Viewer

194_6_101591760 Dupes Run TOTOPOL

Structure Data

Name

194_6_101591760

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

21.631

UC volume (Å³)

6657.192

avg. TD₁₀

1030

Lattice Parameters

19.062

21.154

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 26 42 65 103 146 183 229 290 350 413 489 577 675
VS T1	5.8_{3}.6.6.7.8_{4}
CS T2	1 4 10 24 49 81 113 143 179 224 276 342 426 519 604 677
VS T2	4.6.4.8_{2}.6.7_{2}
CS T3	1 4 10 20 35 58 86 121 172 228 278 339 411 479 546 629
VS T3	4.5.4.6.6.8
CS T4	1 4 9 17 29 45 68 102 147 198 250 306 373 451 533 611
VS T4	4.4.4.8_{2}.6.6
CS T5	1 4 11 24 42 65 93 133 186 248 309 364 421 491 574 671
VS T5	4.6.5.6.6.8
CS T6	1 4 9 17 34 59 85 113 153 212 284 354 418 471 530 618
VS T6	4.5.4.5.4.7

Topological Spheres data

D_i	D_f	D_sf
5.96	2.08	1.82

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101591760_bgbmin.cif
# energy = 0.227815
#FD = 21.63 T-atoms/1000 Angstroms^3

_cell_length_a           19.0625
_cell_length_b           19.0625
_cell_length_c           21.1544
_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 0.37559 0.46229 0.00224
O O_11_1 0.37861 0.37861 0.00000
O O_11_2 0.46252 0.53748 0.01702
O O_12_1 0.31543 0.46542 0.05339
O O_13_1 0.35277 0.47329 -0.06819
Si Si2 0.32781 0.50377 0.12408
O O_22_1 0.42487 0.57513 0.13892
O O_22_2 0.27374 0.54747 0.12872
O O_24_1 0.28288 0.42044 0.17096
Si Si3 0.45277 0.39644 0.12491
O O_33_1 0.50520 0.49480 0.12054
O O_34_1 0.35981 0.35782 0.13407
O O_35_1 0.47522 0.37200 0.18381
Si Si4 0.28053 0.33124 0.17360
O O_44_1 0.28618 0.30951 0.25000
O O_46_1 0.20934 0.24920 0.12864
Si Si5 0.52640 0.33174 0.17819
O O_55_1 0.54108 0.33239 0.25000
O O_55_2 0.61146 0.38854 0.14211
O O_55_3 0.47868 0.23934 0.15215
Si Si6 0.16513 0.16761 0.07456
O O_66_1 0.19513 0.19513 0.00000
O O_66_2 0.06755 0.13510 0.07613
O O_66_3 0.17943 0.08972 0.09276

_iza_sc_Energy_eV_TO2 = 0.227815

_iza_sc_FrameworkDensity = 21.630679

_iza_sc_avgTD10 = 1029.167

loop_
_iza_sc_CoordinationSequence
1 4 9 17 34 59 85 113 153 212 284 354 418 471 530 618 
1 4 11 24 42 65 93 133 186 248 309 364 421 491 574 671 
1 4 10 20 35 58 86 121 172 228 278 339 411 479 546 629 
1 4 12 26 42 65 103 146 183 229 290 350 413 489 577 675 
1 4 9 17 29 45 68 102 147 198 250 306 373 451 533 611 
1 4 10 24 49 81 113 143 179 224 276 342 426 519 604 677

loop_
_iza_sc_VertexSymbols
4.5.4.5.4.7
4.6.5.6.6.8
4.5.4.6.6.8
5.8_{3}.6.6.7.8_{4}
4.4.4.8_{2}.6.6
4.6.4.8_{2}.6.7_{2}

#MMJT_TO_anneal_parms 60 19.062525736 21.154405539 0.375591619 0.462289085 0.002239056 0.327806024 0.503769434 0.124077835 0.452773763 0.396440348 0.124910205 0.280532613 0.331242760 0.173602418 0.526401424 0.331741962 0.178190211 0.165132268 0.167611485 0.074564549 0.378611633 0.537484849 0.017017833 0.315434203 0.465421158 0.053393052 0.352770667 0.473285815 -0.068185033 0.575134788 0.138915293 0.547472118 0.128715055 0.282881626 0.420444872 0.170960497 0.494795180 0.120543215 0.359807948 0.357820737 0.134066194 0.475220134 0.371999600 0.183812993 0.286182309 0.309513893 0.209338412 0.249200738 0.128637582 0.541081977 0.332389219 0.388543996 0.142114021 0.239341544 0.152153981 0.195128685 0.135104624 0.076126598 0.089715028 0.092761779 0.227814962
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 37 4
# 5 7 5
# 5 35 5
# 5 37 5