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194_6_106373301 Dupes Run TOTOPOL

Structure Data

Name

194_6_106373301

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.86

FD (T/1000 Å³)

22.286

UC volume (Å³)

6461.613

avg. TD₁₀

981

Lattice Parameters

17.801

23.547

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 32 56 85 118 157 203 251 296 346 409 484 564
VS T1	4.4.4.6_{2}.6.6_{2}
CS T2	1 4 11 24 41 62 91 128 169 212 259 311 367 430 503 581
VS T2	4.6.6.6_{4}.6.8_{2}
CS T3	1 4 11 25 44 66 93 125 161 203 255 314 373 434 504 582
VS T3	4.6.6.6_{2}.6_{2}.8_{2}
CS T4	1 4 10 20 36 62 90 123 165 210 250 294 354 424 494 569
VS T4	4.4.6.6.6.6_{2}
CS T5	1 4 11 24 42 65 94 128 165 206 256 313 371 432 502 580
VS T5	4.6.6.6_{2}.6.6_{2}
CS T6	1 4 11 24 43 68 95 122 157 206 259 310 374 450 511 565
VS T6	4.8_{4}.6_{3}.8_{4}.6_{3}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_106373301_bgbmin.cif
# energy = 0.862419
#FD = 22.29 T-atoms/1000 Angstroms^3

_cell_length_a           17.8009
_cell_length_b           17.8009
_cell_length_c           23.5465
_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 0.48181 0.37910 0.00001
O O_11_1 0.43468 0.43468 0.00000
O O_11_2 0.58327 0.41673 0.00680
O O_12_1 0.42547 0.28206 -0.00496
O O_13_1 0.47908 0.37308 -0.06814
Si Si2 0.23445 0.32625 0.00000
O O_22_1 0.30146 0.30146 0.00000
O O_24_1 0.28202 0.39513 -0.05655
O O_25_1 0.25068 0.19633 0.04982
Si Si3 0.33856 0.49465 0.12788
O O_33_1 0.40813 0.59187 0.15019
O O_33_2 0.24193 0.48385 0.12074
O O_36_1 0.33530 0.42155 0.17136
Si Si4 0.47508 0.32696 0.10763
O O_44_1 0.56741 0.43259 0.10738
O O_44_2 0.50485 0.25242 0.11861
O O_46_1 0.41662 0.32648 0.16178
Si Si5 0.18127 0.17585 0.10184
O O_55_1 0.09069 0.18139 0.08597
O O_55_2 0.15422 0.07711 0.12344
O O_56_1 0.23871 0.24834 0.15109
Si Si6 0.32728 0.32646 0.18242
O O_66_1 0.31655 0.30837 0.25000

_iza_sc_Energy_eV_TO2 = 0.862419

_iza_sc_FrameworkDensity = 22.285513

_iza_sc_avgTD10 = 980.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 32 56 85 118 157 203 251 296 346 409 484 564 
1 4 10 20 36 62 90 123 165 210 250 294 354 424 494 569 
1 4 11 24 41 62 91 128 169 212 259 311 367 430 503 581 
1 4 11 24 42 65 94 128 165 206 256 313 371 432 502 580 
1 4 11 25 44 66 93 125 161 203 255 314 373 434 504 582 
1 4 11 24 43 68 95 122 157 206 259 310 374 450 511 565

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.6.6_{2}
4.4.6.6.6.6_{2}
4.6.6.6_{4}.6.8_{2}
4.6.6.6_{2}.6.6_{2}
4.6.6.6_{2}.6_{2}.8_{2}
4.8_{4}.6_{3}.8_{4}.6_{3}.8_{4}

#MMJT_TO_anneal_parms 59 17.800895610 23.546454459 0.481809417 0.379099403 0.000005414 0.234450031 0.326246272 0.000000825 0.338563624 0.494654092 0.127883004 0.475084608 0.326961373 0.107632534 0.181270396 0.175851194 0.101841302 0.327280326 0.326462712 0.182415383 0.434680797 0.416725577 0.006802716 0.425468338 0.282058404 -0.004961503 0.479076241 0.373081192 -0.068138829 0.301462650 0.282019825 0.395129221 -0.056547787 0.250681681 0.196326190 0.049823195 0.591868519 0.150186927 0.483850386 0.120737700 0.335296682 0.421552154 0.171357063 0.432589768 0.107381261 0.252423708 0.118613121 0.416619585 0.326475798 0.161780802 0.181388754 0.085966547 0.077110664 0.123441284 0.238709127 0.248336371 0.151086662 0.316548672 0.308370489 0.862419410
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 7 3
# 1 7 4
# 2 34 2
# 2 35 2
# 2 0 5
# 3 34 3
# 3 37 3
# 3 0 5
# 4 35 4
# 4 37 4
# 4 0 5
# 5 26 5