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194_6_100067806 Dupes Run TOTOPOL

Structure Data

Name

194_6_100067806

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

19.625

UC volume (Å³)

7337.709

avg. TD₁₀

862

Lattice Parameters

24.708

13.879

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 47 72 100 133 177 225 269 318 386 461 525
VS T1	4.6.4.6.4.8_{2}
CS T2	1 4 10 22 39 58 79 107 148 193 236 288 354 425 495 567
VS T2	4.6.4.8_{2}.6.8_{2}
CS T3	1 4 10 20 32 51 77 104 142 190 236 281 334 395 465 547
VS T3	4.4.6.6_{2}.7.8_{2}
CS T4	1 4 10 22 36 53 81 112 143 186 243 306 366 420 487 577
VS T4	4.6.4.7_{3}.7.8
CS T5	1 4 9 18 32 49 71 102 138 175 219 277 344 406 465 536
VS T5	4.4.4.6.8.12
CS T6	1 4 10 21 35 51 76 111 148 188 233 280 336 406 478 547
VS T6	4.4.6.6.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
10.11	8.62	1.34

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100067806_bgbmin.cif
# energy = 0.290331
#FD = 19.62 T-atoms/1000 Angstroms^3

_cell_length_a           24.7079
_cell_length_b           24.7079
_cell_length_c           13.8790
_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 0.40648 0.47193 0.03606
O O_11_1 0.41088 0.41088 0.00000
O O_11_2 0.47347 0.52653 0.08038
O O_12_1 0.34475 0.45868 0.10846
O O_13_1 0.39809 0.49597 -0.06512
Si Si2 0.26760 0.41820 0.13715
O O_22_1 0.25930 0.38991 0.25000
O O_22_2 0.22854 0.45708 0.13277
O O_24_1 0.36762 0.23804 -0.04806
Si Si3 0.52096 0.37060 0.14460
O O_33_1 0.50199 0.38358 0.25000
O O_33_2 0.59683 0.40317 0.13483
O O_35_1 0.48246 0.29811 0.12118
Si Si4 0.29726 0.20382 0.00000
O O_44_1 0.26304 0.13152 -0.03394
O O_46_1 0.27945 0.20284 0.11500
O O_46_2 0.24183 0.27666 0.07419
Si Si5 0.40662 0.26272 0.13862
O O_55_1 0.39737 0.26013 0.25000
O O_55_2 0.37795 0.18897 0.11079
O O_56_1 0.36892 0.30287 0.10241
Si Si6 0.29447 0.26949 0.13646
O O_66_1 0.28831 0.27942 0.25000

_iza_sc_Energy_eV_TO2 = 0.290331

_iza_sc_FrameworkDensity = 19.624596

_iza_sc_avgTD10 = 860.833

loop_
_iza_sc_CoordinationSequence
1 4 10 22 36 53 81 112 143 186 243 306 366 420 487 577 
1 4 10 22 39 58 79 107 148 193 236 288 354 425 495 567 
1 4 9 18 32 49 71 102 138 175 219 277 344 406 465 536 
1 4 10 21 35 51 76 111 148 188 233 280 336 406 478 547 
1 4 9 17 29 47 72 100 133 177 225 269 318 386 461 525 
1 4 10 20 32 51 77 104 142 190 236 281 334 395 465 547

loop_
_iza_sc_VertexSymbols
4.6.4.7_{3}.7.8
4.6.4.8_{2}.6.8_{2}
4.4.4.6.8.12
4.4.6.6.6.8_{2}
4.6.4.6.4.8_{2}
4.4.6.6_{2}.7.8_{2}

#MMJT_TO_anneal_parms 60 24.707896997 13.879044750 0.406476672 0.471929310 0.036059504 0.267599546 0.418199667 0.137151101 0.520958435 0.370600137 0.144598813 0.297262645 0.203820930 0.000000060 0.406622511 0.262720811 0.138620698 0.294465454 0.269488781 0.136457376 0.410884629 0.526534308 0.080380076 0.344747652 0.458680613 0.108457130 0.398090950 0.495969623 -0.065120767 0.259295809 0.389913023 0.457078076 0.132769528 0.367616410 0.238042642 -0.048059208 0.501994456 0.383583160 0.403172389 0.134829207 0.482457911 0.298110979 0.121178914 0.131522108 -0.033938198 0.279445888 0.202836962 0.114999050 0.241825621 0.276656395 0.074187845 0.397365201 0.260127053 0.188974502 0.110787929 0.368922075 0.302865467 0.102406157 0.288307668 0.279419613 0.290331247
# 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 35 1
# 1 7 3
# 2 26 2
# 2 34 2
# 2 0 4
# 3 37 3
# 3 0 5
# 3 7 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5