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194_6_100827531 Dupes Run TOTOPOL

Structure Data

Name

194_6_100827531

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

23.089

UC volume (Å³)

6236.721

avg. TD₁₀

993

Lattice Parameters

23.456

13.090

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 41 65 96 137 182 223 263 315 387 471 555 637
VS T1	4.6_{2}.4.8.8.8
CS T2	1 4 9 18 35 59 84 110 144 193 259 334 404 460 508 571
VS T2	4.4.4.6_{2}.6.8
CS T3	1 4 9 18 36 67 108 148 180 213 262 330 406 478 546 620
VS T3	4.4.4.8.6.8
CS T4	1 4 10 20 35 56 83 118 159 205 263 332 402 467 535 616
VS T4	4.6_{2}.4.8.6.8_{2}
CS T5	1 4 11 24 41 61 85 117 163 221 278 327 379 447 538 644
VS T5	4.6.6.8.6.8_{2}
CS T6	1 4 9 17 31 55 89 127 166 212 273 350 435 513 569 605
VS T6	4.4.4.8.6.6

Topological Spheres data

D_i	D_f	D_sf
7.47	1.52	1.32

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100827531_bgbmin.cif
# energy = 0.268635
#FD = 23.09 T-atoms/1000 Angstroms^3

_cell_length_a           23.4555
_cell_length_b           23.4555
_cell_length_c           13.0899
_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 0.47789 0.40082 0.03641
O O_11_1 0.44348 0.44348 0.00000
O O_11_2 0.54645 0.45355 0.09457
O O_12_1 0.42093 0.34675 0.11454
O O_13_1 0.36340 0.49769 0.05435
Si Si2 0.33904 0.31541 0.12849
O O_22_1 0.32153 0.29529 0.25000
O O_24_1 0.31595 0.37337 0.09837
O O_25_1 0.24868 0.30152 -0.05526
Si Si3 0.33721 0.53836 0.12723
O O_33_1 0.34609 0.52891 0.25000
O O_33_2 0.38429 0.61571 0.10228
O O_33_3 0.26054 0.52108 0.10467
Si Si4 0.24645 0.37327 0.13752
O O_44_1 0.25863 0.40342 0.25000
O O_44_2 0.19700 0.39400 0.07198
O O_45_1 0.20525 0.30037 0.14348
Si Si5 0.19285 0.26324 0.03780
O O_55_1 0.12750 0.25500 -0.01015
O O_56_1 0.17577 0.19407 0.08814
Si Si6 0.12315 0.12556 0.13061
O O_66_1 0.12229 0.13341 0.25000
O O_66_2 0.05117 0.10235 0.08473
O O_66_3 0.14412 0.07206 0.10729

_iza_sc_Energy_eV_TO2 = 0.268635

_iza_sc_FrameworkDensity = 23.089062

_iza_sc_avgTD10 = 991.667

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 65 96 137 182 223 263 315 387 471 555 637 
1 4 11 24 41 61 85 117 163 221 278 327 379 447 538 644 
1 4 9 18 36 67 108 148 180 213 262 330 406 478 546 620 
1 4 9 18 35 59 84 110 144 193 259 334 404 460 508 571 
1 4 10 20 35 56 83 118 159 205 263 332 402 467 535 616 
1 4 9 17 31 55 89 127 166 212 273 350 435 513 569 605

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.8.8
4.6.6.8.6.8_{2}
4.4.4.8.6.8
4.4.4.6_{2}.6.8
4.6_{2}.4.8.6.8_{2}
4.4.4.8.6.6

#MMJT_TO_anneal_parms 61 23.455460797 13.089939154 0.477894699 0.400823505 0.036407660 0.339038334 0.315409130 0.128487588 0.337214643 0.538357795 0.127233893 0.246447280 0.373266249 0.137518925 0.192851396 0.263244039 0.037801764 0.123148118 0.125559738 0.130612326 0.443475318 0.453547344 0.094566899 0.420931070 0.346753480 0.114539483 0.363404877 0.497688905 0.054348202 0.321534722 0.295287796 0.315953837 0.373366545 0.098365902 0.248682965 0.301521802 -0.055262454 0.346086343 0.528905766 0.615707672 0.102275145 0.521082006 0.104666194 0.258630493 0.403415131 0.393995385 0.071983013 0.205251176 0.300366742 0.143481675 0.255004497 -0.010154158 0.175768057 0.194071690 0.088139818 0.122286169 0.133406421 0.102345988 0.084727715 0.072058008 0.107288108 0.268634611
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 26 2
# 2 34 2
# 2 35 2
# 3 26 3
# 3 35 3
# 3 0 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5