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191_6_372449s Dupes Run TOTOPOL

Structure Data

Name

191_6_372449s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

6.486

UC volume (Å³)

16650.996

avg. TD₁₀

409

Lattice Parameters

55.038

6.347

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 19 24 30 39 52 72 91 102 114 132 150 163
VS T1	4.4.4.6.4.10
CS T2	1 4 7 11 19 28 40 55 62 67 83 100 122 136 146 164
VS T2	3.4.4.10.4.10
CS T3	1 4 9 18 30 43 53 60 71 86 97 103 114 133 152 166
VS T3	3.8_{2}.4.8_{3}.6.0
CS T4	1 4 10 20 31 42 53 66 77 86 95 108 119 129 143 168
VS T4	3.6.6.8.6.8
CS T5	1 4 7 11 21 34 44 54 64 74 86 101 114 133 152 163
VS T5	3.6.4.4.4.10
CS T6	1 4 9 13 17 27 34 44 57 69 82 102 122 132 144 160
VS T6	4.6.4.10.4.10

Topological Spheres data

D_i	D_f	D_sf
47.78	47.64	3.39

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_372449s_bgbmin.cif
# energy = 0.261361
#FD = 6.49 T-atoms/1000 Angstroms^3

_cell_length_a           55.0377
_cell_length_b           55.0377
_cell_length_c           6.3473
_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 0.55839 0.24096 0.25204
O O_11_1 0.54433 0.23978 0.00000
O O_11_2 0.54837 0.24721 0.50000
O O_12_1 0.55699 0.21122 0.29895
O O_14_1 0.59132 0.26419 0.21297
Si Si2 0.56829 0.19118 0.22273
O O_22_1 0.57745 0.20355 0.00000
O O_22_2 0.59792 0.19584 0.30981
O O_25_1 0.54372 0.15799 0.20655
Si Si3 0.48615 0.02874 0.25829
O O_33_1 0.48610 0.02968 0.50000
O O_33_2 0.51375 0.02751 0.19755
O O_33_3 0.45729 0.00000 0.19684
O O_36_1 0.48932 0.05849 0.19199
Si Si4 0.60993 0.27755 0.00000
O O_44_1 0.63554 0.27108 0.00000
O O_44_2 0.62246 0.31123 0.00000
Si Si5 0.54090 0.13929 0.00000
O O_55_1 0.56712 0.13424 0.00000
O O_56_1 0.51216 0.10877 0.00000
Si Si6 0.50878 0.07736 0.00000
O O_66_1 0.53933 0.07867 0.00000

_iza_sc_Energy_eV_TO2 = 0.261361

_iza_sc_FrameworkDensity = 6.486128

_iza_sc_avgTD10 = 407.667

loop_
_iza_sc_CoordinationSequence
1 4 9 18 30 43 53 60 71 86 97 103 114 133 152 166 
1 4 7 11 21 34 44 54 64 74 86 101 114 133 152 163 
1 4 8 13 19 24 30 39 52 72 91 102 114 132 150 163 
1 4 10 20 31 42 53 66 77 86 95 108 119 129 143 168 
1 4 7 11 19 28 40 55 62 67 83 100 122 136 146 164 
1 4 9 13 17 27 34 44 57 69 82 102 122 132 144 160

loop_
_iza_sc_VertexSymbols
3.8_{2}.4.8_{3}.6.0
3.6.4.4.4.10
4.4.4.6.4.10
3.6.6.8.6.8
3.4.4.10.4.10
4.6.4.10.4.10

#MMJT_TO_anneal_parms 49 55.037734570 6.347263342 0.558392257 0.240955541 0.252035743 0.568285351 0.191181284 0.222734608 0.486154254 0.028736283 0.258291708 0.609933040 0.277546614 0.540904078 0.139286045 0.508782758 0.077356387 0.544334806 0.239784352 0.548366145 0.247213344 0.556993208 0.211217658 0.298951611 0.591318576 0.264185587 0.212965820 0.577447175 0.203550382 0.195837957 0.309813490 0.543717934 0.157990383 0.206548019 0.486097750 0.029679760 0.027509329 0.197554028 0.457294596 0.196835235 0.489322239 0.058494605 0.191992756 0.271078252 0.311231453 0.134243196 0.512159273 0.108771303 0.078667655 0.261360826
# 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 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