Viewer

194_6_100355437 Dupes Run TOTOPOL

Structure Data

Name

194_6_100355437

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

14.637

UC volume (Å³)

9837.859

avg. TD₁₀

546

Lattice Parameters

25.761

17.117

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 14 21 37 51 65 94 119 135 166 203 230 257 305
VS T1	4.8.4.0.4_{2}.8
CS T2	1 4 7 11 23 36 44 63 94 119 125 163 205 230 254 300
VS T2	4.4.4.4_{2}.4_{2}.5_{2}
CS T3	1 4 9 16 31 36 48 69 89 109 138 173 218 249 287 355
VS T3	4.4_{2}.5.5_{2}.5.5_{2}
CS T4	1 4 10 17 26 42 55 63 83 111 141 171 207 268 339 395
VS T4	4.4.8_{2}.8_{2}.8_{2}.8_{3}
CS T5	1 4 9 18 31 45 61 78 90 97 114 163 241 318 376 418
VS T5	4.4.4.8_{4}.6.8
CS T6	1 4 7 11 19 31 49 73 93 114 143 163 183 215 252 286
VS T6	4.4_{2}.4.24_{256}.4_{2}.8

Topological Spheres data

D_i	D_f	D_sf
11.18	7.99	3.93

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100355437_bgbmin.cif
# energy = 0.281414
#FD = 14.64 T-atoms/1000 Angstroms^3

_cell_length_a           25.7612
_cell_length_b           25.7612
_cell_length_c           17.1174
_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 0.47502 0.41078 0.04060
O O_11_1 0.45277 0.45277 0.00000
O O_11_2 0.54750 0.45250 0.05865
O O_12_1 0.43323 0.37515 0.11796
O O_13_1 0.35809 0.45803 0.02335
Si Si2 0.36579 0.33968 0.16109
O O_22_1 0.38052 0.35815 0.25000
O O_23_1 0.32324 0.36843 0.13198
O O_24_1 0.32811 0.26197 0.15591
Si Si3 0.32316 0.38568 0.04026
O O_33_1 0.35771 0.35771 0.00000
O O_34_1 0.34919 0.26327 0.01085
Si Si4 0.29253 0.24117 0.07270
O O_45_1 0.24295 0.26429 0.07963
O O_45_2 0.17354 0.24531 -0.04327
Si Si5 0.17094 0.23526 0.05333
O O_55_1 0.13340 0.26680 0.08895
O O_56_1 0.13723 0.16534 0.08679
Si Si6 0.11450 0.11748 0.16308
O O_66_1 0.13847 0.14892 0.25000
O O_66_2 0.04181 0.08361 0.16436
O O_66_3 0.13470 0.06735 0.14944

_iza_sc_Energy_eV_TO2 = 0.281414

_iza_sc_FrameworkDensity = 14.637311

_iza_sc_avgTD10 = 545.500

loop_
_iza_sc_CoordinationSequence
1 4 7 11 19 31 49 73 93 114 143 163 183 215 252 286 
1 4 9 14 21 37 51 65 94 119 135 166 203 230 257 305 
1 4 7 11 23 36 44 63 94 119 125 163 205 230 254 300 
1 4 9 16 31 36 48 69 89 109 138 173 218 249 287 355 
1 4 10 17 26 42 55 63 83 111 141 171 207 268 339 395 
1 4 9 18 31 45 61 78 90 97 114 163 241 318 376 418

loop_
_iza_sc_VertexSymbols
4.4_{2}.4.24_{256}.4_{2}.8
4.8.4.0.4_{2}.8
4.4.4.4_{2}.4_{2}.5_{2}
4.4_{2}.5.5_{2}.5.5_{2}
4.4.8_{2}.8_{2}.8_{2}.8_{3}
4.4.4.8_{4}.6.8

#MMJT_TO_anneal_parms 58 25.761192729 17.117432411 0.475022492 0.410779531 0.040600610 0.365786372 0.339684123 0.161091008 0.323157497 0.385680199 0.040259733 0.292527151 0.241173758 0.072703522 0.170935803 0.235264519 0.053327417 0.114496367 0.117480242 0.163078962 0.452767177 0.452499036 0.058652791 0.433228753 0.375148757 0.117956592 0.358087868 0.458029376 0.023350427 0.380519992 0.358153022 0.323238596 0.368425058 0.131978904 0.328105212 0.261973782 0.155908349 0.357712666 0.349188174 0.263266343 0.010846045 0.242954523 0.264288100 0.079628080 0.173539372 0.245313600 -0.043273656 0.266797168 0.088947199 0.137228989 0.165343356 0.086790237 0.138469327 0.148915117 0.083613267 0.164359700 0.067347633 0.149435324 0.281413859
# 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 0 3
# 2 7 2
# 2 7 3
# 3 0 4
# 3 7 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5