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194_6_100352270 Dupes Run TOTOPOL

Structure Data

Name

194_6_100352270

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

15.871

UC volume (Å³)

9073.291

avg. TD₁₀

625

Lattice Parameters

23.860

18.403

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 25 39 58 77 100 134 176 220 263 306 352 395
VS T1	4.4.4.8_{3}.6_{3}.8_{2}
CS T2	1 4 10 20 32 44 58 79 107 136 169 212 261 313 366 418
VS T2	4.6.4.6_{4}.8.8_{3}
CS T3	1 4 10 18 28 44 62 76 93 125 172 224 274 318 358 401
VS T3	4.6_{2}.4.8.6.6_{3}
CS T4	1 4 8 14 24 37 52 73 101 131 157 192 239 288 337 387
VS T4	4.4.4.6.4_{2}.6_{2}
CS T5	1 4 8 14 25 39 54 76 104 128 151 185 233 283 329 385
VS T5	4.4.4.18.4_{2}.8
CS T6	1 4 9 16 24 36 56 77 97 127 160 186 223 278 343 409
VS T6	4.4_{2}.6.0.6_{3}.8

Topological Spheres data

D_i	D_f	D_sf
10.16	7.86	3.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100352270_bgbmin.cif
# energy = 0.258173
#FD = 15.87 T-atoms/1000 Angstroms^3

_cell_length_a           23.8600
_cell_length_b           23.8600
_cell_length_c           18.4032
_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 0.46146 0.41429 0.07033
O O_11_1 0.44750 0.44750 0.00000
O O_11_2 0.53507 0.46493 0.09985
O O_12_1 0.40452 0.38730 0.13714
O O_13_1 0.34903 0.45488 -0.03517
Si Si2 0.33129 0.37363 0.16291
O O_22_1 0.33100 0.39343 0.25000
O O_23_1 0.31999 0.41683 0.10406
O O_24_1 0.26829 0.29991 0.14560
Si Si3 0.31292 0.39132 0.01750
O O_33_1 0.34372 0.34372 0.00000
O O_35_1 0.23722 0.35108 -0.00240
Si Si4 0.18944 0.25643 0.16852
O O_44_1 0.19082 0.23811 0.25000
O O_44_2 0.14696 0.29391 0.16401
O O_46_1 0.15028 0.18508 0.13171
Si Si5 0.19503 0.27293 0.00000
O O_55_1 0.23761 0.23761 0.00000
O O_55_2 0.12260 0.24521 0.03481
O O_56_1 0.17626 0.24450 -0.08050
Si Si6 0.16514 0.14010 0.08149
O O_66_1 0.13232 0.13232 0.00000
O O_66_2 0.13733 0.06866 0.11712

_iza_sc_Energy_eV_TO2 = 0.258173

_iza_sc_FrameworkDensity = 15.870809

_iza_sc_avgTD10 = 624.167

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 39 54 76 104 128 151 185 233 283 329 385 
1 4 9 16 24 36 56 77 97 127 160 186 223 278 343 409 
1 4 8 14 24 37 52 73 101 131 157 192 239 288 337 387 
1 4 10 20 32 44 58 79 107 136 169 212 261 313 366 418 
1 4 9 16 25 39 58 77 100 134 176 220 263 306 352 395 
1 4 10 18 28 44 62 76 93 125 172 224 274 318 358 401

loop_
_iza_sc_VertexSymbols
4.4.4.18.4_{2}.8
4.4_{2}.6.0.6_{3}.8
4.4.4.6.4_{2}.6_{2}
4.6.4.6_{4}.8.8_{3}
4.4.4.8_{3}.6_{3}.8_{2}
4.6_{2}.4.8.6.6_{3}

#MMJT_TO_anneal_parms 57 23.859978447 18.403172231 0.461461062 0.414290470 0.070331687 0.331288334 0.373630703 0.162907604 0.312917770 0.391320980 0.017504364 0.189435563 0.256428099 0.168519188 0.195028406 0.272932934 0.000000111 0.165138187 0.140102819 0.081492421 0.447495932 0.464933589 0.099854974 0.404522513 0.387295916 0.137144745 0.349029514 0.454881081 -0.035168635 0.331001645 0.393428093 0.319994902 0.416833654 0.104063610 0.268286181 0.299913844 0.145598930 0.343722991 0.237223869 0.351075022 -0.002396460 0.190823759 0.238106273 0.293914043 0.164012556 0.150275928 0.185082144 0.131711201 0.237610637 0.245208867 0.034812897 0.176259711 0.244498515 -0.080501020 0.132322583 0.068664889 0.117122864 0.258173244
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 0 4
# 3 26 3
# 3 35 3
# 3 0 5
# 4 7 4
# 4 35 4
# 4 7 5
# 5 7 5
# 5 37 5