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194_6_11622049 Dupes Run TOTOPOL

Structure Data

Name

194_6_11622049

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

4.821

UC volume (Å³)

29872.117

avg. TD₁₀

304

Lattice Parameters

59.792

9.648

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 17 24 31 38 48 58 64 71 85 101 111 119
VS T1	4.4.4.8.4.16
CS T2	1 4 7 10 15 20 26 36 48 59 68 76 85 97 111 123
VS T2	4.4.4.4.4.16
CS T3	1 4 9 15 20 25 31 37 45 56 67 76 85 96 107 117
VS T3	4.6.4.6.4.8
CS T4	1 4 8 13 20 26 30 37 46 53 62 76 89 97 106 119
VS T4	4.4.4.6.4.8
CS T5	1 4 8 11 13 17 25 37 51 63 71 78 88 99 109 123
VS T5	4.4.4.6.4.16
CS T6	1 4 8 13 19 25 32 40 47 53 63 77 87 95 109 124
VS T6	4.4.4.8.4.16

Topological Spheres data

D_i	D_f	D_sf
52.94	52.84	3.35

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_11622049_bgbmin.cif
# energy = 0.024219
#FD = 4.82 T-atoms/1000 Angstroms^3

_cell_length_a           59.7922
_cell_length_b           59.7922
_cell_length_c           9.6482
_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 0.46080 0.48515 0.09184
O O_11_1 0.46460 0.46460 0.00000
O O_11_2 0.45247 0.47466 0.25000
O O_11_3 0.48751 0.51249 0.09461
O O_12_1 0.48889 0.43848 -0.01848
Si Si2 0.50841 0.43762 0.09554
O O_22_1 0.49567 0.43183 0.25000
O O_22_2 0.53486 0.46514 0.09638
O O_23_1 0.51474 0.41519 0.05169
Si Si3 0.53711 0.40888 0.09587
O O_33_1 0.53116 0.39678 0.25000
O O_33_2 0.56482 0.43518 0.09405
O O_34_1 0.38796 0.53761 0.00894
Si Si4 0.38593 0.56008 0.09171
O O_44_1 0.37722 0.55066 0.25000
O O_44_2 0.41393 0.58607 0.09244
O O_45_1 0.36463 0.56616 0.01808
Si Si5 0.35918 0.58718 0.09664
O O_55_1 0.34838 0.57644 0.25000
O O_55_2 0.38603 0.61397 0.10898
O O_56_1 0.33838 0.59289 0.01832
Si Si6 0.33306 0.61541 0.08215
O O_66_1 0.33215 0.61369 0.25000
O O_66_2 0.35629 0.64371 0.03529
O O_66_3 0.30565 0.61130 0.02523

_iza_sc_Energy_eV_TO2 = 0.024219

_iza_sc_FrameworkDensity = 4.820565

_iza_sc_avgTD10 = 302.500

loop_
_iza_sc_CoordinationSequence
1 4 9 15 20 25 31 37 45 56 67 76 85 96 107 117 
1 4 8 13 20 26 30 37 46 53 62 76 89 97 106 119 
1 4 8 13 19 25 32 40 47 53 63 77 87 95 109 124 
1 4 8 12 17 24 31 38 48 58 64 71 85 101 111 119 
1 4 7 10 15 20 26 36 48 59 68 76 85 97 111 123 
1 4 8 11 13 17 25 37 51 63 71 78 88 99 109 123

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.8
4.4.4.6.4.8
4.4.4.8.4.16
4.4.4.8.4.16
4.4.4.4.4.16
4.4.4.6.4.16

#MMJT_TO_anneal_parms 62 59.792170544 9.648177244 0.460803001 0.485151781 0.091843049 0.508414396 0.437620811 0.095539509 0.537114124 0.408876596 0.095873051 0.385927838 0.560084974 0.091708599 0.359177307 0.587180475 0.096640574 0.333055199 0.615414162 0.082145086 0.464604268 0.452472967 0.474661043 0.512492091 0.094606984 0.488887342 0.438480012 -0.018481040 0.495668726 0.431826075 0.465136778 0.096382949 0.514739443 0.415187359 0.051690022 0.531164741 0.396782979 0.435177984 0.094053732 0.387962219 0.537608446 0.008938762 0.377224104 0.550657104 0.586067081 0.092438770 0.364634401 0.566158318 0.018084519 0.348383637 0.576444455 0.613973762 0.108977000 0.338381510 0.592888260 0.018322376 0.332149634 0.613686415 0.643710824 0.035292765 0.611297263 0.025232395 0.024218641
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 19
# 0 7 0
# 0 26 0
# 0 34 0
# 0 7 1
# 1 26 1
# 1 34 1
# 1 0 2
# 2 26 2
# 2 34 2
# 2 7 3
# 3 26 3
# 3 34 3
# 3 0 4
# 4 26 4
# 4 34 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5