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194_6_100591129 Dupes Run TOTOPOL

Structure Data

Name

194_6_100591129

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

19.735

UC volume (Å³)

7296.717

avg. TD₁₀

673

Lattice Parameters

22.481

16.671

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 31 48 67 87 113 138 165 213 275 354 446 512
VS T1	4.7.4.7.4.8_{2}
CS T2	1 4 11 18 20 32 56 80 120 164 190 216 232 242 294 394
VS T2	4.7.5_{2}.6.5_{2}.6
CS T3	1 4 10 22 39 59 79 95 109 127 166 239 335 429 505 561
VS T3	4.8.4.8.6.7_{2}
CS T4	1 4 9 17 26 35 54 84 116 150 184 213 245 291 356 443
VS T4	4.5.4.5.4.8_{2}
CS T5	1 4 8 11 16 27 41 65 103 139 171 199 212 229 277 364
VS T5	4.4.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
7.57	6.34	2.35

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100591129_bgbmin.cif
# energy = 0.292385
#FD = 19.73 T-atoms/1000 Angstroms^3

_cell_length_a           22.4809
_cell_length_b           22.4809
_cell_length_c           16.6713
_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 0.38284 0.47054 0.00000
O O_11_1 0.41607 0.41607 0.00000
O O_11_2 0.44859 0.55141 -0.00727
O O_12_1 0.33167 0.46091 0.08111
O O_13_1 0.32594 0.45670 -0.07468
Si Si2 0.30878 0.40525 0.15513
O O_22_1 0.31075 0.43094 0.25000
O O_24_1 0.36739 0.39113 0.14083
O O_25_1 0.24249 0.32995 0.13681
Si Si3 0.42062 0.31644 0.16319
O O_33_1 0.43507 0.28586 0.25000
O O_34_1 0.46703 0.39478 0.17548
O O_35_1 0.33805 0.29012 0.14816
Si Si4 0.43907 0.44281 0.16756
O O_44_1 0.42309 0.46587 0.25000
O O_44_2 0.48940 0.51060 0.11404
Si Si5 0.25704 0.26564 0.15853
O O_55_1 0.23693 0.24696 0.25000
O O_56_1 0.20877 0.19788 0.10816
Si Si6 0.13268 0.13276 0.09492
O O_66_1 0.12040 0.12040 0.00000
O O_66_2 0.07337 0.14673 0.13211
O O_66_3 0.12867 0.06433 0.13495

_iza_sc_Energy_eV_TO2 = 0.292385

_iza_sc_FrameworkDensity = 19.734919

_iza_sc_avgTD10 = 672.333

loop_
_iza_sc_CoordinationSequence
1 4 11 18 20 32 56 80 120 164 190 216 232 242 294 394 
1 4 9 17 26 35 54 84 116 150 184 213 245 291 356 443 
1 4 9 17 26 35 54 84 116 150 184 213 245 291 356 443 
1 4 8 11 16 27 41 65 103 139 171 199 212 229 277 364 
1 4 9 18 31 48 67 87 113 138 165 213 275 354 446 512 
1 4 10 22 39 59 79 95 109 127 166 239 335 429 505 561

loop_
_iza_sc_VertexSymbols
4.7.5_{2}.6.5_{2}.6
4.5.4.5.4.8_{2}
4.5.4.5.4.8_{2}
4.4.4.6.4.6
4.7.4.7.4.8_{2}
4.8.4.8.6.7_{2}

#MMJT_TO_anneal_parms 59 22.480860053 16.671346468 0.382835733 0.470538461 0.000000093 0.308781108 0.405252475 0.155125446 0.420624917 0.316441258 0.163190069 0.439070373 0.442806566 0.167561463 0.257036130 0.265639554 0.158530065 0.132681524 0.132758320 0.094915874 0.416074640 0.551412729 -0.007272476 0.331674787 0.460908120 0.081106726 0.325943975 0.456695293 -0.074675091 0.310745598 0.430944977 0.367386350 0.391127484 0.140827409 0.242490425 0.329948970 0.136813765 0.435072822 0.285861663 0.467027574 0.394784951 0.175475017 0.338053126 0.290122949 0.148160612 0.423093495 0.465866021 0.510599166 0.114044442 0.236931232 0.246961412 0.208773383 0.197882459 0.108155987 0.120402412 0.146730849 0.132114949 0.064333006 0.134951196 0.292385365
# 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 3
# 1 0 4
# 2 26 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 34 3
# 4 26 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5