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194_6_100571879 Dupes Run TOTOPOL

Structure Data

Name

194_6_100571879

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

17.685

UC volume (Å³)

8142.550

avg. TD₁₀

745

Lattice Parameters

26.288

13.605

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 30 45 69 95 118 153 195 233 281 337 395 463
VS T1	4.4.4.6.6.18_{2}
CS T2	1 4 10 19 31 49 67 91 130 160 194 246 285 333 408 466
VS T2	4.5.4.6.8_{3}.18
CS T3	1 4 9 18 31 46 68 95 123 160 199 237 288 342 399 473
VS T3	4.4.4.5.12.18
CS T4	1 4 10 20 33 47 64 91 124 155 193 244 298 348 400 458
VS T4	4.5.4.6.8_{2}.12_{2}
CS T5	1 4 10 18 30 50 69 87 117 155 198 240 283 345 405 454
VS T5	4.5.4.6_{2}.8_{2}.22_{2}
CS T6	1 4 10 20 31 43 63 91 121 156 196 233 286 346 392 455
VS T6	4.5.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
12.70	12.22	0.74

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100571879_bgbmin.cif
# energy = 0.292209
#FD = 17.68 T-atoms/1000 Angstroms^3

_cell_length_a           26.2882
_cell_length_b           26.2882
_cell_length_c           13.6053
_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 0.41121 0.47078 0.03938
O O_11_1 0.45440 0.45440 0.00000
O O_11_2 0.45900 0.54100 0.07596
O O_12_1 0.37911 0.41181 0.11664
O O_13_1 0.37786 0.46077 -0.06644
Si Si2 0.32542 0.34008 0.13471
O O_22_1 0.31804 0.33159 0.25000
O O_24_1 0.26414 0.33557 0.09719
O O_25_1 0.33383 0.28123 0.09667
Si Si3 0.50812 0.37636 0.13917
O O_33_1 0.48503 0.34640 0.25000
O O_33_2 0.55739 0.44261 0.15323
O O_36_1 0.34383 0.53050 -0.06430
Si Si4 0.25250 0.38904 0.13251
O O_44_1 0.25049 0.38929 0.25000
O O_44_2 0.18938 0.37876 0.09219
O O_46_1 0.30774 0.45343 0.09638
Si Si5 0.36162 0.23612 0.13255
O O_55_1 0.37360 0.24462 0.25000
O O_55_2 0.32627 0.16313 0.10944
O O_56_1 0.26175 0.42398 -0.07785
Si Si6 0.29196 0.47732 0.00000
O O_66_1 0.25049 0.50098 0.03529

_iza_sc_Energy_eV_TO2 = 0.292209

_iza_sc_FrameworkDensity = 17.684922

_iza_sc_avgTD10 = 744.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 31 43 63 91 121 156 196 233 286 346 392 455 
1 4 10 19 31 49 67 91 130 160 194 246 285 333 408 466 
1 4 10 20 33 47 64 91 124 155 193 244 298 348 400 458 
1 4 9 18 31 46 68 95 123 160 199 237 288 342 399 473 
1 4 9 18 30 45 69 95 118 153 195 233 281 337 395 463 
1 4 10 18 30 50 69 87 117 155 198 240 283 345 405 454

loop_
_iza_sc_VertexSymbols
4.5.4.6.6.8
4.5.4.6.8_{3}.18
4.5.4.6.8_{2}.12_{2}
4.4.4.5.12.18
4.4.4.6.6.18_{2}
4.5.4.6_{2}.8_{2}.22_{2}

#MMJT_TO_anneal_parms 60 26.288207519 13.605257453 0.411210347 0.470779899 0.039383839 0.325422868 0.340083451 0.134706976 0.508117343 0.376363314 0.139165596 0.252501818 0.389044476 0.132507349 0.361615859 0.236119703 0.132547616 0.291964277 0.477323155 0.000000700 0.454402356 0.541002321 0.075955175 0.379109310 0.411812656 0.116637896 0.377859735 0.460774274 -0.066438408 0.318035550 0.331593316 0.264143359 0.335568946 0.097193076 0.333826951 0.281231728 0.096666892 0.485025156 0.346395530 0.442606020 0.153231095 0.343828800 0.530503828 -0.064299070 0.250492582 0.389285785 0.378756485 0.092189519 0.307735938 0.453430160 0.096382283 0.373598726 0.244619923 0.163132862 0.109435511 0.261746902 0.423975952 -0.077846728 0.500976112 0.035291546 0.292208749
# 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 3
# 1 0 4
# 2 26 2
# 2 34 2
# 2 7 5
# 3 26 3
# 3 35 3
# 3 0 5
# 4 26 4
# 4 37 4
# 4 7 5
# 5 35 5