Viewer

194_6_100640781 Dupes Run TOTOPOL

Structure Data

Name

194_6_100640781

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

19.024

UC volume (Å³)

7569.364

avg. TD₁₀

771

Lattice Parameters

21.660

18.630

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 21 34 51 73 105 135 157 193 247 300 352 412 474
VS T1	4.10.5_{2}.8.5_{2}.12_{5}
CS T2	1 4 9 17 31 49 70 97 128 164 202 242 296 350 396 456
VS T2	4.5.4.5.4.8
CS T3	1 4 9 16 27 45 71 98 128 169 213 258 302 352 407 450
VS T3	4.4.4.6.6_{2}.8
CS T4	1 4 9 16 25 38 59 91 133 180 227 270 306 339 381 438
VS T4	4.6.4.6.4.10
CS T5	1 4 10 18 30 50 72 95 126 167 206 243 292 345 406 473
VS T5	4.5.4.10.5.6
CS T6	1 4 8 13 22 39 65 94 123 157 196 234 274 331 396 442
VS T6	4.4.4.4.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
8.99	2.59	2.46

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100640781_bgbmin.cif
# energy = 0.285759
#FD = 19.02 T-atoms/1000 Angstroms^3

_cell_length_a           21.6598
_cell_length_b           21.6598
_cell_length_c           18.6303
_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 0.47037 0.40073 0.04191
O O_11_1 0.44308 0.44308 0.00000
O O_11_2 0.55822 0.44178 0.02714
O O_12_1 0.45359 0.41644 0.12052
O O_13_1 0.41446 0.32068 0.01091
Si Si2 0.39919 0.42096 0.17590
O O_22_1 0.43941 0.43236 0.25000
O O_24_1 0.38251 0.49238 0.16771
O O_25_1 0.32892 0.34009 0.17745
Si Si3 0.25353 0.38075 0.04545
O O_33_1 0.18789 0.37579 0.00178
O O_34_1 0.27311 0.43159 0.10747
O O_35_1 0.22504 0.30613 0.09148
Si Si4 0.29826 0.47255 0.17732
O O_44_1 0.27171 0.42516 0.25000
O O_44_2 0.26365 0.52730 0.17608
Si Si5 0.24451 0.28479 0.17144
O O_55_1 0.20783 0.28852 0.25000
O O_56_1 0.22137 0.20142 0.15957
Si Si6 0.13692 0.13614 0.16590
O O_66_1 0.12091 0.12065 0.25000
O O_66_2 0.07855 0.15711 0.13413
O O_66_3 0.12751 0.06376 0.12831

_iza_sc_Energy_eV_TO2 = 0.285759

_iza_sc_FrameworkDensity = 19.024050

_iza_sc_avgTD10 = 770.333

loop_
_iza_sc_CoordinationSequence
1 4 11 21 34 51 73 105 135 157 193 247 300 352 412 474 
1 4 9 17 31 49 70 97 128 164 202 242 296 350 396 456 
1 4 10 18 30 50 72 95 126 167 206 243 292 345 406 473 
1 4 8 13 22 39 65 94 123 157 196 234 274 331 396 442 
1 4 9 16 27 45 71 98 128 169 213 258 302 352 407 450 
1 4 9 16 25 38 59 91 133 180 227 270 306 339 381 438

loop_
_iza_sc_VertexSymbols
4.10.5_{2}.8.5_{2}.12_{5}
4.5.4.5.4.8
4.5.4.10.5.6
4.4.4.4.6_{2}.8
4.4.4.6.6_{2}.8
4.6.4.6.4.10

#MMJT_TO_anneal_parms 60 21.659780688 18.630339303 0.470366631 0.400726060 0.041912892 0.399187039 0.420958320 0.175902224 0.253534146 0.380746849 0.045450079 0.298264018 0.472553037 0.177322745 0.244510842 0.284791598 0.171440523 0.136919069 0.136136592 0.165901943 0.443078457 0.441777459 0.027143585 0.453594662 0.416443551 0.120521541 0.414461829 0.320678161 0.010906681 0.439410686 0.432359808 0.382509590 0.492375899 0.167710980 0.328920551 0.340093239 0.177454407 0.375787297 0.001782078 0.273107978 0.431590429 0.107474061 0.225037347 0.306134489 0.091481237 0.271711933 0.425162066 0.527304325 0.176081602 0.207827805 0.288520715 0.221365426 0.201415211 0.159573381 0.120906965 0.120647980 0.157108626 0.134132151 0.063755288 0.128311733 0.285759157
# 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 0 4
# 2 35 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 35 3
# 4 26 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5