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194_6_100405563 Dupes Run TOTOPOL

Structure Data

Name

194_6_100405563

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

20.980

UC volume (Å³)

6863.770

avg. TD₁₀

866

Lattice Parameters

22.954

15.043

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 21 34 53 74 103 145 188 237 297 352 410 483 556
VS T1	4.6.6_{2}.6_{2}.6_{2}.6_{4}
CS T2	1 4 10 18 29 46 65 90 127 168 216 277 337 396 463 528
VS T2	4.4.6.6_{2}.6_{2}.6_{2}
CS T3	1 4 10 19 33 55 81 112 150 188 234 294 353 421 499 563
VS T3	4.4.6.6.6_{2}.12_{2}
CS T4	1 4 9 18 32 50 73 100 131 172 223 277 336 400 467 546
VS T4	4.6_{3}.4.8_{2}.4.8_{2}
CS T5	1 4 11 23 36 53 83 119 153 192 236 291 361 425 487 569
VS T5	4.8_{4}.6_{3}.8_{2}.6_{4}.8_{3}
CS T6	1 4 9 19 37 58 80 112 156 204 251 299 357 429 510 596
VS T6	4.6_{2}.4.8.4.12

Topological Spheres data

D_i	D_f	D_sf
8.81	6.17	1.65

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100405563_bgbmin.cif
# energy = 0.266109
#FD = 20.98 T-atoms/1000 Angstroms^3

_cell_length_a           22.9538
_cell_length_b           22.9538
_cell_length_c           15.0426
_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 0.46021 0.41101 0.08516
O O_11_1 0.44100 0.44100 0.00000
O O_11_2 0.52606 0.47394 0.13264
O O_12_1 0.39226 0.38049 0.14841
O O_13_1 0.35166 0.47804 -0.05616
Si Si2 0.31938 0.37986 0.15632
O O_22_1 0.31572 0.40884 0.25000
O O_23_1 0.31439 0.42912 0.09260
O O_24_1 0.25179 0.30910 0.14133
Si Si3 0.28415 0.42645 0.00000
O O_33_1 0.22254 0.44508 0.00003
O O_35_1 0.26414 0.35884 -0.06003
Si Si4 0.19407 0.25396 0.07747
O O_44_1 0.23850 0.23850 0.00000
O O_44_2 0.13807 0.27615 0.04202
O O_46_1 0.14970 0.18952 0.14574
Si Si5 0.32022 0.22239 0.15126
O O_55_1 0.33077 0.26094 0.25000
O O_55_2 0.35305 0.17653 0.16417
O O_56_1 0.24066 0.17370 0.12832
Si Si6 0.16019 0.13559 0.10263
O O_66_1 0.13172 0.13172 0.00000
O O_66_2 0.12246 0.06123 0.14912

_iza_sc_Energy_eV_TO2 = 0.266109

_iza_sc_FrameworkDensity = 20.979652

_iza_sc_avgTD10 = 864.500

loop_
_iza_sc_CoordinationSequence
1 4 9 19 37 58 80 112 156 204 251 299 357 429 510 596 
1 4 11 23 36 53 83 119 153 192 236 291 361 425 487 569 
1 4 10 19 33 55 81 112 150 188 234 294 353 421 499 563 
1 4 11 21 34 53 74 103 145 188 237 297 352 410 483 556 
1 4 9 18 32 50 73 100 131 172 223 277 336 400 467 546 
1 4 10 18 29 46 65 90 127 168 216 277 337 396 463 528

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.4.12
4.8_{4}.6_{3}.8_{2}.6_{4}.8_{3}
4.4.6.6.6_{2}.12_{2}
4.6.6_{2}.6_{2}.6_{2}.6_{4}
4.6_{3}.4.8_{2}.4.8_{2}
4.4.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 58 22.953809000 15.042639608 0.460208206 0.411013604 0.085158765 0.319382715 0.379862458 0.156318788 0.284148870 0.426449468 0.000000282 0.194066186 0.253961720 0.077468661 0.320219219 0.222392837 0.151257286 0.160192629 0.135590537 0.102628856 0.441002231 0.473940041 0.132635235 0.392257960 0.380490663 0.148412085 0.351661673 0.478044611 -0.056161259 0.315720583 0.408836445 0.314391072 0.429120848 0.092596997 0.251788312 0.309102304 0.141330687 0.445084304 0.000033721 0.264135577 0.358844019 -0.060025714 0.238499516 0.276147245 0.042015664 0.149704435 0.189516237 0.145742470 0.330770872 0.260943398 0.176525091 0.164173877 0.240655308 0.173702939 0.128322407 0.131717479 0.061230436 0.149124728 0.266109180
# 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 2
# 1 0 3
# 2 35 2
# 2 7 4
# 3 7 3
# 3 35 3
# 3 0 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 37 5