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194_6_110307069 Dupes Run TOTOPOL

Structure Data

Name

194_6_110307069

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

22.486

UC volume (Å³)

6404.013

avg. TD₁₀

896

Lattice Parameters

16.464

27.281

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 59 96 131 162 203 267 351 434 502 568 655
VS T1	4.6.4.8.8.12_{2}
CS T2	1 4 8 15 30 51 75 108 152 199 248 312 402 506 593 654
VS T2	4.4.4.8.4.12_{6}
CS T3	1 4 10 22 42 68 96 130 181 248 314 367 421 501 608 717
VS T3	4.6.4.10_{2}.6.8_{3}
CS T4	1 4 8 14 25 39 54 78 119 173 230 284 342 419 516 614
VS T4	4.4.4.8.4.8
CS T5	1 4 9 17 29 46 72 111 157 197 234 289 372 463 538 607
VS T5	4.4.4.6.6.8
CS T6	1 4 9 16 25 37 55 84 126 175 223 273 336 416 508 603
VS T6	4.4.4.8.6.8

Topological Spheres data

D_i	D_f	D_sf
8.58	2.96	1.22

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110307069_bgbmin.cif
# energy = 0.288137
#FD = 22.49 T-atoms/1000 Angstroms^3

_cell_length_a           16.4637
_cell_length_b           16.4637
_cell_length_c           27.2814
_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 0.20464 0.20374 0.05987
O O_11_1 0.21885 0.21885 0.00000
O O_11_2 0.10226 0.20452 0.07287
O O_11_3 0.19621 0.09810 0.07168
O O_12_1 0.30999 0.29989 0.08936
Si Si2 0.43721 0.35595 0.09449
O O_22_1 0.52436 0.47564 0.09116
O O_23_1 0.45723 0.30987 0.14464
O O_24_1 0.30533 0.44760 -0.04695
Si Si3 0.45725 0.35446 0.19866
O O_33_1 0.45962 0.30483 0.25000
O O_33_2 0.54477 0.45523 0.19896
O O_35_1 0.37123 0.36671 0.20091
Si Si4 0.33032 0.49974 0.00465
O O_44_1 0.44040 0.55960 0.00663
O O_44_2 0.28143 0.56285 0.00612
O O_46_1 0.29558 0.43621 0.05217
Si Si5 0.35403 0.45055 0.19990
O O_55_1 0.29962 0.44541 0.25000
O O_55_2 0.45076 0.54924 0.19845
O O_56_1 0.29507 0.43185 0.15112
Si Si6 0.32685 0.49455 0.10323
O O_66_1 0.43681 0.56319 0.10398
O O_66_2 0.27875 0.55750 0.10567

_iza_sc_Energy_eV_TO2 = 0.288137

_iza_sc_FrameworkDensity = 22.485864

_iza_sc_avgTD10 = 895.167

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 68 96 130 181 248 314 367 421 501 608 717 
1 4 10 20 34 59 96 131 162 203 267 351 434 502 568 655 
1 4 8 15 30 51 75 108 152 199 248 312 402 506 593 654 
1 4 9 17 29 46 72 111 157 197 234 289 372 463 538 607 
1 4 8 14 25 39 54 78 119 173 230 284 342 419 516 614 
1 4 9 16 25 37 55 84 126 175 223 273 336 416 508 603

loop_
_iza_sc_VertexSymbols
4.6.4.10_{2}.6.8_{3}
4.6.4.8.8.12_{2}
4.4.4.8.4.12_{6}
4.4.4.6.6.8
4.4.4.8.4.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 61 16.463700363 27.281445124 0.204636241 0.203742833 0.059867621 0.437205385 0.355945546 0.094488427 0.457251994 0.354460742 0.198664028 0.330323455 0.499744273 0.004645621 0.354026799 0.450547303 0.199899870 0.326851855 0.494547776 0.103226982 0.218853513 0.204519346 0.072867437 0.098104762 0.071675061 0.309992652 0.299885655 0.089363472 0.475643853 0.091158797 0.457233969 0.309874976 0.144639532 0.305334051 0.447604383 -0.046951426 0.459624213 0.304833499 0.455227774 0.198960526 0.371227241 0.366707167 0.200911751 0.559602387 0.006628461 0.562853347 0.006119929 0.295576352 0.436209213 0.052170559 0.299617770 0.445412835 0.549241372 0.198449389 0.295065017 0.431853080 0.151119963 0.563189467 0.103976902 0.557496293 0.105667837 0.288136543
# 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 26 2
# 2 34 2
# 2 0 4
# 3 34 3
# 3 35 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 0 5
# 5 34 5
# 5 35 5