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194_6_256843635 Dupes Run TOTOPOL

Structure Data

Name

194_6_256843635

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

24.433

UC volume (Å³)

4911.405

avg. TD₁₀

1051

Lattice Parameters

17.319

18.907

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 18 31 57 96 141 190 244 309 385 462 536 623
VS T1	4.4.4.6.4.8
CS T2	1 4 10 20 40 68 106 152 196 248 310 388 481 570 651 732
VS T2	4.6.4.6.5.10_{4}
CS T3	1 4 10 21 40 68 101 141 188 244 310 375 448 545 654 748
VS T3	4.5.4.8_{2}.8.12
CS T4	1 4 11 25 46 74 108 149 199 260 319 384 467 552 648 747
VS T4	4.8_{2}.5.8.6.8
CS T5	1 4 8 15 28 49 81 120 166 221 281 355 434 496 579 699
VS T5	4.4.4.8.4.8
CS T6	1 4 8 16 32 62 104 146 194 254 320 401 485 564 663 781
VS T6	3.10_{8}.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
5.88	1.02	1.02

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_256843635_bgbmin.cif
# energy = 0.102351
#FD = 24.43 T-atoms/1000 Angstroms^3

_cell_length_a           17.3190
_cell_length_b           17.3190
_cell_length_c           18.9073
_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 0.28520 0.39030 0.03202
O O_11_1 0.32538 0.32538 0.00000
O O_11_2 0.17851 0.35701 0.01311
O O_12_1 0.29665 0.40077 0.11774
O O_15_1 0.49410 0.34658 -0.00748
Si Si2 0.38475 0.43472 0.16745
O O_22_1 0.35923 0.43656 0.25000
O O_22_2 0.46687 0.53313 0.14423
O O_23_1 0.41174 0.35959 0.15610
Si Si3 0.35094 0.25498 0.16702
O O_33_1 0.33631 0.24175 0.25000
O O_33_2 0.39419 0.19710 0.13771
O O_34_1 0.25688 0.21945 0.13025
Si Si4 0.16030 0.16237 0.16455
O O_44_1 0.16347 0.17100 0.25000
O O_44_2 0.10018 0.20036 0.13258
O O_44_3 0.11808 0.05904 0.14241
Si Si5 0.55311 0.44689 0.02341
O O_55_1 0.50000 0.50000 0.00000
O O_56_1 0.56895 0.43105 0.10729
Si Si6 0.60942 0.39058 0.16896
O O_66_1 0.56779 0.28390 0.15912
O O_66_2 0.58944 0.41056 0.25000

_iza_sc_Energy_eV_TO2 = 0.102351

_iza_sc_FrameworkDensity = 24.432849

_iza_sc_avgTD10 = 1049.600

loop_
_iza_sc_CoordinationSequence
1 4 11 25 46 74 108 149 199 260 319 384 467 552 648 747 
1 4 10 21 40 68 101 141 188 244 310 375 448 545 654 748 
1 4 8 15 28 49 81 120 166 221 281 355 434 496 579 699 
1 4 8 12 18 31 57 96 141 190 244 309 385 462 536 623 
1 4 10 20 40 68 106 152 196 248 310 388 481 570 651 732 
1 4 8 16 32 62 104 146 194 254 320 401 485 564 663 781

loop_
_iza_sc_VertexSymbols
4.8_{2}.5.8.6.8
4.5.4.8_{2}.8.12
4.4.4.8.4.8
4.4.4.6.4.8
4.6.4.6.5.10_{4}
3.10_{8}.4.6.4.6

#MMJT_TO_anneal_parms 52 17.319022937 18.907309403 0.285204833 0.390299555 0.032019955 0.384754481 0.434722258 0.167451436 0.350939799 0.254982434 0.167024825 0.160301992 0.162365945 0.164553743 0.446893459 0.023407725 0.390584786 0.168957147 0.325380390 0.357012545 0.013108000 0.296645089 0.400766772 0.117744475 0.494098745 0.346575564 -0.007479791 0.359231264 0.436559040 0.533130106 0.144229286 0.411743532 0.359587492 0.156098449 0.336305816 0.241748540 0.197095637 0.137706491 0.256876944 0.219449971 0.130254537 0.163466349 0.170997770 0.200363096 0.132582484 0.059038294 0.142408090 0.431052703 0.107289008 0.283895854 0.159117040 0.410562092 0.102351200
# Graph Descriptor
# 194
# 6
# 0 0 0 0 14 14 
# 17
# 0 7 0
# 0 35 0
# 0 0 1
# 0 7 4
# 1 26 1
# 1 34 1
# 1 0 2
# 2 26 2
# 2 37 2
# 2 0 3
# 3 26 3
# 3 35 3
# 3 37 3
# 4 7 4
# 4 0 5
# 5 2 5
# 5 15 5