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191_6_409684 Dupes Run TOTOPOL

Structure Data

Name

191_6_409684

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

5.088

UC volume (Å³)

21226.270

avg. TD₁₀

280

Lattice Parameters

55.466

7.967

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 14 19 26 32 36 43 55 65 72 84 98 109 119
VS T1	4.5.4.8.4.20_{4}
CS T2	1 4 7 9 10 13 22 29 38 55 70 77 88 102 106 120
VS T2	3.4.4.20_{4}.4.20_{4}
CS T3	1 4 7 10 16 24 28 33 42 50 61 75 84 96 111 117
VS T3	3.4.4.5.4.20_{4}
CS T4	1 4 7 9 10 12 17 28 43 60 73 80 87 98 114 129
VS T4	3.6.4.4.4.20_{4}
CS T5	1 4 9 15 21 25 29 39 48 52 62 76 84 92 106 120
VS T5	4.5.4.8.4.8
CS T6	1 4 7 9 13 20 25 32 41 50 63 78 90 98 108 120
VS T6	3.4.4.20_{4}.4.20_{4}

Topological Spheres data

D_i	D_f	D_sf
48.94	48.62	4.44

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_409684_bgbmin.cif
# energy = 0.076335
#FD = 5.09 T-atoms/1000 Angstroms^3

_cell_length_a           55.4660
_cell_length_b           55.4660
_cell_length_c           7.9669
_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 0.61383 0.28049 0.19148
O O_11_1 0.62206 0.28885 0.00000
O O_11_2 0.64049 0.28099 0.28460
O O_11_3 0.60558 0.30279 0.27238
O O_14_1 0.58764 0.24851 0.16944
Si Si2 0.53389 0.12044 0.18460
O O_22_1 0.52928 0.10666 0.00000
O O_22_2 0.56249 0.12499 0.26430
O O_23_1 0.50838 0.09879 0.30291
O O_25_1 0.53729 0.15139 0.16282
Si Si3 0.50442 0.06728 0.31886
O O_33_1 0.49058 0.05421 0.50000
O O_33_2 0.53445 0.06889 0.30601
O O_36_1 0.48449 0.04767 0.16716
Si Si4 0.58648 0.23113 0.00000
O O_44_1 0.61384 0.22768 0.00000
O O_45_1 0.55877 0.20037 0.00000
Si Si5 0.55511 0.16928 0.00000
O O_55_1 0.58556 0.17111 0.00000
Si Si6 0.48698 0.03225 0.00000
O O_66_1 0.46211 0.00000 0.00000
O O_66_2 0.51670 0.03340 0.00000

_iza_sc_Energy_eV_TO2 = 0.076335

_iza_sc_FrameworkDensity = 5.088037

_iza_sc_TD10 = 278.556

loop_
_iza_sc_CoordinationSequence
1 4 7 9 10 12 17 28 43 60 73 80 87 98 114 129 
1 4 7 10 16 24 28 33 42 50 61 75 84 96 111 117 
1 4 9 14 19 26 32 36 43 55 65 72 84 98 109 119 
1 4 7 9 10 13 22 29 38 55 70 77 88 102 106 120 
1 4 7 9 13 20 25 32 41 50 63 78 90 98 108 120 
1 4 9 15 21 25 29 39 48 52 62 76 84 92 106 120

loop_
_iza_sc_VertexSymbols
3.6.4.4.4.20_{4}
3.4.4.5.4.20_{4}
4.5.4.8.4.20_{4}
3.4.4.20_{4}.4.20_{4}
3.4.4.20_{4}.4.20_{4}
4.5.4.8.4.8

#MMJT_TO_anneal_parms 49 55.465984954 7.966900820 0.613827022 0.280488834 0.191476867 0.533892579 0.120441712 0.184596310 0.504418521 0.067280248 0.318855621 0.586482551 0.231129262 0.555110478 0.169283722 0.486979149 0.032246946 0.622059217 0.288848833 0.280989485 0.284602686 0.302788476 0.272379029 0.587644582 0.248509959 0.169435937 0.529282567 0.106658893 0.124988618 0.264297345 0.508384842 0.098791116 0.302911466 0.537288006 0.151394013 0.162819725 0.490577897 0.054209439 0.068891796 0.306007160 0.484490836 0.047668342 0.167160126 0.227677823 0.558768841 0.200367964 0.171111488 0.462106937 0.033400866 0.076335236
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 3
# 1 33 1
# 1 46 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