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194_6_100102164 Dupes Run TOTOPOL

Structure Data

Name

194_6_100102164

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

18.393

UC volume (Å³)

7829.031

avg. TD₁₀

782

Lattice Parameters

25.308

14.115

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 22 33 50 76 110 148 194 246 297 347 399 456
VS T1	4.4.4.6_{2}.6_{2}.20_{4}
CS T2	1 4 10 20 35 56 79 107 146 186 221 260 315 386 454 514
VS T2	4.4.6_{2}.8_{2}.6_{3}.8_{3}
CS T3	1 4 8 12 17 26 42 66 98 138 186 242 302 357 402 444
VS T3	4.4.4.6.4.6_{2}
CS T4	1 4 10 21 36 57 87 118 146 180 229 288 341 389 452 538
VS T4	4.4.6_{2}.8.6_{2}.8
CS T5	1 4 10 19 30 47 71 100 134 173 220 267 311 364 428 499
VS T5	4.4.6.6_{2}.6.6_{2}

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_100102164_bgbmin.cif
# energy = 0.499972
#FD = 18.39 T-atoms/1000 Angstroms^3

_cell_length_a           25.3078
_cell_length_b           25.3078
_cell_length_c           14.1146
_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 0.39699 0.47502 0.00054
O O_11_1 0.42061 0.42061 0.00000
O O_11_2 0.45952 0.54048 0.00069
O O_12_1 0.35421 0.47581 0.09381
O O_13_1 0.35509 0.47929 -0.08773
Si Si2 0.28143 0.43873 0.13501
O O_22_1 0.28321 0.43664 0.25000
O O_22_2 0.22969 0.45937 0.10266
O O_24_1 0.26096 0.37178 0.09516
Si Si3 0.44369 0.28570 0.13471
O O_33_1 0.44569 0.29190 0.25000
O O_33_2 0.45957 0.22979 0.10327
O O_34_1 0.37928 0.27207 0.09744
Si Si4 0.34184 0.26671 0.00347
O O_44_1 0.31406 0.31406 0.00000
O O_45_1 0.29334 0.19885 0.02337
Si Si5 0.16075 0.22481 0.00000
O O_55_1 0.21302 0.21302 0.00000
O O_55_2 0.10842 0.21684 0.07204
O O_56_1 0.18480 0.14377 0.10252
Si Si6 0.10957 0.10679 0.10847
O O_66_1 0.09588 0.09588 0.00000
O O_66_2 0.06280 0.12560 0.16056
O O_66_3 0.08874 0.04437 0.15769

_iza_sc_Energy_eV_TO2 = 0.499972

_iza_sc_FrameworkDensity = 18.393174

_iza_sc_avgTD10 = 781.333

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 57 87 118 146 180 229 288 341 389 452 538 
1 4 10 20 35 56 79 107 146 186 221 260 315 386 454 514 
1 4 10 20 35 56 79 107 146 186 221 260 315 386 454 514 
1 4 10 19 30 47 71 100 134 173 220 267 311 364 428 499 
1 4 9 15 22 33 50 76 110 148 194 246 297 347 399 456 
1 4 8 12 17 26 42 66 98 138 186 242 302 357 402 444

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6_{2}.8_{2}.6_{3}.8_{3}
4.4.6_{2}.8_{2}.6_{3}.8_{3}
4.4.6.6_{2}.6.6_{2}
4.4.4.6_{2}.6_{2}.20_{4}
4.4.4.6.4.6_{2}

#MMJT_TO_anneal_parms 58 25.307751259 14.114583758 0.396990956 0.475018242 0.000539992 0.281426052 0.438732800 0.135009770 0.443688663 0.285703285 0.134705612 0.341840904 0.266713357 0.003467268 0.160751448 0.224812807 0.000002725 0.109567187 0.106787793 0.108474007 0.420609156 0.540477200 0.000687774 0.354209358 0.475810452 0.093805370 0.355092724 0.479285999 -0.087730936 0.283213174 0.436639733 0.459373520 0.102664684 0.260962799 0.371776995 0.095160926 0.445690959 0.291900609 0.229787428 0.103271508 0.379282921 0.272066723 0.097443295 0.314057086 0.293335832 0.198845849 0.023370261 0.213021684 0.216838534 0.072036504 0.184796718 0.143766777 0.102523478 0.095877868 0.125595681 0.160563655 0.044369610 0.157685259 0.499971900
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 37 2
# 2 0 3
# 3 7 3
# 3 7 4
# 4 7 4
# 4 35 4
# 4 7 5
# 5 7 5
# 5 35 5
# 5 37 5