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194_6_132668943 Dupes Run TOTOPOL

Structure Data

Name

194_6_132668943

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.844

UC volume (Å³)

8549.122

avg. TD₁₀

770

Lattice Parameters

16.458

36.445

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 47 74 108 141 169 199 235 277 331 397 461
VS T1	4.6_{2}.4.6_{2}.6.12_{4}
CS T2	1 4 10 20 34 53 74 95 121 157 203 248 289 336 392 452
VS T2	4_{2}.6.6_{2}.6_{2}.6_{2}.6_{3}
CS T3	1 4 10 18 33 51 71 97 128 163 193 233 289 341 382 440
VS T3	4.6.4.6.4.6_{2}
CS T4	1 4 10 19 30 46 67 91 121 158 199 237 276 329 391 451
VS T4	4_{2}.6.6_{2}.6_{3}.6_{2}.6_{3}
CS T5	1 4 10 20 35 50 65 92 129 160 189 237 298 349 390 442
VS T5	4.8_{4}.4.8_{4}.4.8_{4}

Topological Spheres data

D_i	D_f	D_sf
9.14	6.21	2.12

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_132668943_bgbmin.cif
# energy = 0.005215
#FD = 16.84 T-atoms/1000 Angstroms^3

_cell_length_a           16.4580
_cell_length_b           16.4580
_cell_length_c           36.4449
_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 0.35001 0.35449 0.04273
O O_11_1 0.37892 0.37892 0.00000
O O_12_1 0.36469 0.44736 0.06397
O O_13_1 0.41547 0.31804 0.06132
O O_14_1 0.24080 0.27332 0.04599
Si Si2 0.33547 0.47875 0.10169
O O_22_1 0.42356 0.57644 0.11610
O O_22_2 0.24680 0.49361 0.09397
O O_25_1 0.30771 0.39825 0.13264
Si Si3 0.47507 0.33079 0.09832
O O_33_1 0.56375 0.43625 0.09982
O O_33_2 0.51176 0.25588 0.09848
O O_35_1 0.40891 0.31350 0.13371
Si Si4 0.18692 0.18634 0.07426
O O_44_1 0.07599 0.15199 0.07473
O O_44_2 0.20125 0.10062 0.06090
O O_45_1 0.22953 0.21851 0.11506
Si Si5 0.30601 0.30068 0.14117
O O_56_1 0.27770 0.27172 0.18369
Si Si6 0.19030 0.19064 0.20661
O O_66_1 0.20994 0.21167 0.25000
O O_66_2 0.09529 0.19059 0.19530
O O_66_3 0.17905 0.08953 0.19697

_iza_sc_Energy_eV_TO2 = 0.005215

_iza_sc_FrameworkDensity = 16.843919

_iza_sc_avgTD10 = 769.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 50 65 92 129 160 189 237 298 349 390 442 
1 4 10 20 34 53 74 95 121 157 203 248 289 336 392 452 
1 4 10 20 34 53 74 95 121 157 203 248 289 336 392 452 
1 4 10 19 30 46 67 91 121 158 199 237 276 329 391 451 
1 4 10 18 33 51 71 97 128 163 193 233 289 341 382 440 
1 4 10 19 30 47 74 108 141 169 199 235 277 331 397 461

loop_
_iza_sc_VertexSymbols
4.8_{4}.4.8_{4}.4.8_{4}
4_{2}.6.6_{2}.6_{2}.6_{2}.6_{3}
4_{2}.6.6_{2}.6_{2}.6_{2}.6_{3}
4_{2}.6.6_{2}.6_{3}.6_{2}.6_{3}
4.6.4.6.4.6_{2}
4.6_{2}.4.6_{2}.6.12_{4}

#MMJT_TO_anneal_parms 60 16.457950754 36.444936486 0.350007182 0.354485167 0.042732872 0.335473419 0.478751530 0.101687697 0.475072661 0.330789307 0.098317152 0.186917874 0.186341285 0.074263457 0.306011785 0.300676920 0.141172480 0.190303991 0.190638775 0.206614856 0.378917620 0.364687171 0.447364247 0.063969469 0.415471904 0.318042154 0.061320371 0.240803186 0.273319403 0.045988109 0.576439113 0.116104405 0.493608869 0.093969478 0.307712266 0.398249869 0.132640258 0.436252573 0.099824239 0.255879150 0.098479867 0.408908368 0.313500526 0.133709656 0.151989109 0.074725105 0.100624972 0.060900562 0.229534679 0.218514399 0.115059729 0.277698636 0.271721675 0.183688588 0.209942481 0.211670151 0.190585947 0.195302026 0.089525754 0.196969086 0.005214526
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 0 1
# 0 0 2
# 0 0 3
# 1 34 1
# 1 35 1
# 1 0 4
# 2 34 2
# 2 37 2
# 2 0 4
# 3 35 3
# 3 37 3
# 3 0 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5