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191_6_513684s Dupes Run TOTOPOL

Structure Data

Name

191_6_513684s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

5.364

UC volume (Å³)

20134.335

avg. TD₁₀

347

Lattice Parameters

56.332

7.327

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 19 25 34 46 57 68 76 81 93 106 113 125
VS T1	4.4.4.8.4.8
CS T2	1 4 9 15 22 30 36 43 53 61 71 86 98 108 120 130
VS T2	4.8.4.8.4.10
CS T3	1 4 8 13 20 27 34 44 54 63 76 88 94 103 116 125
VS T3	4.4.4.8.4.8
CS T4	1 4 8 14 22 29 37 46 53 61 71 81 94 110 125 142
VS T4	4.4.4.8.4.10
CS T5	1 4 8 12 18 28 39 48 56 64 72 81 93 110 132 155
VS T5	4.4.4.6.4.10
CS T6	1 4 8 14 21 27 35 42 49 62 75 86 99 108 113 126
VS T6	4.4.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
49.77	49.26	3.93

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_513684s_bgbmin.cif
# energy = 0.014406
#FD = 5.36 T-atoms/1000 Angstroms^3

_cell_length_a           56.3316
_cell_length_b           56.3316
_cell_length_c           7.3266
_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 0.61330 0.28015 0.27945
O O_11_1 0.61285 0.28026 0.50000
O O_11_2 0.64325 0.28651 0.20975
O O_11_3 0.60706 0.30353 0.20335
O O_12_1 0.58999 0.25013 0.20586
Si Si2 0.58196 0.22081 0.29829
O O_22_1 0.56967 0.21931 0.50000
O O_22_2 0.60906 0.21811 0.31293
O O_24_1 0.55937 0.19560 0.17801
Si Si3 0.50842 0.07415 0.29280
O O_33_1 0.49781 0.07414 0.50000
O O_33_2 0.53708 0.07416 0.30206
O O_35_1 0.51314 0.10126 0.18202
O O_36_1 0.48604 0.04702 0.18195
Si Si4 0.56086 0.17936 0.00000
O O_44_1 0.58941 0.17882 0.00000
O O_45_1 0.53499 0.14828 0.00000
Si Si5 0.53003 0.11732 0.00000
O O_55_1 0.55934 0.11868 0.00000
Si Si6 0.48681 0.03092 0.00000
O O_66_1 0.46068 0.00000 0.00000
O O_66_2 0.51474 0.02947 0.00000

_iza_sc_Energy_eV_TO2 = 0.014406

_iza_sc_FrameworkDensity = 5.363999

_iza_sc_avgTD10 = 346.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 18 28 39 48 56 64 72 81 93 110 132 155 
1 4 8 14 22 29 37 46 53 61 71 81 94 110 125 142 
1 4 8 13 20 27 34 44 54 63 76 88 94 103 116 125 
1 4 9 15 22 30 36 43 53 61 71 86 98 108 120 130 
1 4 8 14 21 27 35 42 49 62 75 86 99 108 113 126 
1 4 8 13 19 25 34 46 57 68 76 81 93 106 113 125

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.10
4.4.4.8.4.10
4.4.4.8.4.8
4.8.4.8.4.10
4.4.4.8.4.8
4.4.4.8.4.8

#MMJT_TO_anneal_parms 49 56.331646453 7.326550918 0.613300200 0.280154971 0.279453966 0.581963247 0.220814159 0.298285030 0.508419759 0.074146994 0.292800091 0.560858998 0.179361904 0.530028381 0.117315927 0.486808547 0.030919975 0.612848435 0.280257432 0.286505026 0.209752637 0.303528780 0.203347770 0.589994793 0.250125085 0.205857834 0.569666591 0.219310098 0.218110694 0.312934266 0.559373908 0.195600828 0.178009087 0.497809920 0.074139449 0.074163269 0.302055243 0.513138031 0.101264957 0.182018693 0.486041852 0.047023749 0.181954600 0.178820477 0.534992653 0.148277291 0.118684306 0.460678787 0.029474409 0.014405601
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 34 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 34 1
# 1 46 1
# 1 0 3
# 2 34 2
# 2 46 2
# 2 0 4
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 11 5
# 5 21 5