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194_5_5786777 Dupes Run TOTOPOL

Structure Data

Name

194_5_5786777

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

24.416

UC volume (Å³)

2866.972

avg. TD₁₀

979

Lattice Parameters

13.403

18.429

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 23 39 62 95 130 166 199 261 331 385 443 515 591
VS T1	6.9.6_{2}.7_{3}.6_{2}.7_{3}
CS T2	1 4 10 22 37 61 85 123 166 208 254 304 372 445 512 586
VS T2	4.6.4.6.6.12_{6}
CS T3	1 4 10 20 39 62 92 122 164 207 254 309 370 438 504 585
VS T3	4.6.4.6_{3}.6_{3}.7
CS T4	1 4 6 18 42 66 90 108 166 243 252 291 376 468 564 558
VS T4	3.7_{2}.3.7_{2}.3.7_{2}
CS T5	1 4 8 22 38 62 92 116 168 206 260 314 374 468 506 620
VS T5	3.7_{2}.7_{2}.7_{2}.7_{2}.7_{2}

Topological Spheres data

D_i	D_f	D_sf
4.21	0.99	0.99

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_5786777_bgbmin.cif
# energy = 0.133090
#FD = 24.42 T-atoms/1000 Angstroms^3

_cell_length_a           13.4028
_cell_length_b           13.4028
_cell_length_c           18.4290
_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 0.46055 0.33231 0.05327
O O_11_1 0.53724 0.46276 0.08192
O O_11_2 0.51917 0.25959 0.08059
O O_12_1 0.33275 0.27684 0.08687
O O_12_2 0.33140 0.45633 0.03457
Si Si2 0.28657 0.36511 0.10079
O O_22_1 0.14753 0.29505 0.10210
O O_25_1 0.33544 0.43202 0.17797
Si Si3 0.00000 0.00000 0.17095
O O_33_1 0.00000 0.00000 0.25000
O O_34_1 0.14143 0.07071 0.17681
Si Si4 0.22688 0.11344 0.25000
O O_45_1 0.31695 0.25321 0.25000
Si Si5 0.38109 0.39747 0.25000
O O_55_1 0.52516 0.47484 0.25000

_iza_sc_Energy_eV_TO2 = 0.133090

_iza_sc_FrameworkDensity = 24.416161

_iza_sc_avgTD10 = 977.914

loop_
_iza_sc_CoordinationSequence
1 4 10 20 39 62 92 122 164 207 254 309 370 438 504 585 
1 4 10 22 37 61 85 123 166 208 254 304 372 445 512 586 
1 4 6 18 42 66 90 108 166 243 252 291 376 468 564 558 
1 4 8 22 38 62 92 116 168 206 260 314 374 468 506 620 
1 4 12 23 39 62 95 130 166 199 261 331 385 443 515 591

loop_
_iza_sc_VertexSymbols
4.6.4.6_{3}.6_{3}.7
4.6.4.6.6.12_{6}
3.7_{2}.3.7_{2}.3.7_{2}
3.7_{2}.7_{2}.7_{2}.7_{2}.7_{2}
6.9.6_{2}.7_{3}.6_{2}.7_{3}

#MMJT_TO_anneal_parms 32 13.402764119 18.428979530 0.460546512 0.332313268 0.053269635 0.286571718 0.365113245 0.100793788 0.170947595 0.113442186 0.381087422 0.397470002 0.462761950 0.081922342 0.259587322 0.080590223 0.332752087 0.276837259 0.086870723 0.331399648 0.456331528 0.034567803 0.295053714 0.102100896 0.335435420 0.432022907 0.177969912 0.070713151 0.176813328 0.316946676 0.253206330 0.474841205 0.133089823
# Graph Descriptor
# 194
# 5
# 0 0 1 7 10 
# 10
# 0 34 0
# 0 37 0
# 0 0 1
# 0 7 1
# 1 35 1
# 1 0 4
# 2 14 2
# 2 0 3
# 3 0 4
# 4 15 4