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194_6_100804705 Dupes Run TOTOPOL

Structure Data

Name

194_6_100804705

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

18.167

UC volume (Å³)

7926.432

avg. TD₁₀

701

Lattice Parameters

22.521

18.046

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 14 28 44 64 83 105 145 184 218 267 325 377 425
VS T1	4.5_{3}.4.6.5.5_{2}
CS T2	1 4 9 17 28 42 59 80 115 155 193 239 287 330 370 406
VS T2	4.4.4.6.5.8
CS T3	1 4 9 16 29 50 68 88 116 141 165 200 254 315 376 440
VS T3	4.4.4.8.5.18_{84}
CS T4	1 4 10 18 29 43 59 82 117 157 196 240 286 328 371 411
VS T4	4.5_{3}.4.6.5.8
CS T5	1 4 10 19 30 43 65 95 118 147 186 221 267 320 373 430
VS T5	4.8.4.8.5_{2}.8
CS T6	1 4 9 16 25 37 53 75 107 154 213 268 308 333 353 384
VS T6	4.4.4.6.10.10

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_100804705_bgbmin.cif
# energy = 0.929552
#FD = 18.17 T-atoms/1000 Angstroms^3

_cell_length_a           22.5207
_cell_length_b           22.5207
_cell_length_c           18.0461
_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 0.46142 0.40416 0.06439
O O_11_1 0.44089 0.44089 0.00000
O O_11_2 0.53874 0.46126 0.09581
O O_12_1 0.39970 0.35990 0.13235
O O_13_1 0.34612 0.45938 -0.01056
Si Si2 0.32924 0.28194 0.16339
O O_22_1 0.34144 0.25893 0.25000
O O_24_1 0.26606 0.29381 0.18275
O O_25_1 0.29819 0.22313 0.09310
Si Si3 0.29898 0.37949 0.01702
O O_33_1 0.32850 0.32850 0.00000
O O_34_1 0.26111 0.35870 0.09290
O O_35_1 0.23646 0.35664 -0.02596
Si Si4 0.20614 0.28766 0.13815
O O_44_1 0.15356 0.30711 0.17806
O O_46_1 0.16509 0.20355 0.12005
Si Si5 0.20524 0.28073 0.00007
O O_55_1 0.13974 0.27948 0.03352
O O_56_1 0.21149 0.16316 0.04516
Si Si6 0.13380 0.13135 0.07826
O O_66_1 0.06215 0.12429 0.04039
O O_66_2 0.11722 0.05861 0.12189

_iza_sc_Energy_eV_TO2 = 0.929552

_iza_sc_FrameworkDensity = 18.166977

_iza_sc_avgTD10 = 700.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 29 50 68 88 116 141 165 200 254 315 376 440 
1 4 10 19 30 43 65 95 118 147 186 221 267 320 373 430 
1 4 10 14 28 44 64 83 105 145 184 218 267 325 377 425 
1 4 10 18 29 43 59 82 117 157 196 240 286 328 371 411 
1 4 9 17 28 42 59 80 115 155 193 239 287 330 370 406 
1 4 9 16 25 37 53 75 107 154 213 268 308 333 353 384

loop_
_iza_sc_VertexSymbols
4.4.4.8.5.18_{84}
4.8.4.8.5_{2}.8
4.5_{3}.4.6.5.5_{2}
4.5_{3}.4.6.5.8
4.4.4.6.5.8
4.4.4.6.10.10

#MMJT_TO_anneal_parms 58 22.520746215 18.046112138 0.461424757 0.404161303 0.064385049 0.329241354 0.281942646 0.163385178 0.298976714 0.379488077 0.017023077 0.206135718 0.287658899 0.138154719 0.205242169 0.280732266 0.000067559 0.133804219 0.131351785 0.078264860 0.440891384 0.461263403 0.095806581 0.399701832 0.359897285 0.132353295 0.346120236 0.459382472 -0.010557654 0.341440022 0.258931501 0.266061895 0.293805870 0.182750334 0.298187462 0.223131904 0.093096627 0.328497426 0.261105219 0.358701638 0.092899858 0.236457541 0.356640842 -0.025956213 0.307110008 0.178058806 0.165088908 0.203554891 0.120054892 0.279479914 0.033521097 0.211491718 0.163162281 0.045158551 0.124293687 0.040387914 0.058608877 0.121893345 0.929551718
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 7 2
# 2 0 3
# 2 0 4
# 3 35 3
# 3 0 5
# 4 35 4
# 4 7 5
# 5 35 5
# 5 37 5