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194_6_100997250 Dupes Run TOTOPOL

Structure Data

Name

194_6_100997250

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

17.970

UC volume (Å³)

8013.202

avg. TD₁₀

776

Lattice Parameters

23.311

17.028

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 42 64 91 126 169 214 253 286 328 391 460
VS T1	4.6.4.6_{2}.4.8
CS T2	1 4 10 21 37 55 75 102 136 168 199 246 309 377 442 498
VS T2	4.6_{3}.4.12_{3}.6_{3}.8
CS T3	1 4 10 18 28 47 76 106 132 161 198 244 296 344 399 475
VS T3	4.4.6.8_{2}.6_{2}.8
CS T4	1 4 10 19 31 48 70 99 135 175 217 258 302 354 412 470
VS T4	4.4.6.6_{3}.6.6_{3}
CS T5	1 4 10 19 30 45 66 95 131 170 210 256 313 364 405 457
VS T5	4.6_{2}.4.8.6.12_{4}
CS T6	1 4 8 13 21 36 62 95 126 154 189 235 283 329 378 438
VS T6	4.4.4.6.4.6_{2}

Topological Spheres data

D_i	D_f	D_sf
11.27	8.35	3.01

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100997250_bgbmin.cif
# energy = 0.266116
#FD = 17.97 T-atoms/1000 Angstroms^3

_cell_length_a           23.3108
_cell_length_b           23.3108
_cell_length_c           17.0279
_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 0.47200 0.39756 0.04031
O O_11_1 0.42565 0.42565 0.00000
O O_11_2 0.54952 0.45048 0.03553
O O_12_1 0.45325 0.35991 0.12791
O O_13_1 0.46462 0.33986 -0.01211
Si Si2 0.37675 0.31746 0.15218
O O_22_1 0.36701 0.29819 0.25000
O O_24_1 0.36735 0.38030 0.13483
O O_25_1 0.25583 0.33699 -0.08540
Si Si3 0.27217 0.42796 0.05555
O O_33_1 0.21549 0.43098 0.00429
O O_35_1 0.25175 0.35062 0.07294
O O_36_1 0.28983 0.47394 0.12942
Si Si4 0.42700 0.45443 0.16644
O O_44_1 0.44766 0.43994 0.25000
O O_44_2 0.49692 0.50308 0.11918
O O_46_1 0.39393 0.49649 0.17629
Si Si5 0.21921 0.29819 0.00000
O O_55_1 0.23582 0.23582 0.00000
O O_55_2 0.13765 0.27530 -0.00402
Si Si6 0.35446 0.53209 0.16606
O O_66_1 0.33575 0.54984 0.25000
O O_66_2 0.39957 0.60043 0.11503

_iza_sc_Energy_eV_TO2 = 0.266116

_iza_sc_FrameworkDensity = 17.970291

_iza_sc_avgTD10 = 775.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 48 70 99 135 175 217 258 302 354 412 470 
1 4 10 18 28 47 76 106 132 161 198 244 296 344 399 475 
1 4 10 19 30 45 66 95 131 170 210 256 313 364 405 457 
1 4 8 13 21 36 62 95 126 154 189 235 283 329 378 438 
1 4 10 21 37 55 75 102 136 168 199 246 309 377 442 498 
1 4 9 16 26 42 64 91 126 169 214 253 286 328 391 460

loop_
_iza_sc_VertexSymbols
4.4.6.6_{3}.6.6_{3}
4.4.6.8_{2}.6_{2}.8
4.6_{2}.4.8.6.12_{4}
4.4.4.6.4.6_{2}
4.6_{3}.4.12_{3}.6_{3}.8
4.6.4.6_{2}.4.8

#MMJT_TO_anneal_parms 59 23.310837187 17.027897024 0.472000606 0.397564008 0.040310981 0.376748327 0.317458905 0.152181179 0.272171303 0.427955396 0.055549264 0.427002559 0.454429990 0.166437538 0.219209469 0.298185759 0.000000105 0.354460370 0.532091795 0.166062932 0.425653487 0.450476475 0.035525322 0.453247782 0.359908135 0.127910984 0.464619483 0.339858432 -0.012108848 0.367014161 0.298190502 0.367352290 0.380300974 0.134833097 0.255834051 0.336993058 -0.085404512 0.430978535 0.004289917 0.251747675 0.350617043 0.072942286 0.289827062 0.473935317 0.129418945 0.447658017 0.439937577 0.503076409 0.119177826 0.393934856 0.496492342 0.176287884 0.235817883 0.275297490 -0.004023722 0.335752997 0.549837254 0.600428594 0.115034163 0.266115613
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 35 2
# 2 0 4
# 2 0 5
# 3 26 3
# 3 34 3
# 3 0 5
# 4 7 4
# 4 35 4
# 5 26 5
# 5 34 5