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194_6_247769384 Dupes Run TOTOPOL

Structure Data

Name

194_6_247769384

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

5.290

UC volume (Å³)

22682.997

avg. TD₁₀

364

Lattice Parameters

56.937

8.079

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 18 24 28 34 50 68 86 100 110 118 130 146
VS T1	3.10_{2}.4.10.4.10
CS T2	1 4 9 16 26 37 46 55 65 72 78 86 101 116 126 142
VS T2	4.5.4.6.4.8
CS T3	1 4 9 14 19 27 40 54 62 66 74 88 101 116 135 144
VS T3	4.5.4.6.4.10
CS T4	1 4 10 19 30 40 48 56 62 70 82 92 96 108 128 156
VS T4	4.8.4.8.5.6
CS T5	1 4 8 11 16 25 34 42 55 68 76 85 106 123 133 142
VS T5	4.4.4.6.4.10
CS T6	1 4 6 9 16 23 28 37 49 64 79 93 106 121 128 139
VS T6	3.4.4.4.4.10

Topological Spheres data

D_i	D_f	D_sf
50.47	50.31	2.51

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_247769384_bgbmin.cif
# energy = 0.089715
#FD = 5.29 T-atoms/1000 Angstroms^3

_cell_length_a           56.9371
_cell_length_b           56.9371
_cell_length_c           8.0794
_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 0.53818 0.40765 0.04936
O O_11_1 0.53621 0.40708 0.25000
O O_11_2 0.56664 0.43336 -0.00958
O O_12_1 0.51231 0.41031 -0.03063
O O_13_1 0.38081 0.53887 0.01182
Si Si2 0.51157 0.43505 0.07132
O O_22_1 0.49704 0.42445 0.25000
O O_22_2 0.54258 0.45742 0.09686
O O_26_1 0.49996 0.45295 -0.02010
Si Si3 0.37795 0.56504 0.06454
O O_33_1 0.36627 0.56052 0.25000
O O_33_2 0.40696 0.59304 0.05692
O O_34_1 0.56809 0.35660 0.05386
Si Si4 0.59301 0.35045 0.07022
O O_44_1 0.59097 0.33634 0.25000
O O_44_2 0.62109 0.37891 0.06253
O O_45_1 0.33163 0.59251 0.08433
Si Si5 0.33311 0.60956 0.25000
O O_55_1 0.36138 0.63862 0.25000
O O_55_2 0.30743 0.61487 0.25000
Si Si6 0.51570 0.48430 0.04896
O O_66_1 0.50000 0.50000 0.00000
O O_66_2 0.51652 0.48348 0.25000

_iza_sc_Energy_eV_TO2 = 0.089715

_iza_sc_FrameworkDensity = 5.290308

_iza_sc_avgTD10 = 362.500

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 25 34 42 55 68 76 85 106 123 133 142 
1 4 6 9 16 23 28 37 49 64 79 93 106 121 128 139 
1 4 9 14 19 27 40 54 62 66 74 88 101 116 135 144 
1 4 9 16 26 37 46 55 65 72 78 86 101 116 126 142 
1 4 10 19 30 40 48 56 62 70 82 92 96 108 128 156 
1 4 8 12 18 24 28 34 50 68 86 100 110 118 130 146

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.10
3.4.4.4.4.10
4.5.4.6.4.10
4.5.4.6.4.8
4.8.4.8.5.6
3.10_{2}.4.10.4.10

#MMJT_TO_anneal_parms 52 56.937051118 8.079411184 0.538179803 0.407646249 0.049358101 0.511568296 0.435049268 0.071323334 0.377951159 0.565038877 0.064542840 0.593007460 0.350447927 0.070217750 0.333107238 0.609555246 0.484298310 0.048960058 0.536212995 0.407076061 0.433364667 -0.009580708 0.512314951 0.410306907 -0.030634390 0.380814512 0.538871823 0.011820106 0.497044255 0.424446944 0.457422704 0.096864219 0.499959482 0.452953072 -0.020097002 0.366268777 0.560524591 0.593043588 0.056918010 0.568092188 0.356600328 0.053863416 0.590973507 0.336341311 0.378906542 0.062528246 0.331628245 0.592506465 0.084334731 0.638615077 0.614865257 0.483483886 0.089715456
# Graph Descriptor
# 194
# 6
# 0 0 0 0 10 14 
# 17
# 0 26 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 34 1
# 1 0 5
# 2 26 2
# 2 34 2
# 2 7 3
# 3 26 3
# 3 34 3
# 3 7 4
# 4 15 4
# 4 16 4
# 5 7 5
# 5 15 5