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194_4_107058 Dupes Run TOTOPOL

Structure Data

Name

194_4_107058

Type Code

MAR

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

17.655

UC volume (Å³)

4078.046

avg. TD₁₀

809

Lattice Parameters

12.319

31.030

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 53 76 102 132 166 205 249 297 349 404 462
VS T1	4.6.4.6.6.6
CS T2	1 4 10 20 34 52 74 102 136 172 208 248 298 356 414 470
VS T2	4.4.6.6.6.6
CS T3	1 4 10 20 34 54 78 104 134 168 208 252 298 348 404 468
VS T3	4.6.4.6.6.6
CS T4	1 4 10 20 34 53 76 102 132 167 209 255 301 349 404 468
VS T4	4.4.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
6.14	2.51	2.24

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_194_4_107058_bgbmin.cif
# energy = 0.017002
#FD = 17.66 T-atoms/1000 Angstroms^3

_cell_length_a           12.3189
_cell_length_b           12.3189
_cell_length_c           31.0297
_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 0.33876 0.41870 0.08011
O O_11_1 0.43604 0.56396 0.06814
O O_11_2 0.19871 0.39742 0.08443
O O_12_1 0.37865 0.38511 0.12537
O O_13_1 0.34142 0.32826 0.04251
Si Si2 0.41845 0.33754 0.16759
O O_22_1 0.56332 0.43668 0.17951
O O_22_2 0.40291 0.20146 0.15790
O O_24_1 0.32842 0.32687 0.20741
Si Si3 0.25907 0.25907 0.00000
O O_33_1 0.24374 0.12187 -0.00477
Si Si4 0.33264 0.40513 0.25000
O O_44_1 0.46044 0.53956 0.25000
O O_44_2 0.21346 0.42692 0.25000

_iza_sc_Energy_eV_TO2 = 0.017002

_iza_sc_FrameworkDensity = 17.655486

_iza_sc_avgTD10 = 808.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 53 76 102 132 167 209 255 301 349 404 468 
1 4 10 20 34 53 76 102 132 166 205 249 297 349 404 462 
1 4 10 20 34 52 74 102 136 172 208 248 298 356 414 470 
1 4 10 20 34 54 78 104 134 168 208 252 298 348 404 468

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.6.4.6.6.6
4.4.6.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 32 12.318916955 31.029668324 0.338760821 0.418704018 0.080108304 0.418454247 0.337536560 0.167589626 0.259070277 0.332638255 0.405128547 0.563957523 0.068135277 0.397423836 0.084425316 0.378650098 0.385107436 0.125368004 0.341424461 0.328263231 0.042512655 0.436679277 0.179508115 0.201455711 0.157900943 0.328419330 0.326872568 0.207414187 0.121870786 -0.004774395 0.539562677 0.426924317 0.017002226
# Graph Descriptor
# 194
# 4
# 0 0 4 10 
# 10
# 0 34 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 37 1
# 1 0 3
# 2 22 2
# 3 15 3
# 3 16 3