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194_6_103130497 Dupes Run TOTOPOL

Structure Data

Name

194_6_103130497

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

16.993

UC volume (Å³)

8474.254

avg. TD₁₀

611

Lattice Parameters

15.100

42.913

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 22 33 51 76 103 129 156 188 233 294 362 419
VS T1	4.4.4.6_{2}.6.12
CS T2	1 4 8 13 21 30 40 58 83 109 141 184 226 259 299 355
VS T2	4.4.4.6_{3}.4.12
CS T3	1 4 9 15 21 30 44 62 85 115 152 192 234 279 326 376
VS T3	4.4.4.6.6_{3}.12
CS T4	1 4 9 17 28 43 66 97 130 157 180 213 263 322 374 414
VS T4	4.4.4.8.6.12
CS T5	1 4 9 15 21 31 47 65 89 121 154 189 231 280 330 381
VS T5	4.4.4.6.6.12
CS T6	1 4 9 17 30 49 71 92 115 147 189 231 263 292 336 404
VS T6	4.4.4.12_{2}.6.8

Topological Spheres data

D_i	D_f	D_sf
9.03	4.24	3.71

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103130497_bgbmin.cif
# energy = 0.270035
#FD = 16.99 T-atoms/1000 Angstroms^3

_cell_length_a           15.1004
_cell_length_b           15.1004
_cell_length_c           42.9135
_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 0.43825 0.37247 0.03157
O O_11_1 0.40924 0.40924 0.00000
O O_11_2 0.53510 0.46490 0.05149
O O_12_1 0.33182 0.27677 0.05205
O O_13_1 0.32876 0.49204 -0.01074
Si Si2 0.25004 0.31133 0.06626
O O_22_1 0.12143 0.24285 0.06375
O O_23_1 0.27923 0.39335 0.04247
O O_24_1 0.28760 0.36260 0.10056
Si Si3 0.33165 0.49676 0.02711
O O_33_1 0.44223 0.55777 0.04065
O O_33_2 0.27694 0.55388 0.03979
Si Si4 0.33232 0.47143 0.11887
O O_44_1 0.44865 0.55135 0.10778
O O_44_2 0.25969 0.51938 0.11149
O O_45_1 0.33200 0.45349 0.15586
Si Si5 0.33163 0.45524 0.19334
O O_55_1 0.44746 0.55254 0.20427
O O_55_2 0.23765 0.47530 0.20399
O O_56_1 0.30243 0.33311 0.20438
Si Si6 0.20690 0.20909 0.21256
O O_66_1 0.19754 0.20091 0.25000
O O_66_2 0.09584 0.19168 0.19974
O O_66_3 0.22818 0.11409 0.20117

_iza_sc_Energy_eV_TO2 = 0.270035

_iza_sc_FrameworkDensity = 16.992554

_iza_sc_avgTD10 = 609.667

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 30 40 58 83 109 141 184 226 259 299 355 
1 4 9 15 21 31 47 65 89 121 154 189 231 280 330 381 
1 4 9 15 21 30 44 62 85 115 152 192 234 279 326 376 
1 4 9 15 22 33 51 76 103 129 156 188 233 294 362 419 
1 4 9 17 28 43 66 97 130 157 180 213 263 322 374 414 
1 4 9 17 30 49 71 92 115 147 189 231 263 292 336 404

loop_
_iza_sc_VertexSymbols
4.4.4.6_{3}.4.12
4.4.4.6.6.12
4.4.4.6.6_{3}.12
4.4.4.6_{2}.6.12
4.4.4.8.6.12
4.4.4.12_{2}.6.8

#MMJT_TO_anneal_parms 61 15.100437896 42.913517477 0.438250056 0.372467838 0.031574145 0.250041719 0.311329280 0.066264850 0.331645182 0.496761991 0.027112799 0.332319985 0.471433636 0.118870573 0.331627872 0.455241219 0.193343209 0.206903467 0.209088261 0.212558859 0.409235741 0.464901707 0.051485079 0.331822425 0.276766107 0.052045946 0.328761828 0.492043131 -0.010737701 0.242853711 0.063750781 0.279229498 0.393347805 0.042467040 0.287601945 0.362599496 0.100556781 0.557773751 0.040649385 0.553877399 0.039790034 0.551354722 0.107780519 0.519383985 0.111492243 0.331995776 0.453494160 0.155863493 0.552541598 0.204268797 0.475301586 0.203993143 0.302433722 0.333109213 0.204378163 0.197537087 0.200908489 0.191677821 0.199735382 0.114087878 0.201167207 0.270035494
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# 18
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# 0 0 1
# 0 7 2
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# 1 0 2
# 1 0 3
# 2 34 2
# 2 35 2
# 3 34 3
# 3 35 3
# 3 0 4
# 4 34 4
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