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194_5_3298717 Dupes Run TOTOPOL

Structure Data

Name

194_5_3298717

Type Code

SSF

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.578

UC volume (Å³)

6144.076

avg. TD₁₀

822

Lattice Parameters

16.791

25.165

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 21 33 53 76 105 134 168 210 261 308 352 417 477
VS T1	5.6.5.6.6.6_{2}
CS T2	1 4 10 19 32 50 75 106 141 176 211 251 300 359 421 482
VS T2	4.6.4.6_{2}.5.6
CS T3	1 4 12 23 34 47 70 104 138 164 192 245 316 375 412 456
VS T3	5_{2}.6.6_{2}.6_{2}.6_{2}.6_{2}
CS T4	1 4 10 21 37 56 76 99 132 175 220 260 301 357 425 488
VS T4	4.6_{2}.4.6_{2}.6.12_{4}

Topological Spheres data

D_i	D_f	D_sf
8.16	5.01	1.67

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_3298717_bgbmin.cif
# energy = 0.007129
#FD = 17.58 T-atoms/1000 Angstroms^3

_cell_length_a           16.7905
_cell_length_b           16.7905
_cell_length_c           25.1651
_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 0.17984 0.17844 0.19056
O O_11_1 0.21803 0.21513 0.25000
O O_11_2 0.10253 0.20506 0.17519
O O_11_3 0.13546 0.06773 0.18844
O O_12_1 0.26318 0.22554 0.14840
Si Si2 0.30205 0.29279 0.09736
O O_23_1 0.32364 0.39502 0.11415
O O_24_1 0.39564 0.29680 0.07784
O O_25_1 0.22619 0.25469 0.05003
Si Si3 0.33649 0.48176 0.07908
O O_33_1 0.42513 0.57487 0.10053
O O_33_2 0.24581 0.49163 0.08427
O O_34_1 0.35237 0.46492 0.01767
Si Si4 0.48763 0.33547 0.04234
O O_44_1 0.56793 0.43207 0.06676
O O_44_2 0.52255 0.26127 0.04184
Si Si5 0.18490 0.18490 0.00000
O O_55_1 0.17205 0.08602 0.01685

_iza_sc_Energy_eV_TO2 = 0.007129

_iza_sc_FrameworkDensity = 17.577897

_iza_sc_avgTD10 = 820.556

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 56 76 99 132 175 220 260 301 357 425 488 
1 4 12 21 33 53 76 105 134 168 210 261 308 352 417 477 
1 4 10 19 32 50 75 106 141 176 211 251 300 359 421 482 
1 4 10 19 32 50 75 106 141 176 211 251 300 359 421 482 
1 4 12 23 34 47 70 104 138 164 192 245 316 375 412 456

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.6.12_{4}
5.6.5.6.6.6_{2}
4.6.4.6_{2}.5.6
4.6.4.6_{2}.5.6
5_{2}.6.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 46 16.790503780 25.165105742 0.179835742 0.178443011 0.190564136 0.302050912 0.292787051 0.097355142 0.336494105 0.481761611 0.079083662 0.487633850 0.335474174 0.042343743 0.184900074 0.218030657 0.215132313 0.205061169 0.175187164 0.067732362 0.188436119 0.263177809 0.225543762 0.148402692 0.323643878 0.395023720 0.114147232 0.395640651 0.296797309 0.077844861 0.226189849 0.254687805 0.050034193 0.574867672 0.100529007 0.491629080 0.084265017 0.352374469 0.464921835 0.017669728 0.432074247 0.066758006 0.261273437 0.041838744 0.086022523 0.016853814 0.007128587
# Graph Descriptor
# 194
# 5
# 0 0 0 0 4 
# 13
# 0 26 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 0 2
# 1 0 3
# 1 0 4
# 2 34 2
# 2 35 2
# 2 7 3
# 3 34 3
# 3 37 3
# 4 22 4