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194_6_100655083 Dupes Run TOTOPOL

Structure Data

Name

194_6_100655083

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

17.708

UC volume (Å³)

8131.985

avg. TD₁₀

707

Lattice Parameters

21.456

20.397

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 24 42 67 92 112 136 181 237 288 336 390 447
VS T1	4.4.4.8.6.6_{2}
CS T2	1 4 10 18 29 43 62 87 122 151 189 231 278 336 385 447
VS T2	4.4.5.8.5.12_{2}
CS T3	1 4 9 15 24 42 65 89 116 145 181 226 280 342 400 448
VS T3	4.4.4.6.6_{2}.18
CS T4	1 4 11 21 31 43 62 89 124 163 198 236 279 326 380 450
VS T4	4.12.5.6.5_{3}.12_{4}
CS T5	1 4 11 19 29 46 67 88 116 157 201 244 288 336 388 445
VS T5	4.5_{2}.5_{2}.6.8.0
CS T6	1 4 9 16 23 34 58 88 114 139 174 229 286 332 380 440
VS T6	4.5.4.5.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
9.66	8.04	3.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100655083_bgbmin.cif
# energy = 0.206059
#FD = 17.71 T-atoms/1000 Angstroms^3

_cell_length_a           21.4560
_cell_length_b           21.4560
_cell_length_c           20.3971
_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 0.48099 0.39272 0.02004
O O_11_1 0.43219 0.43219 0.00000
O O_11_2 0.55886 0.44114 -0.01208
O O_12_1 0.49598 0.37849 0.10232
O O_13_1 0.31576 0.44812 0.01759
Si Si2 0.46384 0.35891 0.18057
O O_22_1 0.50971 0.36344 0.25000
O O_24_1 0.44777 0.42074 0.18875
O O_25_1 0.39189 0.28069 0.17927
Si Si3 0.25419 0.36742 0.00000
O O_33_1 0.18417 0.36835 -0.02942
O O_36_1 0.23125 0.31352 0.05965
O O_36_2 0.34347 0.29398 0.05383
Si Si4 0.40443 0.45875 0.17870
O O_44_1 0.37280 0.46443 0.25000
O O_44_2 0.46013 0.53987 0.14865
O O_46_1 0.34145 0.40048 0.13071
Si Si5 0.30765 0.22049 0.17770
O O_55_1 0.27898 0.19916 0.25000
O O_55_2 0.29281 0.14640 0.14054
O O_56_1 0.26212 0.25586 0.15166
Si Si6 0.29654 0.31746 0.09917

_iza_sc_Energy_eV_TO2 = 0.206059

_iza_sc_FrameworkDensity = 17.707936

_iza_sc_avgTD10 = 706.000

loop_
_iza_sc_CoordinationSequence
1 4 11 19 29 46 67 88 116 157 201 244 288 336 388 445 
1 4 9 16 23 34 58 88 114 139 174 229 286 332 380 440 
1 4 11 21 31 43 62 89 124 163 198 236 279 326 380 450 
1 4 9 15 24 42 67 92 112 136 181 237 288 336 390 447 
1 4 9 15 24 42 65 89 116 145 181 226 280 342 400 448 
1 4 10 18 29 43 62 87 122 151 189 231 278 336 385 447

loop_
_iza_sc_VertexSymbols
4.5_{2}.5_{2}.6.8.0
4.5.4.5.4.8_{2}
4.12.5.6.5_{3}.12_{4}
4.4.4.8.6.6_{2}
4.4.4.6.6_{2}.18
4.4.5.8.5.12_{2}

#MMJT_TO_anneal_parms 59 21.455957101 20.397086631 0.480987316 0.392719904 0.020038109 0.463844317 0.358909015 0.180565613 0.254192815 0.367421784 0.000000116 0.404426999 0.458751681 0.178700777 0.307650519 0.220489729 0.177697552 0.296540545 0.317455238 0.099172187 0.432191430 0.441141480 -0.012079706 0.495978072 0.378488586 0.102321798 0.315755672 0.448120122 0.017590278 0.509712721 0.363444254 0.447768877 0.420735377 0.188754950 0.391888355 0.280687590 0.179270128 0.368347296 -0.029423174 0.231251711 0.313515903 0.059646510 0.343472893 0.293979397 0.053830051 0.372800174 0.464425484 0.539866229 0.148645415 0.341447672 0.400480535 0.130706675 0.278976731 0.199156700 0.146402857 0.140542568 0.262122112 0.255855728 0.151655661 0.206058585
# 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 3
# 1 0 4
# 2 35 2
# 2 0 5
# 2 7 5
# 3 26 3
# 3 34 3
# 3 0 5
# 4 26 4
# 4 37 4
# 4 0 5