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191_6_531694 Dupes Run TOTOPOL

Structure Data

Name

191_6_531694

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

5.387

UC volume (Å³)

20046.970

avg. TD₁₀

353

Lattice Parameters

54.609

7.762

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 20 27 31 35 47 66 81 88 95 109 125 135
VS T1	4.4.4.6.4.8
CS T2	1 4 8 13 21 31 39 45 53 64 74 81 91 108 125 135
VS T2	4.4.4.6.4.8
CS T3	1 4 9 15 19 24 36 49 56 59 67 86 104 112 118 130
VS T3	4.6.4.8.4.8
CS T4	1 4 9 15 19 23 32 44 53 59 70 88 104 112 118 130
VS T4	4.6.4.8.4.8
CS T5	1 4 8 14 24 35 42 46 55 69 78 81 88 105 124 136
VS T5	4.4.4.6.4.8
CS T6	1 4 10 18 25 32 41 52 61 66 73 84 95 103 113 134
VS T6	4.8.4.8.6.6

Topological Spheres data

D_i	D_f	D_sf
47.88	47.72	3.48

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_531694_bgbmin.cif
# energy = 0.011258
#FD = 5.39 T-atoms/1000 Angstroms^3

_cell_length_a           54.6086
_cell_length_b           54.6086
_cell_length_c           7.7624
_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 0.48617 0.03144 0.30815
O O_11_1 0.48029 0.03919 0.50000
O O_11_2 0.51604 0.03208 0.30698
O O_11_3 0.46112 0.00000 0.25584
O O_14_1 0.48743 0.05440 0.17041
Si Si2 0.55757 0.17422 0.30852
O O_22_1 0.54381 0.16653 0.50000
O O_22_2 0.58667 0.17334 0.30831
O O_23_1 0.56421 0.20574 0.25595
O O_25_1 0.53589 0.15137 0.17041
Si Si3 0.58907 0.23729 0.30831
O O_33_1 0.58307 0.24493 0.50000
O O_33_2 0.61917 0.23834 0.30677
O O_36_1 0.58985 0.26009 0.17074
Si Si4 0.50559 0.07045 0.00000
O O_44_1 0.53504 0.07008 0.00000
O O_45_1 0.51219 0.10289 0.00000
Si Si5 0.53802 0.13533 0.00000
O O_55_1 0.56786 0.13571 0.00000
Si Si6 0.60828 0.27552 0.00000
O O_66_1 0.63658 0.27317 0.00000
O O_66_2 0.61704 0.30852 0.00000

_iza_sc_Energy_eV_TO2 = 0.011258

_iza_sc_FrameworkDensity = 5.387389

_iza_sc_TD10 = 351.778

loop_
_iza_sc_CoordinationSequence
1 4 8 13 20 27 31 35 47 66 81 88 95 109 125 135 
1 4 8 13 21 31 39 45 53 64 74 81 91 108 125 135 
1 4 8 14 24 35 42 46 55 69 78 81 88 105 124 136 
1 4 9 15 19 23 32 44 53 59 70 88 104 112 118 130 
1 4 9 15 19 24 36 49 56 59 67 86 104 112 118 130 
1 4 10 18 25 32 41 52 61 66 73 84 95 103 113 134

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.8
4.4.4.6.4.8
4.4.4.6.4.8
4.6.4.8.4.8
4.6.4.8.4.8
4.8.4.8.6.6

#MMJT_TO_anneal_parms 49 54.608558023 7.762352804 0.486167988 0.031436730 0.308151947 0.557573773 0.174216891 0.308518941 0.589067172 0.237291181 0.308311669 0.505589888 0.070452194 0.538021353 0.135328022 0.608276020 0.275517177 0.480288154 0.039187487 0.032082076 0.306979450 0.461117110 0.255843301 0.487427610 0.054397958 0.170414204 0.543807262 0.166533873 0.173336625 0.308311229 0.564214632 0.205736476 0.255948513 0.535888403 0.151365171 0.170412347 0.583069169 0.244928131 0.238336351 0.306774518 0.589847265 0.260086269 0.170739617 0.070083650 0.512185281 0.102890176 0.135711971 0.273165747 0.308520076 0.011257619
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 34 0
# 0 46 0
# 0 49 0
# 0 0 3
# 1 34 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 21 5
# 5 23 5