Viewer

194_6_100419510 Dupes Run TOTOPOL

Structure Data

Name

194_6_100419510

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

14.344

UC volume (Å³)

10039.376

avg. TD₁₀

670

Lattice Parameters

27.482

15.349

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 21 30 43 62 84 115 148 173 202 242 293 359 422
VS T1	4.8.5_{2}.6_{2}.8.24
CS T2	1 4 10 17 29 44 61 88 113 135 166 204 250 305 357 402
VS T2	4.4.5.6.5.6
CS T3	1 4 10 20 33 46 60 83 113 144 177 210 245 292 352 419
VS T3	4.5.4.8.5.8_{2}
CS T4	1 4 10 19 30 48 73 94 111 132 162 210 272 328 367 396
VS T4	4.4.6.6_{2}.6_{3}.12
CS T5	1 4 9 17 28 41 57 82 110 130 156 196 245 298 345 390
VS T5	4.5_{2}.4.6.4.8_{2}
CS T6	1 4 9 16 26 42 63 83 105 133 162 198 246 295 340 386
VS T6	4.4.4.6_{3}.6_{2}.24

Topological Spheres data

D_i	D_f	D_sf
14.21	13.59	3.94

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100419510_bgbmin.cif
# energy = 0.264796
#FD = 14.34 T-atoms/1000 Angstroms^3

_cell_length_a           27.4818
_cell_length_b           27.4818
_cell_length_c           15.3492
_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 0.41833 0.48153 0.02072
O O_11_1 0.45572 0.45572 0.00000
O O_11_2 0.45380 0.54620 -0.01680
O O_12_1 0.41102 0.48561 0.12458
O O_13_1 0.36220 0.42981 -0.02497
Si Si2 0.35098 0.43552 0.14836
O O_22_1 0.33858 0.43790 0.25000
O O_23_1 0.35697 0.37909 0.12835
O O_24_1 0.30445 0.44548 0.09035
Si Si3 0.39564 0.34736 0.11553
O O_35_1 0.45356 0.37311 0.16877
O O_36_1 0.35300 0.27815 0.13563
Si Si4 0.29002 0.47176 0.00000
O O_44_1 0.24798 0.49597 0.02391
O O_45_1 0.34210 0.51604 -0.06419
O O_46_1 0.25870 0.42291 -0.07069
Si Si5 0.51296 0.37014 0.15996
O O_55_1 0.51728 0.33898 0.25000
O O_55_2 0.56684 0.43316 0.16593
Si Si6 0.38129 0.23959 0.15297
O O_66_1 0.41105 0.25534 0.25000
O O_66_2 0.34107 0.17054 0.14673

_iza_sc_Energy_eV_TO2 = 0.264796

_iza_sc_FrameworkDensity = 14.343569

_iza_sc_avgTD10 = 669.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 41 57 82 110 130 156 196 245 298 345 390 
1 4 11 21 30 43 62 84 115 148 173 202 242 293 359 422 
1 4 10 17 29 44 61 88 113 135 166 204 250 305 357 402 
1 4 10 20 33 46 60 83 113 144 177 210 245 292 352 419 
1 4 10 19 30 48 73 94 111 132 162 210 272 328 367 396 
1 4 9 16 26 42 63 83 105 133 162 198 246 295 340 386

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.6.4.8_{2}
4.8.5_{2}.6_{2}.8.24
4.4.5.6.5.6
4.5.4.8.5.8_{2}
4.4.6.6_{2}.6_{3}.12
4.4.4.6_{3}.6_{2}.24

#MMJT_TO_anneal_parms 59 27.481785436 15.349164320 0.418331621 0.481526310 0.020722321 0.350984072 0.435515253 0.148360069 0.395640217 0.347364919 0.115534173 0.290019954 0.471763234 0.000000222 0.512958863 0.370140361 0.159958709 0.381286218 0.239587748 0.152966143 0.455719807 0.546204949 -0.016801557 0.411023267 0.485608647 0.124579815 0.362199864 0.429811583 -0.024974935 0.338584628 0.437897044 0.356968484 0.379085686 0.128345957 0.304445749 0.445483668 0.090348296 0.453558272 0.373112884 0.168765701 0.353003796 0.278149893 0.135633027 0.495967329 0.023911774 0.342100386 0.516037080 -0.064186060 0.258699410 0.422906199 -0.070687582 0.517283360 0.338977401 0.433159419 0.165926651 0.411050162 0.255342982 0.170537442 0.146726297 0.264796473
# 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 0 4
# 2 0 5
# 3 35 3
# 3 7 4
# 3 7 5
# 4 26 4
# 4 34 4
# 5 26 5
# 5 37 5