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194_6_99013417 Dupes Run TOTOPOL

Structure Data

Name

194_6_99013417

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

11.330

UC volume (Å³)

12709.270

avg. TD₁₀

551

Lattice Parameters

36.553

10.983

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 17 24 37 53 68 86 106 130 159 190 221 251 286
VS T1	4.4.5.8.5.8_{2}
CS T2	1 4 9 17 29 43 55 66 82 104 131 166 203 228 245 272
VS T2	4.4.4.8.6_{2}.18_{108}
CS T3	1 4 9 16 25 34 45 66 93 116 137 161 185 210 251 309
VS T3	4.4.4.5_{2}.6.8
CS T4	1 4 9 15 23 36 51 67 89 115 138 159 184 212 246 292
VS T4	4.4.4.6.6.6_{2}
CS T5	1 4 10 18 25 34 49 69 94 124 148 163 184 218 264 320
VS T5	4.5_{2}.4.8.6.8
CS T6	1 4 9 16 26 38 50 65 86 113 143 170 192 218 253 291
VS T6	4.5.4.5.4.8_{3}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_99013417_bgbmin.cif
# energy = 0.269480
#FD = 11.33 T-atoms/1000 Angstroms^3

_cell_length_a           36.5533
_cell_length_b           36.5533
_cell_length_c           10.9834
_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 0.48379 0.43366 0.00000
O O_11_1 0.44936 0.44936 0.00000
O O_11_2 0.52896 0.47104 -0.06109
O O_12_1 0.49372 0.42432 0.13157
O O_13_1 0.38602 0.46205 0.05786
Si Si2 0.52292 0.40214 0.12209
O O_22_1 0.53652 0.39640 0.25000
O O_22_2 0.56687 0.43313 0.05094
O O_24_1 0.49841 0.35266 0.09040
Si Si3 0.34710 0.46478 0.12157
O O_33_1 0.34513 0.44486 0.25000
O O_35_1 0.35911 0.51313 0.13519
O O_36_1 0.29668 0.43657 0.07241
Si Si4 0.52153 0.32425 0.09965
O O_44_1 0.52758 0.31545 0.25000
O O_45_1 0.34632 0.56357 -0.01223
O O_46_1 0.28390 0.49488 -0.01013
Si Si5 0.36100 0.55753 0.12621
O O_55_1 0.33879 0.56423 0.25000
O O_55_2 0.40938 0.59062 0.13507
Si Si6 0.26954 0.46171 0.10574
O O_66_1 0.28063 0.48033 0.25000
O O_66_2 0.21716 0.43432 0.09568

_iza_sc_Energy_eV_TO2 = 0.269480

_iza_sc_FrameworkDensity = 11.330300

_iza_sc_avgTD10 = 549.667

loop_
_iza_sc_CoordinationSequence
1 4 10 18 25 34 49 69 94 124 148 163 184 218 264 320 
1 4 9 16 25 34 45 66 93 116 137 161 185 210 251 309 
1 4 9 16 26 38 50 65 86 113 143 170 192 218 253 291 
1 4 10 17 24 37 53 68 86 106 130 159 190 221 251 286 
1 4 9 15 23 36 51 67 89 115 138 159 184 212 246 292 
1 4 9 17 29 43 55 66 82 104 131 166 203 228 245 272

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.8.6.8
4.4.4.5_{2}.6.8
4.5.4.5.4.8_{3}
4.4.5.8.5.8_{2}
4.4.4.6.6.6_{2}
4.4.4.8.6_{2}.18_{108}

#MMJT_TO_anneal_parms 60 36.553271429 10.983428682 0.483789606 0.433661280 0.000000756 0.522920883 0.402142958 0.122093295 0.347103679 0.464776770 0.121565688 0.521525157 0.324248409 0.099651750 0.361000852 0.557534313 0.126213455 0.269536680 0.461713212 0.105743426 0.449355748 0.471040364 -0.061092645 0.493715037 0.424320758 0.131571398 0.386019267 0.462049767 0.057863167 0.536518340 0.396395354 0.433134883 0.050937965 0.498411031 0.352657793 0.090396424 0.345128386 0.444860881 0.359114172 0.513131043 0.135190420 0.296675053 0.436572622 0.072406416 0.527578376 0.315446844 0.346315647 0.563570598 -0.012231771 0.283897239 0.494875075 -0.010130337 0.338787713 0.564226484 0.590616206 0.135070419 0.280628905 0.480332427 0.434321559 0.095675149 0.269480158
# 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 34 1
# 1 0 3
# 2 26 2
# 2 0 4
# 2 0 5
# 3 26 3
# 3 7 4
# 3 7 5
# 4 26 4
# 4 34 4
# 5 26 5
# 5 35 5