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194_6_100921629 Dupes Run TOTOPOL

Structure Data

Name

194_6_100921629

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

22.121

UC volume (Å³)

6509.534

avg. TD₁₀

866

Lattice Parameters

22.473

14.883

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 58 82 111 146 187 235 290 355 426 497 568
VS T1	4.4.5.6.8.8
CS T2	1 4 10 19 33 52 75 108 147 178 229 279 332 398 473 544
VS T2	4.5.4.6.6.8_{3}
CS T3	1 4 10 21 36 57 84 111 143 185 230 284 351 416 483 562
VS T3	4.5.4.6.8.8_{4}
CS T4	1 4 9 18 31 50 77 106 140 183 225 273 334 395 460 528
VS T4	4.4.4.8_{2}.6.8_{3}
CS T5	1 4 10 20 33 51 76 105 142 183 226 277 335 396 463 541
VS T5	4.5.4.8.6.8
CS T6	1 4 10 20 36 55 78 106 140 184 234 287 341 399 473 559
VS T6	4.5.4.6_{3}.8.12_{2}

Topological Spheres data

D_i	D_f	D_sf
7.00	5.06	1.56

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100921629_bgbmin.cif
# energy = 0.284405
#FD = 22.12 T-atoms/1000 Angstroms^3

_cell_length_a           22.4734
_cell_length_b           22.4734
_cell_length_c           14.8827
_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 0.46657 0.40580 0.07460
O O_11_1 0.43438 0.43438 0.00000
O O_11_2 0.52868 0.47132 0.12646
O O_12_1 0.40598 0.35551 0.14405
O O_13_1 0.49761 0.36178 0.02916
Si Si2 0.36162 0.27146 0.15407
O O_22_1 0.38467 0.24929 0.25000
O O_24_1 0.28498 0.24451 0.16616
O O_25_1 0.35111 0.23375 0.05459
Si Si3 0.33452 0.53162 0.04316
O O_33_1 0.38728 0.61272 0.05102
O O_33_2 0.26055 0.52110 0.01185
O O_36_1 0.32932 0.49594 0.13907
Si Si4 0.21102 0.18057 0.15015
O O_44_1 0.17382 0.16861 0.25000
O O_44_2 0.21202 0.10601 0.11990
O O_45_1 0.18888 0.22694 0.07308
Si Si5 0.24753 0.31287 0.03361
O O_55_1 0.31182 0.31182 0.00000
O O_56_1 0.28734 0.36591 0.10985
Si Si6 0.27008 0.41737 0.14935
O O_66_1 0.25482 0.39564 0.25000
O O_66_2 0.20205 0.40410 0.10010

_iza_sc_Energy_eV_TO2 = 0.284405

_iza_sc_FrameworkDensity = 22.121466

_iza_sc_avgTD10 = 865.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 36 55 78 106 140 184 234 287 341 399 473 559 
1 4 10 20 33 51 76 105 142 183 226 277 335 396 463 541 
1 4 10 21 37 58 82 111 146 187 235 290 355 426 497 568 
1 4 9 18 31 50 77 106 140 183 225 273 334 395 460 528 
1 4 10 19 33 52 75 108 147 178 229 279 332 398 473 544 
1 4 10 21 36 57 84 111 143 185 230 284 351 416 483 562

loop_
_iza_sc_VertexSymbols
4.5.4.6_{3}.8.12_{2}
4.5.4.8.6.8
4.4.5.6.8.8
4.4.4.8_{2}.6.8_{3}
4.5.4.6.6.8_{3}
4.5.4.6.8.8_{4}

#MMJT_TO_anneal_parms 59 22.473354386 14.882714533 0.466569603 0.405795287 0.074603717 0.361619927 0.271460135 0.154068819 0.334516953 0.531618236 0.043155708 0.211016552 0.180574989 0.150154411 0.247529166 0.312874553 0.033608269 0.270083700 0.417372918 0.149345661 0.434379398 0.471320098 0.126459065 0.405983967 0.355511331 0.144054159 0.497612714 0.361775211 0.029157784 0.384665335 0.249288483 0.284982693 0.244510974 0.166163565 0.351113134 0.233753782 0.054593988 0.612724600 0.051021244 0.521103294 0.011846466 0.329321865 0.495938049 0.139072549 0.173823401 0.168614086 0.106008409 0.119897643 0.188879014 0.226940225 0.073083565 0.311819921 0.287340030 0.365909434 0.109851009 0.254819023 0.395644855 0.404097803 0.100102497 0.284404975
# 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 34 2
# 2 35 2
# 2 0 5
# 3 26 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 0 5
# 5 26 5
# 5 35 5