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194_5_2440654 Dupes Run TOTOPOL

Structure Data

Name

194_5_2440654

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

16.874

UC volume (Å³)

7111.617

avg. TD₁₀

793

Lattice Parameters

21.302

18.097

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 34 55 78 104 132 163 201 245 294 349 409 476
VS T1	4.5.4.12_{2}.5.6_{2}
CS T2	1 4 9 18 32 49 70 95 126 169 213 254 297 342 398 463
VS T2	4.5.4.6.4.8
CS T3	1 4 10 20 34 50 73 102 131 165 207 253 300 348 399 462
VS T3	4.4.5.8_{4}.6.8_{2}
CS T4	1 4 10 19 30 47 71 100 133 168 210 259 305 347 397 458
VS T4	4.5.4.6.6.8
CS T5	1 4 10 20 32 47 66 92 128 169 212 254 301 355 407 453
VS T5	4.6.4.6.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
10.51	7.25	3.43

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_2440654_bgbmin.cif
# energy = 0.003734
#FD = 16.87 T-atoms/1000 Angstroms^3

_cell_length_a           21.3020
_cell_length_b           21.3020
_cell_length_c           18.0966
_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 0.22337 0.30130 0.02441
O O_11_1 0.23355 0.23355 0.00000
O O_11_2 0.14090 0.28180 0.00735
O O_12_1 0.24038 0.31796 0.11216
O O_13_1 0.37165 0.27903 0.02310
Si Si2 0.30417 0.37647 0.16569
O O_22_1 0.29007 0.34627 0.25000
O O_24_1 0.38147 0.38866 0.13705
O O_25_1 0.30491 0.45306 0.16314
Si Si3 0.45493 0.30216 0.04041
O O_33_1 0.46131 0.23066 0.05436
O O_34_1 0.48186 0.35241 0.11358
O O_35_1 0.34756 0.50558 0.02864
Si Si4 0.45678 0.39683 0.16689
O O_44_1 0.44549 0.36478 0.25000
O O_44_2 0.51826 0.48174 0.16707
Si Si5 0.33475 0.52480 0.11177
O O_55_1 0.41098 0.58902 0.14450
O O_55_2 0.27593 0.55185 0.11035

_iza_sc_Energy_eV_TO2 = 0.003734

_iza_sc_FrameworkDensity = 16.873786

_iza_sc_avgTD10 = 791.600

loop_
_iza_sc_CoordinationSequence
1 4 10 19 34 55 78 104 132 163 201 245 294 349 409 476 
1 4 10 20 34 50 73 102 131 165 207 253 300 348 399 462 
1 4 9 18 32 49 70 95 126 169 213 254 297 342 398 463 
1 4 10 19 30 47 71 100 133 168 210 259 305 347 397 458 
1 4 10 20 32 47 66 92 128 169 212 254 301 355 407 453

loop_
_iza_sc_VertexSymbols
4.5.4.12_{2}.5.6_{2}
4.4.5.8_{4}.6.8_{2}
4.5.4.6.4.8
4.5.4.6.6.8
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 50 21.302020810 18.096578625 0.223366714 0.301296487 0.024411935 0.304168725 0.376465740 0.165685386 0.454934043 0.302155122 0.040406325 0.456775973 0.396826990 0.166890298 0.334747065 0.524800642 0.111772647 0.233549278 0.281796513 0.007352774 0.240380650 0.317961228 0.112157091 0.371651472 0.279026257 0.023098667 0.290067723 0.346274014 0.381472543 0.388657943 0.137052616 0.304911123 0.453059532 0.163138420 0.230655817 0.054359053 0.481861214 0.352409883 0.113583702 0.347560636 0.505578178 0.028637835 0.445494116 0.364778115 0.481739007 0.167068066 0.589018361 0.144503232 0.551852882 0.110347820 0.003734334
# Graph Descriptor
# 194
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 37 2
# 2 0 3
# 2 7 4
# 3 26 3
# 3 34 3
# 4 34 4
# 4 35 4