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194_6_140086098 Dupes Run TOTOPOL

Structure Data

Name

194_6_140086098

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

17.358

UC volume (Å³)

8296.161

avg. TD₁₀

647

Lattice Parameters

17.403

31.630

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 41 60 81 105 133 164 195 228 271 325 380
VS T1	4.4.4.6.6.12
CS T2	1 4 9 16 26 41 60 81 106 137 171 203 233 268 314 369
VS T2	4.4.4.6.6.12
CS T3	1 4 10 19 29 41 58 81 108 136 165 197 233 274 320 368
VS T3	4.6.4.6.6.6
CS T4	1 4 9 18 30 42 57 77 102 134 172 208 237 269 313 365
VS T4	4.4.4.6.6.12
CS T5	1 4 10 19 29 42 59 79 105 133 161 198 242 284 320 356
VS T5	4.4.6.6.6.12
CS T6	1 4 9 17 28 41 59 83 108 133 160 193 235 279 324 373
VS T6	4.4.4.6.6.12

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_140086098_bgbmin.cif
# energy = 0.757975
#FD = 17.36 T-atoms/1000 Angstroms^3

_cell_length_a           17.4029
_cell_length_b           17.4029
_cell_length_c           31.6303
_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 0.33208 0.49204 0.19966
O O_11_1 0.32356 0.48124 0.25000
O O_11_2 0.40573 0.59427 0.18875
O O_11_3 0.23421 0.46842 0.18090
O O_12_1 0.36863 0.42607 0.18221
Si Si2 0.40582 0.42036 0.13545
O O_22_1 0.48208 0.51792 0.11981
O O_23_1 0.44100 0.35029 0.13010
O O_24_1 0.32239 0.38115 0.10671
Si Si3 0.47632 0.32927 0.08483
O O_33_1 0.57327 0.42673 0.07325
O O_33_2 0.49521 0.24760 0.09861
O O_35_1 0.28873 0.39079 -0.04831
Si Si4 0.26536 0.36134 0.06632
O O_44_1 0.16441 0.32882 0.08412
O O_45_1 0.28073 0.27255 -0.03881
O O_46_1 0.46198 0.30411 -0.04587
Si Si5 0.26881 0.33931 0.00001
O O_55_1 0.16406 0.32812 0.00309
O O_56_1 0.35499 0.43704 -0.00205
Si Si6 0.50770 0.33132 0.00000
O O_66_1 0.60153 0.39847 -0.01234
O O_66_2 0.50466 0.25233 0.02145

_iza_sc_Energy_eV_TO2 = 0.757975

_iza_sc_FrameworkDensity = 17.357511

_iza_sc_avgTD10 = 645.833

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 41 60 81 105 133 164 195 228 271 325 380 
1 4 9 17 28 41 59 83 108 133 160 193 235 279 324 373 
1 4 9 16 26 41 60 81 106 137 171 203 233 268 314 369 
1 4 10 19 29 42 59 79 105 133 161 198 242 284 320 356 
1 4 9 18 30 42 57 77 102 134 172 208 237 269 313 365 
1 4 10 19 29 41 58 81 108 136 165 197 233 274 320 368

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.4.4.6.6.12
4.4.4.6.6.12
4.4.6.6.6.12
4.4.4.6.6.12
4.6.4.6.6.6

#MMJT_TO_anneal_parms 61 17.402857732 31.630297580 0.332076264 0.492044801 0.199657273 0.405822961 0.420355414 0.135446602 0.476322463 0.329265266 0.084827328 0.265360900 0.361340206 0.066324207 0.268805800 0.339313120 0.000007482 0.507702241 0.331322426 0.000002472 0.323563362 0.481235188 0.594269663 0.188749671 0.468421488 0.180903689 0.368634194 0.426074326 0.182206876 0.517918572 0.119810144 0.441000294 0.350293243 0.130104170 0.322389140 0.381145383 0.106710875 0.426726942 0.073251405 0.247603409 0.098607075 0.288726119 0.390793186 -0.048311693 0.328817232 0.084118882 0.280733417 0.272551640 -0.038811766 0.461976464 0.304106557 -0.045865391 0.328117851 0.003093722 0.354985682 0.437038861 -0.002050323 0.398473917 -0.012338853 0.252331220 0.021448372 0.757975305
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 26 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 37 2
# 2 7 4
# 3 35 3
# 3 7 4
# 3 7 5
# 4 35 4
# 4 7 5
# 5 34 5
# 5 37 5