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194_6_102240390 Dupes Run TOTOPOL

Structure Data

Name

194_6_102240390

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

14.084

UC volume (Å³)

10224.082

avg. TD₁₀

640

Lattice Parameters

23.648

21.112

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 43 59 81 109 136 162 199 253 315 367 405
VS T1	4.6.4.8.5.6
CS T2	1 4 9 17 28 43 64 83 97 123 163 203 248 301 355 411
VS T2	4.5.4.6.4.8
CS T3	1 4 11 23 33 40 56 81 106 133 165 207 258 297 330 390
VS T3	4.5.6.6.8_{2}.12_{5}
CS T4	1 4 10 17 29 49 66 79 98 127 168 214 252 292 348 407
VS T4	4.5.4.6.5.6
CS T5	1 4 10 18 30 47 62 78 100 130 168 204 242 295 355 405
VS T5	4.5.4.6.5.6
CS T6	1 4 9 14 23 43 68 81 86 111 158 205 244 280 327 393
VS T6	4.5.4.5.4.5

Topological Spheres data

D_i	D_f	D_sf
16.43	14.89	2.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102240390_bgbmin.cif
# energy = 0.261993
#FD = 14.08 T-atoms/1000 Angstroms^3

_cell_length_a           23.6475
_cell_length_b           23.6475
_cell_length_c           21.1117
_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 0.46654 0.40690 0.03970
O O_11_1 0.44921 0.44921 0.00000
O O_11_2 0.54244 0.45756 0.06269
O O_12_1 0.40891 0.39411 0.08819
O O_13_1 0.34899 0.45535 0.01123
Si Si2 0.41632 0.44342 0.14536
O O_22_1 0.47895 0.52105 0.13788
O O_24_1 0.34061 0.43208 0.16866
O O_25_1 0.43812 0.40724 0.19119
Si Si3 0.35400 0.52051 0.04304
O O_33_1 0.42979 0.57021 0.05431
O O_34_1 0.31684 0.51527 0.11338
O O_36_1 0.54687 0.33001 0.01539
Si Si4 0.29634 0.47015 0.17912
O O_44_1 0.31743 0.50746 0.25000
O O_44_2 0.21405 0.42810 0.17772
Si Si5 0.48754 0.37887 0.18710
O O_55_1 0.47727 0.33471 0.25000
O O_55_2 0.55943 0.44057 0.18917
O O_56_1 0.48151 0.33968 0.12077
Si Si6 0.54213 0.33208 0.09262
O O_66_1 0.61129 0.38871 0.11883
O O_66_2 0.53127 0.26564 0.12220

_iza_sc_Energy_eV_TO2 = 0.261993

_iza_sc_FrameworkDensity = 14.084413

_iza_sc_avgTD10 = 638.833

loop_
_iza_sc_CoordinationSequence
1 4 9 14 23 43 68 81 86 111 158 205 244 280 327 393 
1 4 10 17 29 49 66 79 98 127 168 214 252 292 348 407 
1 4 10 18 30 47 62 78 100 130 168 204 242 295 355 405 
1 4 11 23 33 40 56 81 106 133 165 207 258 297 330 390 
1 4 9 17 28 43 64 83 97 123 163 203 248 301 355 411 
1 4 10 19 30 43 59 81 109 136 162 199 253 315 367 405

loop_
_iza_sc_VertexSymbols
4.5.4.5.4.5
4.5.4.6.5.6
4.5.4.6.5.6
4.5.6.6.8_{2}.12_{5}
4.5.4.6.4.8
4.6.4.8.5.6

#MMJT_TO_anneal_parms 60 23.647477030 21.111712896 0.466537751 0.406896701 0.039701921 0.416319302 0.443424162 0.145359796 0.354002667 0.520510821 0.043042079 0.296341563 0.470152387 0.179122904 0.487539837 0.378872654 0.187100057 0.542133213 0.332075709 0.092622414 0.449214898 0.457556514 0.062692399 0.408909816 0.394106695 0.088194090 0.348987872 0.455346181 0.011232770 0.521048279 0.137883217 0.340609737 0.432079340 0.168661455 0.438124538 0.407236615 0.191190090 0.570205555 0.054307139 0.316844515 0.515267276 0.113380274 0.546873058 0.330011512 0.015391075 0.317430796 0.507455708 0.428104348 0.177721829 0.477265368 0.334714036 0.440574618 0.189168016 0.481509094 0.339676544 0.120772472 0.388714554 0.118833515 0.265637271 0.122204038 0.261993133
# 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 0 4
# 2 34 2
# 2 0 3
# 2 7 5
# 3 26 3
# 3 35 3
# 4 26 4
# 4 34 4
# 4 0 5
# 5 34 5
# 5 37 5