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194_6_101380786 Dupes Run TOTOPOL

Structure Data

Name

194_6_101380786

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

18.417

UC volume (Å³)

7818.801

avg. TD₁₀

812

Lattice Parameters

15.683

36.707

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 40 57 78 107 145 187 228 272 328 400 482
VS T1	4.4.4.6.6.6
CS T2	1 4 8 15 30 52 77 106 142 185 232 284 343 406 471 538
VS T2	4.4.4.6.4.6_{3}
CS T3	1 4 11 21 33 50 73 106 148 189 229 276 332 398 471 540
VS T3	4.6.6.6.6.12_{12}
CS T4	1 4 10 20 36 59 85 112 143 183 235 294 354 413 472 538
VS T4	4.6.4.8.6.6_{3}
CS T5	1 4 9 17 30 49 73 101 135 177 226 280 336 391 447 513
VS T5	4.4.4.8.6.6
CS T6	1 4 10 19 30 44 64 93 129 168 210 257 311 376 446 511
VS T6	4.6.4.8.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
9.22	5.69	1.53

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101380786_bgbmin.cif
# energy = 0.274776
#FD = 18.42 T-atoms/1000 Angstroms^3

_cell_length_a           15.6830
_cell_length_b           15.6830
_cell_length_c           36.7072
_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 0.35340 0.45244 0.00000
O O_11_1 0.34983 0.34983 0.00000
O O_11_2 0.45682 0.54318 -0.00770
O O_12_1 0.31745 0.47949 0.03386
O O_13_1 0.30700 0.44574 -0.04063
Si Si2 0.32842 0.46323 0.07492
O O_22_1 0.44300 0.55700 0.08655
O O_22_2 0.23455 0.46911 0.09405
O O_23_1 0.30760 0.34291 0.07364
Si Si3 0.36700 0.27785 0.07506
O O_33_1 0.30660 0.15330 0.07769
O O_34_1 0.41404 0.32101 0.11403
Si Si4 0.42144 0.37410 0.15349
O O_44_1 0.52077 0.47923 0.15177
O O_45_1 0.33146 0.38986 0.17172
O O_46_1 0.42673 0.30016 0.17999
Si Si5 0.33276 0.46045 0.20820
O O_55_1 0.32962 0.41638 0.25000
O O_55_2 0.43211 0.56789 0.20514
O O_55_3 0.23812 0.47623 0.20414
Si Si6 0.48649 0.32830 0.21519
O O_66_1 0.41433 0.29316 0.25000
O O_66_2 0.55506 0.44494 0.21585
O O_66_3 0.55179 0.27590 0.21437

_iza_sc_Energy_eV_TO2 = 0.274776

_iza_sc_FrameworkDensity = 18.417178

_iza_sc_avgTD10 = 811.500

loop_
_iza_sc_CoordinationSequence
1 4 8 15 30 52 77 106 142 185 232 284 343 406 471 538 
1 4 10 20 36 59 85 112 143 183 235 294 354 413 472 538 
1 4 11 21 33 50 73 106 148 189 229 276 332 398 471 540 
1 4 10 19 30 44 64 93 129 168 210 257 311 376 446 511 
1 4 9 17 30 49 73 101 135 177 226 280 336 391 447 513 
1 4 9 16 26 40 57 78 107 145 187 228 272 328 400 482

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{3}
4.6.4.8.6.6_{3}
4.6.6.6.6.12_{12}
4.6.4.8.6.6_{2}
4.4.4.8.6.6
4.4.4.6.6.6

#MMJT_TO_anneal_parms 61 15.682983893 36.707211143 0.353397502 0.452437661 0.000000047 0.328421256 0.463234812 0.074920354 0.366997039 0.277849433 0.075063667 0.421441623 0.374098944 0.153487256 0.332755420 0.460453424 0.208202336 0.486489386 0.328298840 0.215190215 0.349826727 0.543180681 -0.007702168 0.317451806 0.479494660 0.033864418 0.307002913 0.445736852 -0.040626849 0.556998409 0.086549713 0.469106769 0.094047831 0.307599171 0.342911829 0.073642300 0.153299795 0.077688093 0.414035396 0.321009722 0.114030007 0.479234790 0.151770170 0.331458933 0.389862272 0.171716389 0.426729994 0.300164762 0.179992468 0.329620693 0.416384839 0.567886687 0.205136801 0.476231082 0.204139368 0.414329179 0.293155411 0.444940989 0.215846684 0.275897399 0.214368785 0.274775886
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 2
# 2 37 2
# 2 0 3
# 3 34 3
# 3 0 4
# 3 0 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 37 5