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194_6_103140929 Dupes Run TOTOPOL

Structure Data

Name

194_6_103140929

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

18.111

UC volume (Å³)

7951.096

avg. TD₁₀

685

Lattice Parameters

18.427

27.038

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 25 40 55 73 99 132 170 206 243 292 353 419
VS T1	4.4.4.4.6_{2}.8
CS T2	1 4 8 13 22 37 53 69 96 132 165 197 240 299 362 418
VS T2	4.4.4.6_{2}.4.8_{2}
CS T3	1 4 9 17 30 49 73 101 134 171 209 249 298 361 431 497
VS T3	4.4.4.12.6.8_{5}
CS T4	1 4 9 15 22 34 54 81 108 134 166 203 252 314 374 435
VS T4	4.4.4.12_{4}.8_{4}.12_{4}
CS T5	1 4 9 18 29 42 65 95 126 159 198 247 298 346 405 482
VS T5	4.4.4.8.8.8_{4}
CS T6	1 4 9 17 29 46 66 85 110 149 196 242 285 331 387 455
VS T6	4.4.4.8.8.0

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103140929_bgbmin.cif
# energy = 0.326465
#FD = 18.11 T-atoms/1000 Angstroms^3

_cell_length_a           18.4273
_cell_length_b           18.4273
_cell_length_c           27.0379
_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 0.37009 0.45595 0.00000
O O_11_1 0.36906 0.36906 0.00000
O O_11_2 0.46032 0.53968 0.00830
O O_12_1 0.29956 0.46132 0.02661
O O_13_1 0.34425 0.44088 -0.05832
Si Si2 0.29223 0.43872 0.08139
O O_22_1 0.23871 0.47742 0.11019
O O_23_1 0.38579 0.45602 0.09805
O O_24_1 0.24055 0.34442 0.08304
Si Si3 0.43925 0.40228 0.10332
O O_33_1 0.53214 0.46786 0.09986
O O_35_1 0.43668 0.36641 0.15818
Si Si4 0.22952 0.29914 0.13290
O O_44_1 0.13503 0.27006 0.15293
O O_45_1 0.30535 0.36944 0.17431
O O_46_1 0.23539 0.21946 0.10767
Si Si5 0.40861 0.41928 0.19244
O O_55_1 0.41289 0.39661 0.25000
O O_55_2 0.47599 0.52401 0.18392
Si Si6 0.17360 0.17223 0.05585
O O_66_1 0.21223 0.21223 0.00000
O O_66_2 0.08682 0.17364 0.06267
O O_66_3 0.15013 0.07507 0.05562

_iza_sc_Energy_eV_TO2 = 0.326465

_iza_sc_FrameworkDensity = 18.110647

_iza_sc_avgTD10 = 684.167

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 37 53 69 96 132 165 197 240 299 362 418 
1 4 9 15 22 34 54 81 108 134 166 203 252 314 374 435 
1 4 8 14 25 40 55 73 99 132 170 206 243 292 353 419 
1 4 9 18 29 42 65 95 126 159 198 247 298 346 405 482 
1 4 9 17 29 46 66 85 110 149 196 242 285 331 387 455 
1 4 9 17 30 49 73 101 134 171 209 249 298 361 431 497

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8_{2}
4.4.4.12_{4}.8_{4}.12_{4}
4.4.4.4.6_{2}.8
4.4.4.8.8.8_{4}
4.4.4.8.8.0
4.4.4.12.6.8_{5}

#MMJT_TO_anneal_parms 59 18.427326309 27.037917760 0.370088861 0.455953926 0.000000069 0.292225009 0.438717434 0.081385048 0.439253631 0.402279332 0.103321847 0.229523947 0.299138251 0.132901779 0.408608383 0.419282697 0.192443571 0.173599775 0.172225817 0.055848753 0.369064987 0.539681697 0.008301964 0.299558934 0.461323606 0.026609837 0.344253571 0.440877601 -0.058323271 0.477421523 0.110191993 0.385787857 0.456021587 0.098054853 0.240550129 0.344421953 0.083040777 0.467857235 0.099864772 0.436679489 0.366406070 0.158180725 0.270062038 0.152933227 0.305346026 0.369442124 0.174313972 0.235390628 0.219461325 0.107669148 0.412894600 0.396608622 0.524008571 0.183923288 0.212234129 0.173643878 0.062671207 0.075066453 0.055619622 0.326465465
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 0 4
# 3 35 3
# 3 0 4
# 3 0 5
# 4 26 4
# 4 34 4
# 5 7 5
# 5 35 5
# 5 37 5