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194_6_100425364 Dupes Run TOTOPOL

Structure Data

Name

194_6_100425364

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

15.888

UC volume (Å³)

9063.640

avg. TD₁₀

522

Lattice Parameters

27.804

13.538

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 19 34 55 73 84 97 125 168 209 232 249 291
VS T1	4.4_{2}.4.6_{2}.6_{2}.6_{2}
CS T2	1 4 8 13 21 33 49 66 80 95 119 154 194 231 267 314
VS T2	4.4_{2}.4.8.6_{2}.12
CS T3	1 4 9 18 29 36 43 61 93 128 151 163 184 234 310 381
VS T3	4.8.4.8.4.12_{3}
CS T4	1 4 9 16 25 36 48 62 81 107 141 174 200 231 278 342
VS T4	4.6_{2}.4_{2}.8_{2}.6_{2}.12
CS T5	1 4 9 15 24 36 48 63 84 111 138 165 196 233 279 336
VS T5	4.4.4.8.4.12_{3}
CS T6	1 4 8 13 21 34 51 66 78 94 122 165 209 238 262 304
VS T6	4.4.4.4.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
13.64	13.07	1.33

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100425364_bgbmin.cif
# energy = 0.211345
#FD = 15.89 T-atoms/1000 Angstroms^3

_cell_length_a           27.8043
_cell_length_b           27.8043
_cell_length_c           13.5378
_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 0.46415 0.43348 0.10203
O O_11_1 0.45179 0.45179 0.00000
O O_11_2 0.50681 0.49319 0.15714
O O_12_1 0.39912 0.38564 0.14997
O O_13_1 0.49979 0.40444 0.07087
Si Si2 0.33949 0.38901 0.14657
O O_22_1 0.33695 0.41701 0.25000
O O_23_1 0.35012 0.42753 0.05734
O O_24_1 0.27341 0.33409 0.12303
Si Si3 0.35155 0.47604 0.00000
O O_35_1 0.35126 0.51973 0.07488
O O_36_1 0.30352 0.45665 -0.08363
Si Si4 0.23144 0.35635 0.06533
O O_44_1 0.16314 0.32628 0.09222
O O_45_1 0.25720 0.42098 0.10062
O O_46_1 0.23858 0.35248 -0.05547
Si Si5 0.29304 0.48685 0.13346
O O_55_1 0.30502 0.49282 0.25000
O O_55_2 0.25856 0.51712 0.10678
Si Si6 0.40132 0.25679 0.13826
O O_66_1 0.39026 0.27485 0.25000
O O_66_2 0.41077 0.20539 0.15290

_iza_sc_Energy_eV_TO2 = 0.211345

_iza_sc_FrameworkDensity = 15.887664

_iza_sc_avgTD10 = 521.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 29 36 43 61 93 128 151 163 184 234 310 381 
1 4 9 16 25 36 48 62 81 107 141 174 200 231 278 342 
1 4 9 15 24 36 48 63 84 111 138 165 196 233 279 336 
1 4 8 13 21 34 51 66 78 94 122 165 209 238 262 304 
1 4 8 12 19 34 55 73 84 97 125 168 209 232 249 291 
1 4 8 13 21 33 49 66 80 95 119 154 194 231 267 314

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.12_{3}
4.6_{2}.4_{2}.8_{2}.6_{2}.12
4.4.4.8.4.12_{3}
4.4.4.4.4.8_{2}
4.4_{2}.4.6_{2}.6_{2}.6_{2}
4.4_{2}.4.8.6_{2}.12

#MMJT_TO_anneal_parms 59 27.804273421 13.537819691 0.464145883 0.433480902 0.102026546 0.339494298 0.389009294 0.146574691 0.351550052 0.476039721 0.000000135 0.231436029 0.356352788 0.065328173 0.293037545 0.486853485 0.133461872 0.401320284 0.256789278 0.138255257 0.451786440 0.493185571 0.157143509 0.399123510 0.385636996 0.149969048 0.499790469 0.404440460 0.070868766 0.336953774 0.417013744 0.350121706 0.427526191 0.057342302 0.273409716 0.334091482 0.123033669 0.351263629 0.519726069 0.074880009 0.303516835 0.456648082 -0.083631726 0.326275800 0.092218970 0.257204616 0.420982559 0.100615288 0.238584197 0.352483777 -0.055474905 0.305018698 0.492818556 0.517121257 0.106776029 0.390257807 0.274851566 0.205387128 0.152897183 0.211344745
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 0 4
# 2 7 5
# 3 35 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 35 4
# 5 26 5
# 5 37 5