Viewer

194_6_103444313 Dupes Run TOTOPOL

Structure Data

Name

194_6_103444313

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

16.681

UC volume (Å³)

8632.592

avg. TD₁₀

714

Lattice Parameters

23.774

17.636

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 19 29 47 67 91 121 153 188 227 271 317 367 426
VS T1	4.5.5.8.5.12_{2}
CS T2	1 4 8 14 26 44 62 91 121 144 181 222 272 326 368 410
VS T2	3.8.4.5.4.5

Topological Spheres data

D_i	D_f	D_sf
9.69	7.25	2.43

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103444313_bgbmin.cif
# energy = 0.128135
#FD = 16.68 T-atoms/1000 Angstroms^3

_cell_length_a           23.7745
_cell_length_b           23.7745
_cell_length_c           17.6355
_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 0.40255 0.47196 0.00000
O O_11_1 0.40525 0.40525 0.00000
O O_11_2 0.46704 0.53296 0.03679
O O_12_1 0.33611 0.46527 0.03131
O O_13_1 0.40032 0.48078 -0.09339
Si Si2 0.26492 0.40452 0.04457
O O_22_1 0.20688 0.41376 0.00842
O O_24_1 0.25759 0.39649 0.13069
O O_25_1 0.26099 0.33807 0.01993
Si Si3 0.42542 0.37488 0.16219
O O_33_1 0.45471 0.39487 0.25000
O O_34_1 0.37626 0.40338 0.14476
O O_36_1 0.38093 0.29579 0.15775
Si Si4 0.29941 0.36644 0.16591
O O_44_1 0.29794 0.38282 0.25000
O O_46_1 0.26611 0.28824 0.15709
Si Si5 0.19756 0.27043 0.00000
O O_55_1 0.20792 0.20792 0.00000
O O_55_2 0.12975 0.25950 0.03824
O O_56_1 0.27879 0.19506 0.09275
Si Si6 0.30253 0.24605 0.16471
O O_66_1 0.28683 0.21229 0.25000

_iza_sc_Energy_eV_TO2 = 0.128135

_iza_sc_FrameworkDensity = 16.680937

_iza_sc_avgTD10 = 713.500

loop_
_iza_sc_CoordinationSequence
1 4 11 19 29 47 67 91 121 153 188 227 271 317 367 426 
1 4 11 19 29 47 67 91 121 153 188 227 271 317 367 426 
1 4 8 14 26 44 62 91 121 144 181 222 272 326 368 410 
1 4 8 14 26 44 62 91 121 144 181 222 272 326 368 410 
1 4 11 19 29 47 67 91 121 153 188 227 271 317 367 426 
1 4 8 14 26 44 62 91 121 144 181 222 272 326 368 410

loop_
_iza_sc_VertexSymbols
4.5.5.8.5.12_{2}
4.5.5.8.5.12_{2}
3.8.4.5.4.5
3.8.4.5.4.5
4.5.5.8.5.12_{2}
3.8.4.5.4.5

#MMJT_TO_anneal_parms 58 23.774532005 17.635486852 0.402545079 0.471955797 0.000000011 0.264917704 0.404517346 0.044572769 0.425417003 0.374883585 0.162185542 0.299407046 0.366442561 0.165905850 0.197557304 0.270429425 0.000000188 0.302532462 0.246054648 0.164709069 0.405249392 0.532960268 0.036788392 0.336108439 0.465270476 0.031312974 0.400317079 0.480781912 -0.093386346 0.413761580 0.008418420 0.257593510 0.396489733 0.130689160 0.260987360 0.338065567 0.019934339 0.454707815 0.394870057 0.376261605 0.403375915 0.144757789 0.380929539 0.295792588 0.157754080 0.297944278 0.382823193 0.266106786 0.288236027 0.157093426 0.207924957 0.259503390 0.038239681 0.278787243 0.195058863 0.092745639 0.286833293 0.212291512 0.128134631
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 3
# 1 0 4
# 2 26 2
# 2 0 3
# 2 0 5
# 3 26 3
# 3 0 5
# 4 7 4
# 4 35 4
# 4 7 5
# 5 26 5