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194_5_4521302 Dupes Run TOTOPOL

Structure Data

Name

194_5_4521302

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

20.351

UC volume (Å³)

5307.004

avg. TD₁₀

854

Lattice Parameters

24.576

10.146

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 43 69 98 134 176 223 278 355 450 551 655 771
VS T1	4.6_{2}.4.8_{4}.8.8
CS T2	1 4 5 13 21 30 54 78 119 160 199 252 313 392 474 576
VS T2	3.3.3.8_{2}.8.0
CS T3	1 4 7 12 22 33 52 83 122 166 207 257 318 391 482 587
VS T3	3.8.3.8_{2}.8.0
CS T4	1 4 12 28 50 76 108 144 186 242 312 392 476 578 692 811
VS T4	6.6_{2}.6.8_{2}.6.8_{2}
CS T5	1 4 8 15 27 44 73 103 132 175 226 283 357 444 542 646
VS T5	3.4.8.8_{3}.8_{2}.24_{486}

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 1.014

data_194_5_4521302_bgbmin.cif
# energy = 0.999992
#FD = 20.35 T-atoms/1000 Angstroms^3

_cell_length_a           24.5758
_cell_length_b           24.5758
_cell_length_c           10.1462
_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 0.29807 0.24958 0.02563
O O_11_1 0.22282 0.22282 0.00000
O O_12_1 0.33775 0.31806 0.11259
O O_12_2 0.31705 0.24431 -0.12853
O O_13_1 0.21751 0.33330 -0.08543
Si Si2 0.31550 0.36529 0.13815
O O_22_1 0.34910 0.41107 0.25000
O O_23_1 0.31649 0.41157 0.05023
Si Si3 0.25205 0.40019 0.00002
O O_33_1 0.20474 0.40948 0.09836
O O_34_1 0.45296 0.28034 0.11154
Si Si4 0.52639 0.32809 0.09371
O O_44_1 0.54789 0.34906 0.25000
O O_44_2 0.55054 0.27527 0.04601
O O_45_1 0.52839 0.38824 -0.00338
Si Si5 0.45713 0.54287 0.06935
O O_55_1 0.50000 0.50000 0.00000
O O_55_2 0.45649 0.54351 0.25000

_iza_sc_Energy_eV_TO2 = 0.999992

_iza_sc_FrameworkDensity = 20.350547

_iza_sc_avgTD10 = 853.444

loop_
_iza_sc_CoordinationSequence
1 4 5 13 21 30 54 78 119 160 199 252 313 392 474 576 
1 4 7 12 22 33 52 83 122 166 207 257 318 391 482 587 
1 4 8 15 27 44 73 103 132 175 226 283 357 444 542 646 
1 4 10 22 43 69 98 134 176 223 278 355 450 551 655 771 
1 4 12 28 50 76 108 144 186 242 312 392 476 578 692 811

loop_
_iza_sc_VertexSymbols
3.3.3.8_{2}.8.0
3.8.3.8_{2}.8.0
3.4.8.8_{3}.8_{2}.24_{486}
4.6_{2}.4.8_{4}.8.8
6.6_{2}.6.8_{2}.6.8_{2}

#MMJT_TO_anneal_parms 44 24.575779680 10.146176667 0.298071020 0.249581456 0.025629661 0.315504637 0.365285649 0.138151363 0.252051534 0.400186183 0.000015565 0.526389252 0.328091278 0.093713686 0.542869305 0.069351302 0.222823599 0.337750554 0.318063885 0.112588245 0.317048231 0.244307126 -0.128527580 0.217506362 0.333304613 -0.085432602 0.349095159 0.411069051 0.316488693 0.411566140 0.050232469 0.409483694 0.098364064 0.452959553 0.280338912 0.111538036 0.547891346 0.349058978 0.275271229 0.046005833 0.528393946 0.388237467 -0.003381643 0.543506386 0.999991507
# Graph Descriptor
# 194
# 5
# 0 0 0 0 14 
# 13
# 0 7 0
# 0 0 1
# 0 7 1
# 0 7 2
# 1 26 1
# 1 0 2
# 2 35 2
# 2 7 3
# 3 26 3
# 3 37 3
# 3 7 4
# 4 7 4
# 4 15 4