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194_6_100689605 Dupes Run TOTOPOL

Structure Data

Name

194_6_100689605

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

22.409

UC volume (Å³)

6426.063

avg. TD₁₀

822

Lattice Parameters

25.812

11.137

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 80 119 157 196 248 317 392 464 541 632
VS T1	4.5_{2}.4.8.8.8
CS T2	1 4 10 18 29 47 72 101 139 183 226 278 345 424 497 571
VS T2	4.5.4.8_{2}.5.8_{2}
CS T3	1 4 9 18 34 59 90 124 164 213 271 337 412 494 576 656
VS T3	4.4.4.12_{5}.6.8_{2}
CS T4	1 4 9 17 29 45 63 86 117 154 197 244 301 371 441 518
VS T4	4.4.4.6_{2}.6_{2}.8
CS T5	1 4 9 17 30 47 68 92 127 175 218 257 318 395 467 544
VS T5	4.4.4.6_{2}.6_{2}.8
CS T6	1 4 9 16 25 39 60 85 112 144 188 240 289 343 419 511
VS T6	4.4.4.8.8_{2}.12_{2}

Topological Spheres data

D_i	D_f	D_sf
6.04	5.51	1.54

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100689605_bgbmin.cif
# energy = 0.294224
#FD = 22.41 T-atoms/1000 Angstroms^3

_cell_length_a           25.8122
_cell_length_b           25.8122
_cell_length_c           11.1369
_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 0.48411 0.40643 0.02033
O O_11_1 0.44662 0.44662 0.00000
O O_11_2 0.54839 0.45161 0.06862
O O_12_1 0.45858 0.36462 0.13072
O O_13_1 0.36154 0.49470 0.07707
Si Si2 0.39064 0.32343 0.12789
O O_22_1 0.37320 0.28330 0.25000
O O_24_1 0.36596 0.36931 0.13371
O O_24_2 0.37233 0.28667 -0.00018
Si Si3 0.33594 0.54379 0.10555
O O_33_1 0.33649 0.54837 0.25000
O O_33_2 0.38850 0.61150 0.06030
O O_33_3 0.26423 0.52846 0.06646
Si Si4 0.29876 0.34639 0.12596
O O_44_1 0.27897 0.36637 0.25000
O O_45_1 0.27515 0.27616 0.12438
Si Si5 0.25146 0.20579 0.12508
O O_55_1 0.27042 0.18615 0.25000
O O_56_1 0.18251 0.17532 0.12437
O O_56_2 0.18420 0.26615 0.00106
Si Si6 0.16158 0.22335 0.12218
O O_66_1 0.17962 0.25931 0.25000
O O_66_2 0.09114 0.18228 0.11567

_iza_sc_Energy_eV_TO2 = 0.294224

_iza_sc_FrameworkDensity = 22.408779

_iza_sc_avgTD10 = 821.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 80 119 157 196 248 317 392 464 541 632 
1 4 10 18 29 47 72 101 139 183 226 278 345 424 497 571 
1 4 9 18 34 59 90 124 164 213 271 337 412 494 576 656 
1 4 9 17 30 47 68 92 127 175 218 257 318 395 467 544 
1 4 9 17 29 45 63 86 117 154 197 244 301 371 441 518 
1 4 9 16 25 39 60 85 112 144 188 240 289 343 419 511

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.8.8.8
4.5.4.8_{2}.5.8_{2}
4.4.4.12_{5}.6.8_{2}
4.4.4.6_{2}.6_{2}.8
4.4.4.6_{2}.6_{2}.8
4.4.4.8.8_{2}.12_{2}

#MMJT_TO_anneal_parms 60 25.812233852 11.136852740 0.484113100 0.406434538 0.020330033 0.390641948 0.323433805 0.127885184 0.335942414 0.543792407 0.105547480 0.298761902 0.346386876 0.125961081 0.251455487 0.205794548 0.125076701 0.161582986 0.223351277 0.122177772 0.446624282 0.451613468 0.068624255 0.458580005 0.364623915 0.130724579 0.361540112 0.494703844 0.077068153 0.373195967 0.283300500 0.365961949 0.369313191 0.133708775 0.372327821 0.286669247 -0.000180159 0.336487152 0.548374001 0.611498199 0.060303319 0.528458952 0.066464522 0.278969669 0.366372164 0.275147234 0.276159449 0.124376167 0.270415833 0.186154713 0.182513659 0.175322848 0.124367657 0.184201353 0.266148557 0.001057293 0.179622220 0.259309566 0.182281607 0.115671847 0.294224000
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 3
# 2 26 2
# 2 34 2
# 2 35 2
# 3 26 3
# 3 0 4
# 4 26 4
# 4 0 5
# 4 7 5
# 5 26 5
# 5 35 5