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194_6_99754333 Dupes Run TOTOPOL

Structure Data

Name

194_6_99754333

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

19.989

UC volume (Å³)

7203.980

avg. TD₁₀

970

Lattice Parameters

21.002

18.860

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 23 44 70 97 127 169 222 280 346 422 499 568 637
VS T1	4.6.4.8_{2}.6.7_{2}
CS T2	1 4 11 23 38 59 90 127 165 212 267 323 391 471 556 643
VS T2	4.7.5.8_{3}.6.6
CS T3	1 4 10 21 36 57 87 125 167 210 261 325 392 463 542 633
VS T3	4.5.4.6.8.8_{2}
CS T4	1 4 10 20 37 61 89 118 151 200 259 315 375 443 520 608
VS T4	4.5.4.7.5.8
CS T5	1 4 10 22 39 59 85 120 163 208 254 310 382 460 537 621
VS T5	4.5.4.8.6.8
CS T6	1 4 9 17 30 48 72 106 150 197 240 287 351 431 516 600
VS T6	4.4.4.8_{2}.6.6

Topological Spheres data

D_i	D_f	D_sf
5.77	2.90	2.90

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_99754333_bgbmin.cif
# energy = 0.192656
#FD = 19.99 T-atoms/1000 Angstroms^3

_cell_length_a           21.0016
_cell_length_b           21.0016
_cell_length_c           18.8598
_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 0.38702 0.46364 0.02525
O O_11_1 0.39225 0.39225 0.00000
O O_11_2 0.46743 0.53257 0.03468
O O_12_1 0.33937 0.45757 0.09889
O O_13_1 0.47716 0.35581 0.04722
Si Si2 0.28924 0.43351 0.17328
O O_22_1 0.33392 0.46144 0.25000
O O_22_2 0.23167 0.46334 0.16812
O O_24_1 0.24381 0.34480 0.17462
Si Si3 0.45994 0.38966 0.11866
O O_33_1 0.51948 0.48052 0.12704
O O_34_1 0.36886 0.35362 0.13238
O O_35_1 0.47553 0.35282 0.17759
Si Si4 0.28548 0.29765 0.16925
O O_44_1 0.29619 0.27604 0.25000
O O_46_1 0.23006 0.22098 0.12287
Si Si5 0.53472 0.33209 0.16960
O O_55_1 0.55247 0.33276 0.25000
O O_55_2 0.60610 0.39390 0.12749
O O_55_3 0.50272 0.25136 0.13545
Si Si6 0.15259 0.15237 0.08556
O O_66_1 0.16179 0.16179 0.00000
O O_66_2 0.07813 0.15625 0.10823
O O_66_3 0.14332 0.07166 0.10625

_iza_sc_Energy_eV_TO2 = 0.192656

_iza_sc_FrameworkDensity = 19.988827

_iza_sc_avgTD10 = 968.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 37 61 89 118 151 200 259 315 375 443 520 608 
1 4 10 22 39 59 85 120 163 208 254 310 382 460 537 621 
1 4 10 21 36 57 87 125 167 210 261 325 392 463 542 633 
1 4 11 23 38 59 90 127 165 212 267 323 391 471 556 643 
1 4 9 17 30 48 72 106 150 197 240 287 351 431 516 600 
1 4 10 23 44 70 97 127 169 222 280 346 422 499 568 637

loop_
_iza_sc_VertexSymbols
4.5.4.7.5.8
4.5.4.8.6.8
4.5.4.6.8.8_{2}
4.7.5.8_{3}.6.6
4.4.4.8_{2}.6.6
4.6.4.8_{2}.6.7_{2}

#MMJT_TO_anneal_parms 60 21.001648578 18.859830038 0.387020546 0.463643297 0.025248209 0.289242722 0.433510767 0.173284018 0.459944652 0.389656942 0.118664047 0.285477671 0.297651335 0.169249158 0.534723873 0.332092274 0.169601389 0.152589590 0.152372682 0.085561800 0.392252499 0.532570975 0.034684212 0.339365881 0.457572516 0.098892318 0.477161821 0.355811037 0.047217876 0.333922998 0.461439926 0.463337260 0.168123159 0.243814095 0.344795203 0.174622903 0.480519756 0.127042977 0.368860692 0.353616665 0.132383611 0.475531611 0.352818216 0.177587885 0.296192050 0.276041295 0.230064117 0.220978720 0.122865874 0.552471498 0.332755698 0.393895470 0.127493261 0.251358289 0.135445389 0.161790302 0.156251497 0.108234462 0.071661852 0.106245746 0.192656243
# 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 35 1
# 1 0 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 37 4
# 5 7 5
# 5 35 5
# 5 37 5