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194_6_102081738 Dupes Run TOTOPOL

Structure Data

Name

194_6_102081738

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

18.580

UC volume (Å³)

7750.392

avg. TD₁₀

680

Lattice Parameters

17.775

28.324

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 25 39 60 83 106 136 178 223 256 285 339 412
VS T1	4.4.4.6_{2}.6_{4}.10
CS T2	1 4 8 13 22 37 58 82 105 133 173 218 257 293 341 402
VS T2	4.4.4.6.4.6_{3}
CS T3	1 4 9 17 27 37 51 77 118 163 197 222 250 289 344 419
VS T3	4.4.4.8_{2}.8.8_{2}
CS T4	1 4 10 19 29 42 62 90 124 160 195 226 256 297 360 439
VS T4	4.6.4.6_{3}.6.6_{2}
CS T5	1 4 10 20 32 44 58 79 107 137 171 214 264 315 366 415
VS T5	4.6.4.10.6.6_{3}
CS T6	1 4 10 16 27 44 62 82 110 147 180 215 261 314 363 408
VS T6	4.6.4.6_{2}.6.6

Topological Spheres data

D_i	D_f	D_sf
8.32	4.84	2.23

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102081738_bgbmin.cif
# energy = 0.286900
#FD = 18.58 T-atoms/1000 Angstroms^3

_cell_length_a           17.7753
_cell_length_b           17.7753
_cell_length_c           28.3243
_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 0.46729 0.37006 0.02209
O O_11_1 0.42810 0.42810 0.00000
O O_11_2 0.57285 0.42715 0.01594
O O_12_1 0.44243 0.33657 0.08075
O O_13_1 0.42371 0.28976 -0.01511
Si Si2 0.42848 0.39727 0.12063
O O_22_1 0.52172 0.47828 0.14122
O O_23_1 0.39644 0.43407 0.08319
O O_24_1 0.34077 0.34729 0.16056
Si Si3 0.30054 0.38476 0.06583
O O_35_1 0.28029 0.42479 0.10757
O O_36_1 0.25159 0.27483 0.06919
Si Si4 0.27635 0.37577 0.19564
O O_44_1 0.27925 0.34671 0.25000
O O_44_2 0.17131 0.34261 0.18126
O O_45_1 0.32669 0.48014 0.19485
Si Si5 0.33009 0.50942 0.14088
O O_55_1 0.42813 0.57187 0.12575
O O_55_2 0.28222 0.56445 0.13694
Si Si6 0.17209 0.17286 0.05655
O O_66_1 0.16419 0.16419 0.00000
O O_66_2 0.07901 0.15802 0.07664
O O_66_3 0.19115 0.09557 0.07574

_iza_sc_Energy_eV_TO2 = 0.286900

_iza_sc_FrameworkDensity = 18.579691

_iza_sc_avgTD10 = 679.333

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 37 58 82 105 133 173 218 257 293 341 402 
1 4 9 16 25 39 60 83 106 136 178 223 256 285 339 412 
1 4 10 16 27 44 62 82 110 147 180 215 261 314 363 408 
1 4 9 17 27 37 51 77 118 163 197 222 250 289 344 419 
1 4 10 19 29 42 62 90 124 160 195 226 256 297 360 439 
1 4 10 20 32 44 58 79 107 137 171 214 264 315 366 415

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{3}
4.4.4.6_{2}.6_{4}.10
4.6.4.6_{2}.6.6
4.4.4.8_{2}.8.8_{2}
4.6.4.6_{3}.6.6_{2}
4.6.4.10.6.6_{3}

#MMJT_TO_anneal_parms 59 17.775304669 28.324305884 0.467293221 0.370063710 0.022094651 0.428475941 0.397265054 0.120627167 0.300542216 0.384756028 0.065825416 0.276353642 0.375765269 0.195635143 0.330090175 0.509419284 0.140880394 0.172092855 0.172862503 0.056553298 0.428102946 0.427149075 0.015943145 0.442427295 0.336569669 0.080747746 0.423714702 0.289763936 -0.015107119 0.478282603 0.141224490 0.396443530 0.434074131 0.083185878 0.340774829 0.347288400 0.160558451 0.280289998 0.424794173 0.107565532 0.251585767 0.274833727 0.069185237 0.279253933 0.346709821 0.342612780 0.181258163 0.326686611 0.480135999 0.194848714 0.571869425 0.125751419 0.564445681 0.136938610 0.164194081 0.158024723 0.076640915 0.095574563 0.075744008 0.286900415
# 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 2
# 1 0 3
# 2 0 4
# 2 0 5
# 3 26 3
# 3 35 3
# 3 0 4
# 4 34 4
# 4 35 4
# 5 7 5
# 5 35 5
# 5 37 5