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194_6_100373379 Dupes Run TOTOPOL

Structure Data

Name

194_6_100373379

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

16.773

UC volume (Å³)

8585.073

avg. TD₁₀

639

Lattice Parameters

25.988

14.678

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 39 53 77 104 141 179 201 238 289 339 400
VS T1	4.5.4.8.4.8
CS T2	1 4 8 14 22 37 57 77 102 136 176 213 256 309 361 411
VS T2	4.4_{2}.4.12.4.12
CS T3	1 4 9 13 25 39 52 78 103 137 166 211 258 297 351 403
VS T3	4.5.4.5.4_{2}.5
CS T4	1 4 10 16 24 40 56 74 104 138 173 211 245 279 330 403
VS T4	4.5.4.12_{2}.5_{2}.8
CS T5	1 4 9 15 24 39 57 78 104 135 171 211 259 306 347 400
VS T5	4.5_{2}.4_{2}.8.5.12
CS T6	1 4 10 17 25 39 56 78 107 135 167 208 248 284 339 401
VS T6	4.5.4.8.5_{2}.8

Topological Spheres data

D_i	D_f	D_sf
9.49	7.96	3.06

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100373379_bgbmin.cif
# energy = 0.273797
#FD = 16.77 T-atoms/1000 Angstroms^3

_cell_length_a           25.9882
_cell_length_b           25.9882
_cell_length_c           14.6778
_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 0.40928 0.48138 0.01187
O O_11_1 0.45005 0.45005 0.00000
O O_11_2 0.45238 0.54762 0.05653
O O_12_1 0.35579 0.43450 0.07730
O O_13_1 0.37706 0.48819 -0.08211
Si Si2 0.35963 0.39464 0.15934
O O_22_1 0.35506 0.42536 0.25000
O O_23_1 0.41752 0.39255 0.15724
O O_24_1 0.31456 0.32490 0.16190
Si Si3 0.42880 0.33762 0.14298
O O_33_1 0.43732 0.31819 0.25000
O O_35_1 0.28332 0.38055 -0.07288
Si Si4 0.26267 0.28700 0.10129
O O_44_1 0.28898 0.28898 0.00000
O O_45_1 0.23600 0.33028 0.10201
O O_46_1 0.21951 0.21698 0.14559
Si Si5 0.22620 0.34245 0.00000
O O_55_1 0.18743 0.37486 0.00020
O O_56_1 0.18673 0.27509 -0.03682
Si Si6 0.20913 0.16238 0.07581
O O_66_1 0.16232 0.16232 0.00000
O O_66_2 0.18846 0.09423 0.11709

_iza_sc_Energy_eV_TO2 = 0.273797

_iza_sc_FrameworkDensity = 16.773300

_iza_sc_avgTD10 = 638.167

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 39 53 77 104 141 179 201 238 289 339 400 
1 4 10 16 24 40 56 74 104 138 173 211 245 279 330 403 
1 4 10 17 25 39 56 78 107 135 167 208 248 284 339 401 
1 4 9 13 25 39 52 78 103 137 166 211 258 297 351 403 
1 4 9 15 24 39 57 78 104 135 171 211 259 306 347 400 
1 4 8 14 22 37 57 77 102 136 176 213 256 309 361 411

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.8
4.5.4.12_{2}.5_{2}.8
4.5.4.8.5_{2}.8
4.5.4.5.4_{2}.5
4.5_{2}.4_{2}.8.5.12
4.4_{2}.4.12.4.12

#MMJT_TO_anneal_parms 57 25.988200974 14.677798339 0.409280565 0.481380051 0.011865312 0.359630204 0.394639022 0.159341246 0.428797142 0.337624038 0.142975734 0.262670129 0.286996996 0.101292681 0.226203894 0.342446730 0.000001007 0.209125545 0.162382808 0.075809576 0.450049667 0.547624478 0.056528431 0.355789486 0.434495986 0.077298055 0.377062178 0.488193799 -0.082106598 0.355055279 0.425363419 0.417524018 0.392551954 0.157241730 0.314558403 0.324895971 0.161902660 0.437322520 0.318191611 0.283324499 0.380553132 -0.072884396 0.288976274 0.235998405 0.330277357 0.102012463 0.219513568 0.216983039 0.145590827 0.374858470 0.000195740 0.186732526 0.275094835 -0.036817530 0.162323944 0.094228424 0.117085783 0.273796841
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 7 4
# 3 7 3
# 3 0 4
# 3 0 5
# 4 35 4
# 4 7 5
# 5 7 5
# 5 37 5