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194_6_110381979 Dupes Run TOTOPOL

Structure Data

Name

194_6_110381979

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

23.729

UC volume (Å³)

6068.503

avg. TD₁₀

1018

Lattice Parameters

15.090

30.774

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 58 89 125 166 213 268 329 390 453 527 618
VS T1	4.6_{2}.4.8_{4}.6.6_{2}
CS T2	1 4 8 13 23 44 78 120 164 209 259 319 389 463 535 606
VS T2	4.4.4.6.4.8
CS T3	1 4 11 24 44 71 103 140 181 225 276 337 407 481 555 632
VS T3	4.8_{3}.6.6_{2}.6_{2}.6_{2}
CS T4	1 4 9 19 37 60 86 119 162 215 276 338 396 456 530 622
VS T4	4.6_{2}.4.8.4.8
CS T5	1 4 11 24 42 65 95 135 182 229 276 330 397 476 559 635
VS T5	4.6_{2}.6_{2}.6_{2}.6_{2}.8_{3}
CS T6	1 4 12 25 41 64 94 131 178 229 279 333 396 471 554 635
VS T6	6.6_{2}.6.8_{2}.6_{3}.8

Topological Spheres data

D_i	D_f	D_sf
8.46	2.06	1.27

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110381979_bgbmin.cif
# energy = 0.295424
#FD = 23.73 T-atoms/1000 Angstroms^3

_cell_length_a           15.0898
_cell_length_b           15.0898
_cell_length_c           30.7740
_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 0.19573 0.19638 0.04788
O O_11_1 0.16234 0.16234 0.00000
O O_11_2 0.08984 0.17967 0.07080
O O_11_3 0.23376 0.11688 0.06641
O O_12_1 0.28491 0.31853 0.03884
Si Si2 0.36027 0.44609 0.02885
O O_22_1 0.48640 0.51360 0.03823
O O_23_1 0.32953 0.49288 0.06951
O O_24_1 0.33174 0.46417 -0.02129
Si Si3 0.30119 0.41448 0.11183
O O_33_1 0.17349 0.34699 0.11164
O O_34_1 0.37829 0.35749 0.10660
O O_35_1 0.32480 0.47130 0.15956
Si Si4 0.46425 0.33440 0.07577
O O_44_1 0.57933 0.42067 0.08956
O O_44_2 0.44844 0.22422 0.09080
Si Si5 0.36175 0.43687 0.20348
O O_55_1 0.30394 0.42977 0.25000
O O_55_2 0.47733 0.52267 0.20892
O O_56_1 0.36422 0.33323 0.19419
Si Si6 0.47129 0.33256 0.19910
O O_66_1 0.49343 0.33298 0.25000
O O_66_2 0.56863 0.43137 0.17680
O O_66_3 0.45824 0.22912 0.17797

_iza_sc_Energy_eV_TO2 = 0.295424

_iza_sc_FrameworkDensity = 23.728997

_iza_sc_avgTD10 = 1017.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 58 89 125 166 213 268 329 390 453 527 618 
1 4 11 24 42 65 95 135 182 229 276 330 397 476 559 635 
1 4 12 25 41 64 94 131 178 229 279 333 396 471 554 635 
1 4 11 24 44 71 103 140 181 225 276 337 407 481 555 632 
1 4 9 19 37 60 86 119 162 215 276 338 396 456 530 622 
1 4 8 13 23 44 78 120 164 209 259 319 389 463 535 606

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{4}.6.6_{2}
4.6_{2}.6_{2}.6_{2}.6_{2}.8_{3}
6.6_{2}.6.8_{2}.6_{3}.8
4.8_{3}.6.6_{2}.6_{2}.6_{2}
4.6_{2}.4.8.4.8
4.4.4.6.4.8

#MMJT_TO_anneal_parms 61 15.089836612 30.773960830 0.195728328 0.196382078 0.047881079 0.360272740 0.446088391 0.028845253 0.301194545 0.414482578 0.111825224 0.464245936 0.334404790 0.075768396 0.361745950 0.436866474 0.203481210 0.471292480 0.332555138 0.199098381 0.162338980 0.179673908 0.070798032 0.116879654 0.066405711 0.284906823 0.318531140 0.038837051 0.513600151 0.038229252 0.329529750 0.492878455 0.069509550 0.331735397 0.464167649 -0.021292426 0.346987378 0.111636070 0.378286206 0.357486677 0.106595128 0.324798144 0.471300417 0.159563316 0.420671442 0.089561423 0.224217559 0.090803848 0.303943572 0.429773072 0.522669099 0.208917752 0.364218816 0.333227684 0.194187183 0.493433614 0.332980635 0.431370912 0.176802957 0.229120661 0.177974552 0.295424066
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# 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 3
# 2 0 4
# 3 34 3
# 3 37 3
# 4 26 4
# 4 34 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5