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194_6_102389170 Dupes Run TOTOPOL

Structure Data

Name

194_6_102389170

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

9.882

UC volume (Å³)

14571.903

avg. TD₁₀

443

Lattice Parameters

31.810

16.629

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 28 36 46 62 84 107 127 145 164 186 216
VS T1	4.6.4.6_{2}.4.6_{3}
CS T2	1 4 9 15 23 35 46 55 70 90 109 130 156 183 209 238
VS T2	4.4.4.6_{2}.6_{4}.10
CS T3	1 4 9 15 22 32 43 53 67 87 106 121 140 169 202 234
VS T3	4.4.4.8.6.6_{2}
CS T4	1 4 9 16 23 29 38 53 71 88 106 126 145 168 202 243
VS T4	4.4.4.8_{2}.6_{2}.8_{2}
CS T5	1 4 9 16 25 36 47 58 72 87 103 126 153 176 202 241
VS T5	4.4.4.8.6_{3}.10
CS T6	1 4 8 14 25 38 49 59 69 81 99 124 154 186 213 233
VS T6	4.4.4.10.4.10

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_102389170_bgbmin.cif
# energy = 0.302199
#FD = 9.88 T-atoms/1000 Angstroms^3

_cell_length_a           31.8100
_cell_length_b           31.8100
_cell_length_c           16.6287
_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 0.42301 0.47694 0.00000
O O_11_1 0.42914 0.42914 0.00000
O O_11_2 0.47574 0.52426 0.00897
O O_12_1 0.39194 0.47519 0.07492
O O_13_1 0.48101 0.39847 0.08665
Si Si2 0.37540 0.51462 0.07844
O O_22_1 0.42866 0.57134 0.07840
O O_24_1 0.33887 0.49577 0.16089
O O_25_1 0.33595 0.49900 0.00238
Si Si3 0.51233 0.38866 0.15774
O O_33_1 0.49465 0.39221 0.25000
O O_33_2 0.56927 0.43073 0.14887
O O_35_1 0.50837 0.33327 0.14849
Si Si4 0.29848 0.51278 0.17254
O O_44_1 0.31478 0.54768 0.25000
O O_44_2 0.23811 0.47622 0.17075
O O_46_1 0.30963 0.54261 0.09973
Si Si5 0.51749 0.31072 0.06478
O O_55_1 0.49880 0.24940 0.06228
O O_56_1 0.33883 0.57430 -0.04442
Si Si6 0.33529 0.58617 0.04930
O O_66_1 0.38390 0.61610 0.09503
O O_66_2 0.30696 0.61391 0.05518

_iza_sc_Energy_eV_TO2 = 0.302199

_iza_sc_FrameworkDensity = 9.882032

_iza_sc_avgTD10 = 442.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 38 49 59 69 81 99 124 154 186 213 233 
1 4 9 15 23 35 46 55 70 90 109 130 156 183 209 238 
1 4 9 16 25 36 47 58 72 87 103 126 153 176 202 241 
1 4 9 16 23 29 38 53 71 88 106 126 145 168 202 243 
1 4 9 15 22 32 43 53 67 87 106 121 140 169 202 234 
1 4 9 15 21 28 36 46 62 84 107 127 145 164 186 216

loop_
_iza_sc_VertexSymbols
4.4.4.10.4.10
4.4.4.6_{2}.6_{4}.10
4.4.4.8.6_{3}.10
4.4.4.8_{2}.6_{2}.8_{2}
4.4.4.8.6.6_{2}
4.6.4.6_{2}.4.6_{3}

#MMJT_TO_anneal_parms 60 31.809950510 16.628749778 0.423007550 0.476943098 0.000000048 0.375404530 0.514618405 0.078443098 0.512329739 0.388664539 0.157738929 0.298478901 0.512783177 0.172543001 0.517493836 0.310716713 0.064780198 0.335285641 0.586169452 0.049301616 0.429139352 0.524256788 0.008970817 0.391943721 0.475188485 0.074919845 0.481009239 0.398467390 0.086648332 0.571341352 0.078398394 0.338874192 0.495769611 0.160894987 0.335951458 0.499004334 0.002383837 0.494651178 0.392207857 0.430725998 0.148873455 0.508366208 0.333269426 0.148493008 0.314783143 0.547679179 0.476223134 0.170752283 0.309626952 0.542611808 0.099728211 0.249400388 0.062284391 0.338831741 0.574303959 -0.044423031 0.616096622 0.095030999 0.613910617 0.055178615 0.302199309
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 3
# 1 7 4
# 2 26 2
# 2 34 2
# 2 0 4
# 3 26 3
# 3 35 3
# 3 0 5
# 4 37 4
# 4 7 5
# 5 34 5
# 5 35 5