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194_6_100533598 Dupes Run TOTOPOL

Structure Data

Name

194_6_100533598

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

22.811

UC volume (Å³)

6312.701

avg. TD₁₀

942

Lattice Parameters

19.700

18.783

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 19 33 53 80 121 175 238 308 376 432 480 552
VS T1	4.4.4.6.4.10
CS T2	1 4 10 20 37 65 102 141 178 220 279 358 451 548 634 702
VS T2	4.5_{2}.4.6.6.8
CS T3	1 4 10 19 35 60 90 123 159 205 265 338 422 509 595 678
VS T3	4.5.4.6.5.6
CS T4	1 4 10 18 29 51 86 122 160 200 248 320 407 502 596 677
VS T4	4.5_{2}.4.8.8_{2}.10
CS T5	1 4 8 15 26 38 59 98 142 185 238 296 360 447 550 647
VS T5	4.4.4.8.4.10
CS T6	1 4 11 23 41 66 98 139 189 247 312 377 439 511 601 702
VS T6	4.8.5.8.5.12_{2}

Topological Spheres data

D_i	D_f	D_sf
6.37	3.81	1.31

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100533598_bgbmin.cif
# energy = 0.230512
#FD = 22.81 T-atoms/1000 Angstroms^3

_cell_length_a           19.6995
_cell_length_b           19.6995
_cell_length_c           18.7834
_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 0.47874 0.38808 0.03113
O O_11_1 0.43083 0.43083 0.00000
O O_11_2 0.56765 0.43235 -0.00066
O O_12_1 0.48649 0.38686 0.11525
O O_13_1 0.42996 0.29524 0.01590
Si Si2 0.42698 0.37160 0.17443
O O_22_1 0.44973 0.34771 0.25000
O O_24_1 0.42285 0.44699 0.18199
O O_25_1 0.34734 0.30622 0.14448
Si Si3 0.25849 0.35405 0.03389
O O_33_1 0.29375 0.29375 0.00000
O O_33_2 0.15995 0.31989 0.03241
O O_34_1 0.29971 0.40881 0.11099
Si Si4 0.36708 0.47925 0.16996
O O_44_1 0.33043 0.47766 0.25000
O O_44_2 0.42778 0.57222 0.14315
Si Si5 0.30430 0.21889 0.16505
O O_55_1 0.29635 0.21466 0.25000
O O_55_2 0.35166 0.17583 0.13902
O O_56_1 0.22095 0.17976 0.12828
Si Si6 0.13761 0.14009 0.16529
O O_66_1 0.14574 0.15675 0.25000
O O_66_2 0.08793 0.17586 0.13008
O O_66_3 0.09404 0.04702 0.15127

_iza_sc_Energy_eV_TO2 = 0.230512

_iza_sc_FrameworkDensity = 22.811297

_iza_sc_avgTD10 = 941.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 35 60 90 123 159 205 265 338 422 509 595 678 
1 4 10 18 29 51 86 122 160 200 248 320 407 502 596 677 
1 4 11 23 41 66 98 139 189 247 312 377 439 511 601 702 
1 4 10 20 37 65 102 141 178 220 279 358 451 548 634 702 
1 4 8 15 26 38 59 98 142 185 238 296 360 447 550 647 
1 4 8 12 19 33 53 80 121 175 238 308 376 432 480 552

loop_
_iza_sc_VertexSymbols
4.5.4.6.5.6
4.5_{2}.4.8.8_{2}.10
4.8.5.8.5.12_{2}
4.5_{2}.4.6.6.8
4.4.4.8.4.10
4.4.4.6.4.10

#MMJT_TO_anneal_parms 60 19.699453646 18.783370345 0.478744547 0.388081449 0.031125414 0.426981279 0.371596332 0.174432648 0.258490463 0.354046298 0.033887160 0.367082074 0.479245923 0.169963241 0.304298232 0.218891448 0.165053500 0.137609893 0.140091317 0.165294291 0.430834953 0.432346680 -0.000662176 0.486489341 0.386861431 0.115252287 0.429956306 0.295236037 0.015897181 0.449733315 0.347707985 0.422852818 0.446989553 0.181993649 0.347338036 0.306223127 0.144482244 0.293754618 0.319894356 0.032410390 0.299714108 0.408814993 0.110989132 0.330427340 0.477657717 0.572217538 0.143147562 0.296347637 0.214662125 0.175829467 0.139021471 0.220947028 0.179756349 0.128283118 0.145735544 0.156746759 0.175856734 0.130081687 0.047018894 0.151268193 0.230511820
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