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194_6_224051078 Dupes Run TOTOPOL

Structure Data

Name

194_6_224051078

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

4.717

UC volume (Å³)

27983.683

avg. TD₁₀

311

Lattice Parameters

58.642

9.396

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 9 15 26 34 38 45 56 65 71 81 97 112 117
VS T1	4.4.4.4.4.10
CS T2	1 4 8 12 17 25 34 41 48 58 69 78 86 96 108 124
VS T2	4.4.4.6.4.12
CS T3	1 4 8 12 17 26 35 40 49 60 62 64 82 105 112 114
VS T3	4.4.4.10.4.12
CS T4	1 4 8 13 19 24 32 44 50 51 62 79 86 90 108 130
VS T4	4.4.4.10.4.12
CS T5	1 4 7 11 19 27 31 36 45 55 68 80 85 93 107 118
VS T5	3.4.4.6.4.10
CS T6	1 4 10 16 20 24 30 38 48 60 70 80 90 96 102 112
VS T6	3.6_{2}.6.10.6.10

Topological Spheres data

D_i	D_f	D_sf
52.30	52.14	3.15

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_224051078_bgbmin.cif
# energy = 0.054642
#FD = 4.72 T-atoms/1000 Angstroms^3

_cell_length_a           58.6423
_cell_length_b           58.6423
_cell_length_c           9.3962
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33329 0.61539 0.07780
O O_11_1 0.33310 0.61487 0.25000
O O_11_2 0.35574 0.64426 0.02318
O O_11_3 0.30464 0.60928 0.02053
O O_12_1 0.33988 0.59314 0.01833
Si Si2 0.36011 0.58515 0.09148
O O_22_1 0.34982 0.57423 0.25000
O O_22_2 0.38910 0.61090 0.10001
O O_23_1 0.56235 0.36159 -0.00164
Si Si3 0.56037 0.38445 0.08482
O O_33_1 0.55541 0.37599 0.25000
O O_33_2 0.58776 0.41224 0.06889
O O_34_1 0.53546 0.38745 0.02681
Si Si4 0.53541 0.41397 0.07848
O O_44_1 0.53811 0.41567 0.25000
O O_44_2 0.56116 0.43884 0.00738
O O_45_1 0.50817 0.41444 0.03441
Si Si5 0.50791 0.44078 0.09454
O O_55_1 0.49312 0.43563 0.25000
O O_55_2 0.53803 0.46197 0.11718
O O_56_1 0.49888 0.45509 -0.02397
Si Si6 0.48577 0.51423 0.07671
O O_66_1 0.50000 0.50000 0.00000
O O_66_2 0.48741 0.51259 0.25000

_iza_sc_Energy_eV_TO2 = 0.054642

_iza_sc_FrameworkDensity = 4.717037

_iza_sc_avgTD10 = 309.727

loop_
_iza_sc_CoordinationSequence
1 4 8 12 17 25 34 41 48 58 69 78 86 96 108 124 
1 4 8 13 19 24 32 44 50 51 62 79 86 90 108 130 
1 4 8 12 17 26 35 40 49 60 62 64 82 105 112 114 
1 4 7 9 15 26 34 38 45 56 65 71 81 97 112 117 
1 4 7 11 19 27 31 36 45 55 68 80 85 93 107 118 
1 4 10 16 20 24 30 38 48 60 70 80 90 96 102 112

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.12
4.4.4.10.4.12
4.4.4.10.4.12
4.4.4.4.4.10
3.4.4.6.4.10
3.6_{2}.6.10.6.10

#MMJT_TO_anneal_parms 57 58.642331557 9.396184116 0.333287528 0.615385323 0.077797080 0.360105554 0.585151290 0.091476067 0.560367250 0.384446972 0.084820355 0.535413279 0.413974729 0.078483969 0.507910343 0.440781470 0.094538040 0.514232668 0.076713185 0.333099848 0.614868838 0.644257801 0.023175354 0.609276539 0.020527101 0.339882211 0.593140156 0.018326960 0.349817984 0.574234172 0.610895362 0.100010407 0.562350016 0.361593329 -0.001644896 0.555406974 0.375994985 0.412242161 0.068886039 0.535464235 0.387445861 0.026810418 0.538113146 0.415666258 0.438844915 0.007380158 0.508172330 0.414439868 0.034408152 0.493124985 0.435634933 0.461974968 0.117181251 0.498878916 0.455093771 -0.023969457 0.512592881 0.054641731
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 14 
# 18
# 0 26 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 26 1
# 1 34 1
# 1 7 2
# 2 26 2
# 2 34 2
# 2 0 3
# 3 26 3
# 3 34 3
# 3 0 4
# 4 26 4
# 4 34 4
# 4 7 5
# 5 7 5
# 5 15 5