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194_5_5274936 Dupes Run TOTOPOL

Structure Data

Name

194_5_5274936

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

17.337

UC volume (Å³)

5537.426

avg. TD₁₀

786

Lattice Parameters

17.496

20.888

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440
VS T1	4.6.4.6.6.12
CS T2	1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464
VS T2	4.6.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
8.49	7.20	1.87

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_5274936_bgbmin.cif
# energy = 0.017289
#FD = 17.34 T-atoms/1000 Angstroms^3

_cell_length_a           17.4961
_cell_length_b           17.4961
_cell_length_c           20.8879
_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 0.33064 0.48787 0.00051
O O_11_1 0.42894 0.57106 0.01119
O O_11_2 0.26148 0.52297 -0.00950
O O_12_1 0.30255 0.42434 0.06241
O O_13_1 0.33030 0.43332 -0.06198
Si Si2 0.27162 0.36881 0.12811
O O_22_1 0.16910 0.33821 0.14224
O O_23_1 0.28325 0.28240 0.12164
O O_24_1 0.33266 0.42944 0.18654
Si Si3 0.37337 0.27692 0.12290
O O_33_1 0.34952 0.17476 0.12043
O O_35_1 0.42689 0.32329 0.18704
Si Si4 0.33311 0.48294 0.25000
O O_44_1 0.42072 0.57928 0.25000
O O_44_2 0.24730 0.49461 0.25000
Si Si5 0.48416 0.33163 0.25000
O O_55_1 0.57319 0.42681 0.25000
O O_55_2 0.51013 0.25506 0.25000

_iza_sc_Energy_eV_TO2 = 0.017289

_iza_sc_FrameworkDensity = 17.336658

_iza_sc_avgTD10 = 785.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464 
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.12
4.6.4.6.6.12
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 42 17.496067569 20.887878446 0.330641278 0.487871660 0.000508542 0.271619031 0.368805056 0.128114919 0.373365102 0.276918103 0.122898533 0.333107552 0.482936151 0.484164238 0.331633764 0.571057738 0.011192672 0.522965989 -0.009498073 0.302550752 0.424335341 0.062411065 0.330298417 0.433323414 -0.061977415 0.338206281 0.142237826 0.283253041 0.282403983 0.121642616 0.332661509 0.429443275 0.186535690 0.174758124 0.120425229 0.426892411 0.323294390 0.187041369 0.579278584 0.494609640 0.426809958 0.255063279 0.017288905
# Graph Descriptor
# 194
# 5
# 0 0 0 10 10 
# 13
# 0 34 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 37 2
# 2 0 4
# 3 15 3
# 3 16 3
# 4 15 4
# 4 18 4