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194_6_101167589 Dupes Run TOTOPOL

Structure Data

Name

194_6_101167589

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.52

FD (T/1000 Å³)

12.312

UC volume (Å³)

11695.753

avg. TD₁₀

641

Lattice Parameters

33.811

11.813

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 32 45 62 83 106 131 158 188 226 274 322 364
VS T1	4.5_{2}.4.8.6.8
CS T2	1 4 11 22 34 46 60 80 106 134 161 190 226 268 313 364
VS T2	4.6.6.6_{2}.6.6_{2}
CS T3	1 4 9 17 30 49 70 87 105 133 162 185 218 263 304 349
VS T3	4.4.4.6_{2}.6_{2}.0
CS T4	1 4 11 22 35 51 69 89 110 131 160 198 233 266 312 369
VS T4	4.8_{3}.5.8_{2}.5.8_{4}
CS T5	1 4 9 15 25 43 61 75 94 121 151 182 215 250 292 344
VS T5	4.4.4.5.5.8_{4}
CS T6	1 4 9 15 24 40 58 72 90 118 147 175 209 248 293 346
VS T6	4.4.4.5_{2}.6.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101167589_bgbmin.cif
# energy = 0.515108
#FD = 12.31 T-atoms/1000 Angstroms^3

_cell_length_a           33.8114
_cell_length_b           33.8114
_cell_length_c           11.8133
_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 0.47789 0.42949 0.03929
O O_11_1 0.43225 0.43225 0.00000
O O_11_2 0.52172 0.47828 0.08824
O O_12_1 0.47281 0.37871 0.09944
O O_13_1 0.42779 0.48972 0.08675
Si Si2 0.47567 0.32650 0.10758
O O_22_1 0.46557 0.31249 0.25000
O O_24_1 0.28746 0.43487 -0.01161
O O_25_1 0.52872 0.33323 0.07796
Si Si3 0.40604 0.51869 0.12078
O O_33_1 0.40780 0.51805 0.25000
O O_33_2 0.43203 0.56797 0.06594
O O_36_1 0.35815 0.49688 0.08663
Si Si4 0.26157 0.43524 0.11298
O O_44_1 0.27322 0.42382 0.25000
O O_44_2 0.20615 0.41230 0.09854
O O_46_1 0.27953 0.48674 0.10791
Si Si5 0.33505 0.57214 0.00001
O O_55_1 0.37835 0.62165 -0.04195
O O_55_2 0.28609 0.57218 -0.01218
O O_56_1 0.34535 0.56812 0.12406
Si Si6 0.32854 0.51678 0.12998
O O_66_1 0.33018 0.50835 0.25000

_iza_sc_Energy_eV_TO2 = 0.515108

_iza_sc_FrameworkDensity = 12.312174

_iza_sc_avgTD10 = 639.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 32 45 62 83 106 131 158 188 226 274 322 364 
1 4 11 22 35 51 69 89 110 131 160 198 233 266 312 369 
1 4 9 15 24 40 58 72 90 118 147 175 209 248 293 346 
1 4 9 17 30 49 70 87 105 133 162 185 218 263 304 349 
1 4 11 22 34 46 60 80 106 134 161 190 226 268 313 364 
1 4 9 15 25 43 61 75 94 121 151 182 215 250 292 344

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.8.6.8
4.8_{3}.5.8_{2}.5.8_{4}
4.4.4.5_{2}.6.8
4.4.4.6_{2}.6_{2}.0
4.6.6.6_{2}.6.6_{2}
4.4.4.5.5.8_{4}

#MMJT_TO_anneal_parms 60 33.811379750 11.813302888 0.477890662 0.429485553 0.039289544 0.475674965 0.326504191 0.107578200 0.406041878 0.518686107 0.120783041 0.261571017 0.435243304 0.112983992 0.335054382 0.572136775 0.000006265 0.328538934 0.516780247 0.129980000 0.432251573 0.478283723 0.088242487 0.472808179 0.378710084 0.099440606 0.427792502 0.489719349 0.086751014 0.465568745 0.312490095 0.287459403 0.434870577 -0.011613698 0.528720273 0.333230140 0.077963891 0.407800329 0.518049158 0.567971469 0.065944803 0.358148123 0.496884115 0.086626784 0.273217339 0.423824597 0.412303243 0.098539717 0.279534533 0.486741868 0.107912073 0.621650618 -0.041954609 0.572184579 -0.012179987 0.345353977 0.568121891 0.124059352 0.330178682 0.508353598 0.515108164
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# 194
# 6
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# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 7 3
# 1 7 4
# 2 26 2
# 2 34 2
# 2 0 5
# 3 26 3
# 3 35 3
# 3 0 5
# 4 34 4
# 4 35 4
# 4 0 5
# 5 26 5