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194_6_106176034 Dupes Run TOTOPOL

Structure Data

Name

194_6_106176034

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

16.058

UC volume (Å³)

8967.493

avg. TD₁₀

682

Lattice Parameters

24.684

16.994

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 16 26 39 56 81 113 147 178 216 256 308 367 430
VS T1	4.5.4.6.5.5
CS T2	1 4 10 18 25 36 56 84 120 155 180 207 252 308 362 417
VS T2	4.5_{2}.4.6.6.12_{2}
CS T3	1 4 10 19 32 50 70 90 115 150 189 235 290 349 409 467
VS T3	4.4.5.12_{3}.6.12_{2}
CS T4	1 4 10 16 22 32 49 77 113 145 172 205 248 295 344 404
VS T4	4.5_{2}.4.6.5.6
CS T5	1 4 10 16 22 32 50 77 107 144 182 213 243 284 344 410
VS T5	4.5.4.5_{2}.6.8_{2}
CS T6	1 4 9 17 29 44 61 83 116 156 192 225 269 329 392 446
VS T6	4.4.4.5.12_{2}.18_{14}

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_106176034_bgbmin.cif
# energy = 0.538276
#FD = 16.06 T-atoms/1000 Angstroms^3

_cell_length_a           24.6841
_cell_length_b           24.6841
_cell_length_c           16.9944
_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 0.48860 0.40926 0.00001
O O_11_1 0.44950 0.44950 0.00000
O O_11_2 0.55975 0.44025 0.02659
O O_12_1 0.45682 0.33557 -0.01207
O O_13_1 0.49379 0.40246 -0.09469
Si Si2 0.31152 0.38624 0.00000
O O_22_1 0.34966 0.34966 0.00000
O O_24_1 0.23774 0.33941 -0.01681
O O_25_1 0.42202 0.34280 0.08964
Si Si3 0.36879 0.44484 0.16591
O O_33_1 0.36728 0.47655 0.25000
O O_35_1 0.41230 0.41792 0.17494
O O_36_1 0.30031 0.38798 0.14209
Si Si4 0.19457 0.26933 0.01876
O O_44_1 0.22189 0.22189 0.00000
O O_44_2 0.12143 0.24286 -0.00785
O O_46_1 0.19874 0.27837 0.11064
Si Si5 0.46183 0.39859 0.16226
O O_55_1 0.46377 0.36914 0.25000
O O_55_2 0.53166 0.46834 0.15053
Si Si6 0.22830 0.34079 0.16206
O O_66_1 0.22412 0.31757 0.25000
O O_66_2 0.18752 0.37504 0.15199

_iza_sc_Energy_eV_TO2 = 0.538276

_iza_sc_FrameworkDensity = 16.057955

_iza_sc_avgTD10 = 681.333

loop_
_iza_sc_CoordinationSequence
1 4 10 16 22 32 49 77 113 145 172 205 248 295 344 404 
1 4 10 16 26 39 56 81 113 147 178 216 256 308 367 430 
1 4 10 16 22 32 50 77 107 144 182 213 243 284 344 410 
1 4 10 19 32 50 70 90 115 150 189 235 290 349 409 467 
1 4 10 18 25 36 56 84 120 155 180 207 252 308 362 417 
1 4 9 17 29 44 61 83 116 156 192 225 269 329 392 446

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.6.5.6
4.5.4.6.5.5
4.5.4.5_{2}.6.8_{2}
4.4.5.12_{3}.6.12_{2}
4.5_{2}.4.6.6.12_{2}
4.4.4.5.12_{2}.18_{14}

#MMJT_TO_anneal_parms 58 24.684120116 16.994418922 0.488596954 0.409259371 0.000005877 0.311519728 0.386235809 0.000002537 0.368786383 0.444835993 0.165907918 0.194566407 0.269331433 0.018760586 0.461829009 0.398590742 0.162255791 0.228297976 0.340794877 0.162056899 0.449502462 0.440252454 0.026591589 0.456817025 0.335573162 -0.012073582 0.493788244 0.402458348 -0.094689460 0.349657622 0.237742237 0.339414271 -0.016808485 0.422016368 0.342796251 0.089637943 0.367278904 0.476550508 0.412304446 0.417915831 0.174944287 0.300305102 0.387975748 0.142087324 0.221894357 0.242855541 -0.007849491 0.198741626 0.278365671 0.110643456 0.463774085 0.369138318 0.468336348 0.150525268 0.224121216 0.317573898 0.375040883 0.151988286 0.538276434
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 0 3
# 1 7 4
# 2 26 2
# 2 0 4
# 2 0 5
# 3 7 3
# 3 35 3
# 3 0 5
# 4 26 4
# 4 34 4
# 5 26 5
# 5 35 5