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194_6_100506417 Dupes Run TOTOPOL

Structure Data

Name

194_6_100506417

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

13.763

UC volume (Å³)

10462.496

avg. TD₁₀

547

Lattice Parameters

27.101

16.449

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 21 32 45 63 88 113 138 173 212 240 265 309
VS T1	4.4.4.6_{2}.4.8
CS T2	1 4 9 16 25 39 58 74 88 112 150 191 223 254 297 349
VS T2	4.4.4.6.12_{2}.18
CS T3	1 4 8 14 23 31 41 62 92 124 152 172 192 225 273 324
VS T3	4.4.4.8.4.12_{3}
CS T4	1 4 7 12 22 32 44 62 83 109 138 169 205 242 281 328
VS T4	4.4.4.4.4.6
CS T5	1 4 9 14 19 31 47 62 86 117 147 175 199 230 276 331
VS T5	4.6.4.8.4.12_{2}
CS T6	1 4 9 16 26 40 55 71 92 116 143 178 222 272 323 371
VS T6	4.4.4.12_{3}.6.12_{2}

Topological Spheres data

D_i	D_f	D_sf
10.86	8.77	4.30

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100506417_bgbmin.cif
# energy = 0.285994
#FD = 13.76 T-atoms/1000 Angstroms^3

_cell_length_a           27.1005
_cell_length_b           27.1005
_cell_length_c           16.4494
_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 0.47838 0.40955 0.01121
O O_11_1 0.44385 0.44385 0.00000
O O_11_2 0.54514 0.45486 0.02189
O O_12_1 0.45636 0.37059 0.09731
O O_13_1 0.47127 0.37308 -0.07325
Si Si2 0.39566 0.33763 0.14953
O O_22_1 0.40228 0.32673 0.25000
O O_23_1 0.36682 0.37701 0.14242
O O_24_1 0.35626 0.28030 0.09430
Si Si3 0.33280 0.40896 0.11465
O O_34_1 0.29267 0.38105 0.04878
O O_35_1 0.28160 0.39468 0.17250
Si Si4 0.26465 0.33083 0.00000
O O_44_1 0.29258 0.29258 0.00000
O O_46_1 0.19680 0.29412 -0.00810
Si Si5 0.21950 0.33126 0.16195
O O_55_1 0.20002 0.30780 0.25000
O O_55_2 0.17108 0.34217 0.12191
O O_56_1 0.21792 0.27364 0.12166
Si Si6 0.17607 0.23882 0.04429
O O_66_1 0.19329 0.19329 0.00000
O O_66_2 0.10684 0.21367 0.06200

_iza_sc_Energy_eV_TO2 = 0.285994

_iza_sc_FrameworkDensity = 13.763494

_iza_sc_avgTD10 = 546.333

loop_
_iza_sc_CoordinationSequence
1 4 8 14 23 31 41 62 92 124 152 172 192 225 273 324 
1 4 9 14 19 31 47 62 86 117 147 175 199 230 276 331 
1 4 8 13 21 32 45 63 88 113 138 173 212 240 265 309 
1 4 7 12 22 32 44 62 83 109 138 169 205 242 281 328 
1 4 9 16 25 39 58 74 88 112 150 191 223 254 297 349 
1 4 9 16 26 40 55 71 92 116 143 178 222 272 323 371

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.12_{3}
4.6.4.8.4.12_{2}
4.4.4.6_{2}.4.8
4.4.4.4.4.6
4.4.4.6.12_{2}.18
4.4.4.12_{3}.6.12_{2}

#MMJT_TO_anneal_parms 57 27.100466921 16.449383069 0.478382004 0.409547377 0.011214661 0.395664168 0.337630541 0.149529101 0.332796463 0.408963134 0.114648184 0.264645393 0.330829372 0.000000099 0.219498700 0.331264274 0.161947672 0.176071788 0.238823942 0.044290456 0.443850544 0.454863477 0.021887846 0.456362737 0.370589153 0.097313273 0.471274004 0.373077692 -0.073248744 0.402284269 0.326726410 0.366822407 0.377006098 0.142419750 0.356257262 0.280295600 0.094302088 0.292674262 0.381052279 0.048776023 0.281600448 0.394677250 0.172504663 0.292579146 0.196802575 0.294124782 -0.008095713 0.200024172 0.307798609 0.342169941 0.121913953 0.217924699 0.273643498 0.121656855 0.193294693 0.213674060 0.062003463 0.285993998
# 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 7 3
# 2 0 3
# 2 0 4
# 3 7 3
# 3 0 5
# 4 26 4
# 4 35 4
# 4 0 5
# 5 7 5
# 5 35 5