Viewer

194_6_100357120 Dupes Run TOTOPOL

Structure Data

Name

194_6_100357120

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

17.929

UC volume (Å³)

8031.764

avg. TD₁₀

731

Lattice Parameters

24.696

15.206

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 30 49 70 91 121 161 203 250 311 374 431 490
VS T1	4.5_{2}.4.8.10.12
CS T2	1 4 9 16 29 42 61 89 121 151 184 233 282 336 402 469
VS T2	4.5.4.5.4_{2}.8
CS T3	1 4 9 16 26 42 61 85 120 156 190 230 275 328 395 461
VS T3	4.4_{2}.5.8.5.8
CS T4	1 4 9 16 27 44 66 92 121 156 198 244 297 353 412 483
VS T4	4.4.4.5_{2}.10.12
CS T5	1 4 9 18 33 53 76 100 125 157 205 270 339 398 446 494
VS T5	4.4.4.10_{2}.6.8
CS T6	1 4 8 14 25 40 59 86 119 152 182 217 261 311 375 456
VS T6	4.4.4.18_{4}.4_{2}.8

Topological Spheres data

D_i	D_f	D_sf
9.32	7.05	2.97

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100357120_bgbmin.cif
# energy = 0.254215
#FD = 17.93 T-atoms/1000 Angstroms^3

_cell_length_a           24.6961
_cell_length_b           24.6961
_cell_length_c           15.2063
_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 0.40438 0.47884 0.00630
O O_11_1 0.44824 0.44824 0.00000
O O_11_2 0.44655 0.55345 -0.01915
O O_12_1 0.38624 0.47000 0.10700
O O_13_1 0.43789 0.33952 0.05208
Si Si2 0.33806 0.40557 0.15478
O O_22_1 0.32934 0.42651 0.25000
O O_23_1 0.35932 0.35105 0.16040
O O_24_1 0.27195 0.37573 0.10755
Si Si3 0.36384 0.31476 0.07382
O O_33_1 0.34440 0.34440 0.00000
O O_35_1 0.31038 0.24040 0.06107
Si Si4 0.22069 0.31353 0.15566
O O_44_1 0.24483 0.30535 0.25000
O O_44_2 0.15894 0.31788 0.16652
O O_45_1 0.20761 0.25543 0.09872
Si Si5 0.18549 0.25288 0.00000
O O_55_1 0.13901 0.27803 0.00677
O O_56_1 0.14749 0.18632 -0.06519
Si Si6 0.12850 0.12423 0.14427
O O_66_1 0.15247 0.14546 0.25000
O O_66_2 0.06966 0.13931 0.12196
O O_66_3 0.09647 0.04824 0.14452

_iza_sc_Energy_eV_TO2 = 0.254215

_iza_sc_FrameworkDensity = 17.928751

_iza_sc_avgTD10 = 730.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 40 59 86 119 152 182 217 261 311 375 456 
1 4 9 16 26 42 61 85 120 156 190 230 275 328 395 461 
1 4 9 16 29 42 61 89 121 151 184 233 282 336 402 469 
1 4 9 16 27 44 66 92 121 156 198 244 297 353 412 483 
1 4 10 18 30 49 70 91 121 161 203 250 311 374 431 490 
1 4 9 18 33 53 76 100 125 157 205 270 339 398 446 494

loop_
_iza_sc_VertexSymbols
4.4.4.18_{4}.4_{2}.8
4.4_{2}.5.8.5.8
4.5.4.5.4_{2}.8
4.4.4.5_{2}.10.12
4.5_{2}.4.8.10.12
4.4.4.10_{2}.6.8

#MMJT_TO_anneal_parms 59 24.696122842 15.206325221 0.404383747 0.478843667 0.006295657 0.338063405 0.405569801 0.154776485 0.363840055 0.314759326 0.073817656 0.220693299 0.313525136 0.155660119 0.185491323 0.252882391 0.000000045 0.128503555 0.124227270 0.144271314 0.448238779 0.553445746 -0.019147440 0.386235182 0.470000321 0.106998826 0.437892469 0.339516040 0.052075946 0.329339201 0.426506593 0.359321608 0.351054057 0.160395884 0.271949489 0.375733895 0.107552870 0.344400250 0.310383118 0.240404582 0.061067922 0.244827267 0.305353980 0.317880833 0.166520546 0.207610783 0.255428824 0.098718531 0.278029633 0.006772378 0.147486265 0.186318385 -0.065188373 0.152471457 0.145458351 0.139311073 0.121955693 0.048235167 0.144515466 0.254214912
# 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 2
# 1 0 3
# 2 7 2
# 2 7 4
# 3 26 3
# 3 35 3
# 3 0 4
# 4 35 4
# 4 7 5
# 5 26 5
# 5 35 5
# 5 37 5