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194_6_110321411 Dupes Run TOTOPOL

Structure Data

Name

194_6_110321411

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

23.379

UC volume (Å³)

6159.381

avg. TD₁₀

1034

Lattice Parameters

16.198

27.106

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 51 82 120 162 207 256 313 379 457 548 648
VS T1	4.4.4.8_{2}.6.8
CS T2	1 4 11 24 41 65 100 141 185 235 293 363 445 527 606 694
VS T2	4.6.6.8.6.8_{2}
CS T3	1 4 10 22 42 67 92 121 165 225 291 359 436 524 616 705
VS T3	4.6_{2}.4.8_{3}.8.12
CS T4	1 4 9 19 36 58 85 117 156 207 268 333 401 477 569 676
VS T4	4.4.4.8_{2}.8.8
CS T5	1 4 9 17 31 53 83 122 168 218 272 332 402 480 564 657
VS T5	4.4.4.6_{2}.6.8
CS T6	1 4 10 22 43 74 112 153 199 253 313 376 445 528 626 732
VS T6	4.6_{2}.4.8.6.8_{3}

Topological Spheres data

D_i	D_f	D_sf
7.47	3.01	1.62

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110321411_bgbmin.cif
# energy = 0.228258
#FD = 23.38 T-atoms/1000 Angstroms^3

_cell_length_a           16.1984
_cell_length_b           16.1984
_cell_length_c           27.1058
_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 0.20622 0.20634 0.05995
O O_11_1 0.22459 0.22459 0.00000
O O_11_2 0.10077 0.20153 0.07176
O O_11_3 0.20139 0.10069 0.07170
O O_12_1 0.30435 0.30434 0.09144
Si Si2 0.37439 0.43181 0.10102
O O_22_1 0.49455 0.50545 0.10583
O O_23_1 0.33023 0.45648 0.14907
O O_24_1 0.35513 0.47043 0.05161
Si Si3 0.28709 0.39181 0.19886
O O_33_1 0.33246 0.45074 0.25000
O O_33_2 0.17501 0.35002 0.19925
O O_35_1 0.29893 0.29984 0.19767
Si Si4 0.49938 0.33570 0.00075
O O_44_1 0.61336 0.38664 0.00228
O O_44_2 0.44797 0.22398 0.00324
O O_46_1 0.46483 0.36884 0.04827
Si Si5 0.39040 0.28887 0.19703
O O_55_1 0.44427 0.32212 0.25000
O O_55_2 0.35729 0.17865 0.18696
O O_56_1 0.45687 0.35498 0.15306
Si Si6 0.49522 0.33746 0.10115
O O_66_1 0.60984 0.39016 0.10432
O O_66_2 0.45120 0.22560 0.09893

_iza_sc_Energy_eV_TO2 = 0.228258

_iza_sc_FrameworkDensity = 23.379021

_iza_sc_avgTD10 = 1033.500

loop_
_iza_sc_CoordinationSequence
1 4 10 22 43 74 112 153 199 253 313 376 445 528 626 732 
1 4 11 24 41 65 100 141 185 235 293 363 445 527 606 694 
1 4 10 22 42 67 92 121 165 225 291 359 436 524 616 705 
1 4 9 17 31 53 83 122 168 218 272 332 402 480 564 657 
1 4 9 19 36 58 85 117 156 207 268 333 401 477 569 676 
1 4 9 17 30 51 82 120 162 207 256 313 379 457 548 648

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.6.8_{3}
4.6.6.8.6.8_{2}
4.6_{2}.4.8_{3}.8.12
4.4.4.6_{2}.6.8
4.4.4.8_{2}.8.8
4.4.4.8_{2}.6.8

#MMJT_TO_anneal_parms 61 16.198374614 27.105827323 0.206215720 0.206335265 0.059948946 0.374387223 0.431814808 0.101018610 0.287088502 0.391805275 0.198863836 0.499377002 0.335702491 0.000745271 0.390397911 0.288872091 0.197030256 0.495220110 0.337459798 0.101147297 0.224588278 0.201532762 0.071758014 0.100693801 0.071702355 0.304349096 0.304339381 0.091435819 0.505449266 0.105828377 0.330225619 0.456478597 0.149065506 0.355134164 0.470426968 0.051613721 0.332463359 0.450742382 0.350016850 0.199250556 0.298928541 0.299837973 0.197674782 0.386635403 0.002278158 0.223984713 0.003237096 0.464834881 0.368835535 0.048273964 0.444273775 0.322120956 0.178647216 0.186957154 0.456874888 0.354979185 0.153058338 0.390156141 0.104315003 0.225602270 0.098929860 0.228258448
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 35 2
# 2 0 4
# 3 34 3
# 3 37 3
# 3 0 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 34 5
# 5 37 5