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194_6_110195670 Dupes Run TOTOPOL

Structure Data

Name

194_6_110195670

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

22.230

UC volume (Å³)

6477.816

avg. TD₁₀

1000

Lattice Parameters

15.209

32.339

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 60 87 121 166 220 281 349 416 479 542 612
VS T1	4.6.4.8_{4}.6.6
CS T2	1 4 10 20 34 54 80 112 153 205 266 329 389 448 512 588
VS T2	4.4.5.6.6.6
CS T3	1 4 11 22 36 55 78 110 157 215 277 338 396 451 514 597
VS T3	4.5.5.6.6.8_{2}
CS T4	1 4 11 23 38 57 82 118 166 221 277 334 392 450 523 612
VS T4	4.6_{2}.5.8_{2}.6.8_{3}
CS T5	1 4 10 22 43 73 109 147 182 217 262 322 398 485 574 656
VS T5	4.6.4.8_{2}.6.8
CS T6	1 4 10 22 39 61 90 127 171 217 271 328 387 461 540 625
VS T6	4.6.4.8_{3}.5.8

Topological Spheres data

D_i	D_f	D_sf
7.07	2.63	1.94

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110195670_bgbmin.cif
# energy = 0.215848
#FD = 22.23 T-atoms/1000 Angstroms^3

_cell_length_a           15.2085
_cell_length_b           15.2085
_cell_length_c           32.3389
_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 0.20128 0.20197 0.05082
O O_11_1 0.19599 0.19599 0.00000
O O_11_2 0.09260 0.18521 0.06719
O O_11_3 0.21519 0.10760 0.06723
O O_12_1 0.29498 0.31393 0.07051
Si Si2 0.36414 0.44473 0.07606
O O_22_1 0.48925 0.51075 0.06886
O O_23_1 0.33091 0.49445 0.04043
O O_24_1 0.33779 0.46741 0.12294
Si Si3 0.30231 0.42474 0.00000
O O_33_1 0.36480 0.36480 0.00000
O O_33_2 0.17882 0.35765 -0.00087
O O_35_1 0.33703 0.48403 -0.04411
Si Si4 0.38959 0.42154 0.15466
O O_44_1 0.48265 0.51735 0.18029
O O_45_1 0.44010 0.37700 0.12469
O O_46_1 0.30246 0.32309 0.18282
Si Si5 0.49162 0.33297 0.09473
O O_55_1 0.60941 0.39059 0.10724
O O_55_2 0.43654 0.21827 0.10847
Si Si6 0.20837 0.20901 0.20001
O O_66_1 0.21295 0.21271 0.25000
O O_66_2 0.09676 0.19353 0.18624
O O_66_3 0.22094 0.11047 0.18525

_iza_sc_Energy_eV_TO2 = 0.215848

_iza_sc_FrameworkDensity = 22.229818

_iza_sc_avgTD10 = 999.500

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 60 87 121 166 220 281 349 416 479 542 612 
1 4 11 23 38 57 82 118 166 221 277 334 392 450 523 612 
1 4 11 22 36 55 78 110 157 215 277 338 396 451 514 597 
1 4 10 22 39 61 90 127 171 217 271 328 387 461 540 625 
1 4 10 20 34 54 80 112 153 205 266 329 389 448 512 588 
1 4 10 22 43 73 109 147 182 217 262 322 398 485 574 656

loop_
_iza_sc_VertexSymbols
4.6.4.8_{4}.6.6
4.6_{2}.5.8_{2}.6.8_{3}
4.5.5.6.6.8_{2}
4.6.4.8_{3}.5.8
4.4.5.6.6.6
4.6.4.8_{2}.6.8

#MMJT_TO_anneal_parms 60 15.208474883 32.338853751 0.201282506 0.201973364 0.050818502 0.364137908 0.444733540 0.076061923 0.302306261 0.424740704 0.000000040 0.389587519 0.421539332 0.154655726 0.491617260 0.332974169 0.094732332 0.208365347 0.209012134 0.200006368 0.195994142 0.185206661 0.067191081 0.107596221 0.067229993 0.294984125 0.313925281 0.070506781 0.510749407 0.068864602 0.330911289 0.494452188 0.040431828 0.337787490 0.467410795 0.122935864 0.364798649 0.357645651 -0.000870406 0.337027068 0.484034902 -0.044110035 0.517346210 0.180287176 0.440098862 0.376999131 0.124685857 0.302463275 0.323089174 0.182818254 0.390587014 0.107238124 0.218269576 0.108467474 0.212949419 0.212713972 0.193526858 0.186239415 0.110467999 0.185247134 0.215847581
# 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 0 3
# 2 7 2
# 2 35 2
# 2 7 4
# 3 34 3
# 3 0 4
# 3 0 5
# 4 34 4
# 4 37 4
# 5 26 5
# 5 35 5
# 5 37 5