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194_5_5816769 Dupes Run TOTOPOL

Structure Data

Name

194_5_5816769

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

22.827

UC volume (Å³)

3329.402

avg. TD₁₀

894

Lattice Parameters

16.073

14.882

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 20 35 52 79 117 148 186 263 331 360 467 537 573
VS T1	3.10_{2}.4.7.4.7
CS T2	1 4 8 15 26 41 72 113 152 201 252 302 360 434 507 596
VS T2	3.8.4.6.4.8
CS T3	1 4 8 16 32 51 76 117 166 208 241 308 384 419 514 645
VS T3	3.10_{2}.4.8.4.8
CS T4	1 4 8 16 28 47 73 97 154 195 240 317 377 424 516 578
VS T4	3.8.4.7.4.7
CS T5	1 4 12 24 39 65 97 110 138 216 276 323 406 470 525 597
VS T5	7.12_{16}.7.12_{16}.7.12_{16}

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_5816769_bgbmin.cif
# energy = 0.999995
#FD = 22.83 T-atoms/1000 Angstroms^3

_cell_length_a           16.0728
_cell_length_b           16.0728
_cell_length_c           14.8817
_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 0.29251 0.38712 0.06527
O O_11_1 0.34619 0.34619 0.00000
O O_11_2 0.20362 0.40723 0.04799
O O_12_1 0.34505 0.47825 -0.00125
O O_14_1 0.28024 0.20536 -0.04952
Si Si2 0.49160 0.33490 0.10742
O O_22_1 0.55823 0.44177 0.15048
O O_22_2 0.54391 0.27195 0.12145
O O_25_1 0.38405 0.27522 0.15122
Si Si3 0.00000 0.00000 0.12098
O O_33_1 0.00000 0.00000 0.25000
O O_34_1 0.05421 0.10842 0.07368
Si Si4 0.20956 0.10478 0.00000
O O_45_1 0.22220 0.11110 0.10187
Si Si5 0.31789 0.15895 0.15842
O O_55_1 0.26673 0.13337 0.25000

_iza_sc_Energy_eV_TO2 = 0.999995

_iza_sc_FrameworkDensity = 22.826824

_iza_sc_avgTD10 = 893.105

loop_
_iza_sc_CoordinationSequence
1 4 8 16 28 47 73 97 154 195 240 317 377 424 516 578 
1 4 8 15 26 41 72 113 152 201 252 302 360 434 507 596 
1 4 12 24 39 65 97 110 138 216 276 323 406 470 525 597 
1 4 8 20 35 52 79 117 148 186 263 331 360 467 537 573 
1 4 8 16 32 51 76 117 166 208 241 308 384 419 514 645

loop_
_iza_sc_VertexSymbols
3.8.4.7.4.7
3.8.4.6.4.8
7.12_{16}.7.12_{16}.7.12_{16}
3.10_{2}.4.7.4.7
3.10_{2}.4.8.4.8

#MMJT_TO_anneal_parms 34 16.072811629 14.881741827 0.292512817 0.387118821 0.065269798 0.491596156 0.334897763 0.107421250 0.120982943 0.104777869 0.000000096 0.158946040 0.158421315 0.346192978 0.407231873 0.047994886 0.345052704 0.478246630 -0.001254859 0.280244603 0.205359510 -0.049518087 0.441774567 0.150483975 0.271952887 0.121449262 0.384049803 0.275215702 0.151220643 0.108416344 0.073676586 0.111102093 0.101873353 0.133365645 0.999995242
# Graph Descriptor
# 194
# 5
# 0 0 1 16 16 
# 11
# 0 7 0
# 0 35 0
# 0 7 1
# 0 7 3
# 1 34 1
# 1 37 1
# 1 0 4
# 2 14 2
# 2 7 3
# 3 0 4
# 4 18 4