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194_6_103141229 Dupes Run TOTOPOL

Structure Data

Name

194_6_103141229

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

20.040

UC volume (Å³)

7185.463

avg. TD₁₀

769

Lattice Parameters

18.259

24.886

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 52 75 104 136 171 211 255 307 368 432 496
VS T1	4.4.6.6_{2}.6_{3}.8
CS T2	1 4 10 18 30 49 73 102 135 173 214 260 316 371 423 481
VS T2	4.6_{3}.4.10_{12}.6_{2}.10_{9}
CS T3	1 4 9 17 32 53 75 99 126 160 202 248 299 360 432 500
VS T3	4.4.4.8.6_{2}.10_{5}
CS T4	1 4 8 15 30 51 73 97 124 158 203 251 299 357 426 495
VS T4	4.4.4.6_{2}.4.10_{13}
CS T5	1 4 10 19 29 41 61 93 132 172 216 261 295 333 395 471
VS T5	4.4.6.8_{2}.6_{2}.10_{13}
CS T6	1 4 9 15 22 33 49 71 104 150 203 255 302 342 379 426
VS T6	4.4.4.6_{2}.6.6

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_103141229_bgbmin.cif
# energy = 0.598228
#FD = 20.04 T-atoms/1000 Angstroms^3

_cell_length_a           18.2595
_cell_length_b           18.2595
_cell_length_c           24.8855
_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 0.37500 0.46954 0.00000
O O_11_1 0.43064 0.43064 0.00000
O O_11_2 0.42540 0.57460 0.00797
O O_12_1 0.27392 0.40275 0.00406
O O_13_1 0.45244 0.38093 0.06804
Si Si2 0.25055 0.34139 0.05444
O O_22_1 0.15610 0.31220 0.07487
O O_23_1 0.31885 0.41024 0.08742
O O_24_1 0.26885 0.26049 0.05568
Si Si3 0.40907 0.43269 0.10345
O O_33_1 0.46831 0.53169 0.09522
O O_35_1 0.37765 0.42223 0.16743
Si Si4 0.26521 0.21513 0.11524
O O_44_1 0.31141 0.15571 0.11897
O O_45_1 0.27499 0.27762 0.16294
O O_46_1 0.17649 0.15745 0.13276
Si Si5 0.27295 0.35971 0.18607
O O_55_1 0.27289 0.35373 0.25000
O O_55_2 0.18767 0.37534 0.16974
Si Si6 0.14889 0.14610 0.19617
O O_66_1 0.21268 0.17786 0.25000
O O_66_2 0.09634 0.19267 0.19888
O O_66_3 0.09248 0.04624 0.19980

_iza_sc_Energy_eV_TO2 = 0.598228

_iza_sc_FrameworkDensity = 20.040381

_iza_sc_avgTD10 = 768.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 30 51 73 97 124 158 203 251 299 357 426 495 
1 4 10 18 30 49 73 102 135 173 214 260 316 371 423 481 
1 4 9 17 32 53 75 99 126 160 202 248 299 360 432 500 
1 4 10 19 29 41 61 93 132 172 216 261 295 333 395 471 
1 4 10 20 34 52 75 104 136 171 211 255 307 368 432 496 
1 4 9 15 22 33 49 71 104 150 203 255 302 342 379 426

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.10_{13}
4.6_{3}.4.10_{12}.6_{2}.10_{9}
4.4.4.8.6_{2}.10_{5}
4.4.6.8_{2}.6_{2}.10_{13}
4.4.6.6_{2}.6_{3}.8
4.4.4.6_{2}.6.6

#MMJT_TO_anneal_parms 60 18.259549840 24.885465193 0.374995041 0.469536582 0.000000667 0.250546407 0.341390196 0.054439414 0.409066420 0.432686747 0.103451433 0.265211206 0.215126427 0.115240446 0.272950130 0.359712190 0.186067086 0.148890696 0.146101907 0.196166181 0.430637163 0.574600988 0.007974260 0.273917866 0.402750166 0.004059050 0.452440400 0.380932488 0.068044211 0.312197462 0.074869749 0.318853068 0.410235932 0.087417969 0.268846533 0.260494771 0.055683821 0.531687267 0.095215355 0.377647547 0.422229917 0.167430704 0.155706218 0.118972931 0.274986565 0.277617447 0.162940373 0.176491162 0.157452869 0.132758781 0.272886222 0.353727795 0.375340606 0.169735450 0.212675698 0.177857137 0.192671516 0.198876784 0.046239236 0.199803068 0.598228181
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# 17
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# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 0 4
# 3 37 3
# 3 0 4
# 3 0 5
# 4 26 4
# 4 35 4
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