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194_6_110388128 Dupes Run TOTOPOL

Structure Data

Name

194_6_110388128

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

19.646

UC volume (Å³)

7329.889

avg. TD₁₀

912

Lattice Parameters

15.482

35.310

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 38 56 83 120 156 191 234 293 362 424 481 544
VS T1	4.6.6.6_{2}.6.12_{7}
CS T2	1 4 9 17 31 53 80 110 146 189 236 286 345 416 489 554
VS T2	4.4.4.6_{2}.6.12
CS T3	1 4 10 22 40 62 85 110 146 196 253 306 350 397 460 541
VS T3	4.6_{2}.4.8.6.7_{2}
CS T4	1 4 10 21 38 61 86 114 152 202 254 296 337 396 475 559
VS T4	4.6_{2}.4.8.6.7
CS T5	1 4 11 23 38 56 80 115 156 196 241 295 354 411 470 539
VS T5	4.6.6.6_{2}.6.8
CS T6	1 4 9 18 32 51 75 105 146 196 244 286 330 388 462 541
VS T6	4.4.4.6_{2}.6.7

Topological Spheres data

D_i	D_f	D_sf
8.77	5.34	2.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110388128_bgbmin.cif
# energy = 0.248100
#FD = 19.65 T-atoms/1000 Angstroms^3

_cell_length_a           15.4822
_cell_length_b           15.4822
_cell_length_c           35.3103
_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 0.20034 0.20080 0.04540
O O_11_1 0.19273 0.19273 0.00000
O O_11_2 0.09560 0.19120 0.06040
O O_11_3 0.21400 0.10700 0.06062
O O_12_1 0.29688 0.31372 0.05533
Si Si2 0.35429 0.43960 0.05602
O O_22_1 0.48143 0.51857 0.05433
O O_23_1 0.32362 0.46832 0.09633
O O_24_1 0.44504 0.29899 -0.01763
Si Si3 0.28390 0.37941 0.12872
O O_33_1 0.15882 0.31763 0.12475
O O_35_1 0.35116 0.31990 0.12420
O O_36_1 0.30614 0.41596 0.17177
Si Si4 0.50373 0.32803 0.02143
O O_44_1 0.55947 0.44053 0.01697
O O_44_2 0.58203 0.29101 0.02023
O O_45_1 0.45345 0.30924 0.06255
Si Si5 0.46121 0.32813 0.10824
O O_55_1 0.56106 0.43894 0.11744
O O_55_2 0.47333 0.23666 0.12620
Si Si6 0.32903 0.47242 0.21160
O O_66_1 0.30843 0.40500 0.25000
O O_66_2 0.44424 0.55576 0.21030
O O_66_3 0.26246 0.52491 0.21234

_iza_sc_Energy_eV_TO2 = 0.248100

_iza_sc_FrameworkDensity = 19.645602

_iza_sc_avgTD10 = 911.167

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 62 85 110 146 196 253 306 350 397 460 541 
1 4 11 23 38 56 80 115 156 196 241 295 354 411 470 539 
1 4 11 23 38 56 83 120 156 191 234 293 362 424 481 544 
1 4 9 18 32 51 75 105 146 196 244 286 330 388 462 541 
1 4 10 21 38 61 86 114 152 202 254 296 337 396 475 559 
1 4 9 17 31 53 80 110 146 189 236 286 345 416 489 554

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.6.7_{2}
4.6.6.6_{2}.6.8
4.6.6.6_{2}.6.12_{7}
4.4.4.6_{2}.6.7
4.6_{2}.4.8.6.7
4.4.4.6_{2}.6.12

#MMJT_TO_anneal_parms 61 15.482199532 35.310282136 0.200342005 0.200803741 0.045402524 0.354288140 0.439604559 0.056019186 0.283897688 0.379409308 0.128716321 0.503729552 0.328029153 0.021432587 0.461214224 0.328127750 0.108241062 0.329033425 0.472421646 0.211596141 0.192730942 0.191204417 0.060404607 0.107000958 0.060615778 0.296876421 0.313723556 0.055327527 0.518572991 0.054331426 0.323621997 0.468323087 0.096327588 0.445044134 0.298994016 -0.017632497 0.317630895 0.124746530 0.351155578 0.319898970 0.124203628 0.306137404 0.415960503 0.171773233 0.440527314 0.016967857 0.291014498 0.020231019 0.453454848 0.309240489 0.062551593 0.438939104 0.117437722 0.236664021 0.126196944 0.308429599 0.405004942 0.555756442 0.210298368 0.524911779 0.212338531 0.248099853
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 7 3
# 2 35 2
# 2 0 4
# 2 0 5
# 3 34 3
# 3 37 3
# 3 0 4
# 4 34 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 35 5