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194_6_100868958 Dupes Run TOTOPOL

Structure Data

Name

194_6_100868958

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.38

FD (T/1000 Å³)

20.086

UC volume (Å³)

7169.130

avg. TD₁₀

933

Lattice Parameters

24.097

14.256

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 40 61 84 116 158 207 261 309 359 426 502 574
VS T1	4.8_{4}.6.8_{4}.6.8_{4}
CS T2	1 4 10 22 39 59 86 119 156 204 264 329 392 443 486 542
VS T2	4.4.6.6_{2}.6_{2}.8
CS T3	1 4 9 18 35 60 89 123 166 216 269 324 379 434 495 565
VS T3	4.4.4.8_{3}.8.8_{2}
CS T4	1 4 8 13 23 41 64 90 124 172 234 304 374 435 479 510
VS T4	4.4.4.4.6.10_{4}
CS T5	1 4 10 22 41 67 100 134 165 198 238 287 348 425 519 622
VS T5	4.6_{2}.4.12.6.6_{2}
CS T6	1 4 10 20 33 49 72 106 151 205 265 327 385 433 475 525
VS T6	4.6.4.6.6.10_{4}

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_100868958_bgbmin.cif
# energy = 0.381932
#FD = 20.09 T-atoms/1000 Angstroms^3

_cell_length_a           24.0970
_cell_length_b           24.0970
_cell_length_c           14.2564
_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 0.46846 0.39478 0.00007
O O_11_1 0.42739 0.42739 0.00000
O O_11_2 0.54284 0.45716 -0.02352
O O_12_1 0.45739 0.37381 0.11156
O O_13_1 0.33209 0.42666 0.07421
Si Si2 0.43015 0.29995 0.13263
O O_22_1 0.43303 0.28912 0.25000
O O_24_1 0.35355 0.25541 0.08333
O O_25_1 0.48498 0.29648 0.06817
Si Si3 0.26212 0.39378 0.13336
O O_33_1 0.27164 0.39903 0.25000
O O_33_2 0.20569 0.41139 0.10050
O O_34_1 0.22893 0.31985 0.10214
Si Si4 0.29117 0.21191 0.00386
O O_44_1 0.23484 0.23484 0.00000
O O_44_2 0.26511 0.13256 0.01812
Si Si5 0.33419 0.54969 0.00000
O O_55_1 0.39831 0.60169 -0.05512
O O_55_2 0.29176 0.58352 0.00996
O O_56_1 0.35528 0.53815 0.08772
Si Si6 0.33600 0.55500 0.16901
O O_66_1 0.36107 0.52845 0.25000
O O_66_2 0.36929 0.63071 0.16362
O O_66_3 0.26090 0.52180 0.16448

_iza_sc_Energy_eV_TO2 = 0.381932

_iza_sc_FrameworkDensity = 20.086149

_iza_sc_avgTD10 = 931.667

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 59 86 119 156 204 264 329 392 443 486 542 
1 4 11 23 40 61 84 116 158 207 261 309 359 426 502 574 
1 4 9 18 35 60 89 123 166 216 269 324 379 434 495 565 
1 4 10 22 41 67 100 134 165 198 238 287 348 425 519 622 
1 4 10 20 33 49 72 106 151 205 265 327 385 433 475 525 
1 4 8 13 23 41 64 90 124 172 234 304 374 435 479 510

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.8
4.8_{4}.6.8_{4}.6.8_{4}
4.4.4.8_{3}.8.8_{2}
4.6_{2}.4.12.6.6_{2}
4.6.4.6.6.10_{4}
4.4.4.4.6.10_{4}

#MMJT_TO_anneal_parms 60 24.096978851 14.256404012 0.468462807 0.394779125 0.000073413 0.430149855 0.299949339 0.132629516 0.262122492 0.393783163 0.133359758 0.291174101 0.211910655 0.003855803 0.334186131 0.549693575 0.000000028 0.336000228 0.554996708 0.169008872 0.427385789 0.457164636 -0.023522625 0.457394971 0.373805682 0.111559992 0.332087760 0.426655507 0.074208538 0.433029382 0.289117664 0.353547362 0.255413107 0.083334763 0.484976049 0.296475440 0.068171584 0.271637390 0.399026312 0.411389449 0.100500962 0.228930320 0.319850990 0.102140785 0.234837556 0.132555915 0.018116807 0.601685233 -0.055120915 0.583521180 0.009960521 0.355283219 0.538145308 0.087717001 0.361070628 0.528448297 0.630706972 0.163619724 0.521799204 0.164481720 0.381932178
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 26 2
# 2 35 2
# 2 7 3
# 3 7 3
# 3 37 3
# 4 34 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5