0.156428217 0.171579257 0.306956920 0.535019305 0.150249031 0.167353483 0.483014303 0.042173645 0.031356429 0.303828075 0.460092685 0.278563953 0.486596419 0.053243407 0.168103317 0.277108461 0.304840684 0.135374068 0.511980348 0.101726961 0.068166938 0.040356878
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 46 0
# 0 0 1
# 0 0 3
# 1 34 1
# 1 46 1
# 1 0 4
# 2 34 2
# 2 46 2
# 2 49 2
# 2 0 5
# 3 21 3
# 3 23 3
# 4 21 4
# 4 0 5
# 5 21 5