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119_5_30534513 Dupes Run TOTOPOL

Structure Data

Name

119_5_30534513

Type Code

ACO

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

18.198

UC volume (Å³)

4396.029

avg. TD₁₀

788

Lattice Parameters

10.203

42.225

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451
VS T1	4.8_{2}.4.8_{2}.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
5.11	3.72	2.86

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_5_30534513_bgbmin.cif
# energy = 0.057078
#FD = 18.20 T-atoms/1000 Angstroms^3

_cell_length_a           10.2034
_cell_length_b           10.2034
_cell_length_c           42.2251
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14578 0.14570 0.03823
O O_11_1 0.18443 0.00000 0.05083
O O_11_2 0.00000 0.18392 0.05086
O O_11_3 0.14514 0.14514 0.00000
O O_12_1 0.25241 0.25252 0.05032
Si Si2 0.34789 0.34820 0.07052
O O_22_1 0.31808 0.50000 0.06145
O O_22_2 0.50000 0.31393 0.06269
O O_23_1 0.32004 0.32521 0.10775
Si Si3 0.34825 0.34781 0.14495
O O_33_1 0.32022 0.50000 0.15400
O O_33_2 0.50000 0.31228 0.15271
O O_34_1 0.25190 0.25314 0.16544
Si Si4 0.14278 0.14231 0.17416
O O_44_1 0.18571 0.00000 0.16009
O O_44_2 0.00000 0.18274 0.15993
O O_45_1 0.37029 0.37025 0.28791
Si Si5 0.36003 0.35970 0.25000
O O_55_1 0.31290 0.50000 0.23533
O O_55_2 0.50000 0.31099 0.23545
O O_55_3 0.24955 0.25045 0.25000

_iza_sc_Energy_eV_TO2 = 0.057078

_iza_sc_FrameworkDensity = 18.198234

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 51 10.203405729 42.225073851 0.145780386 0.145698505 0.038233207 0.347888129 0.348198355 0.070518378 0.348253256 0.347813967 0.144952686 0.142778106 0.142310742 0.174161325 0.360032934 0.359695089 0.249999994 0.184427845 0.050827033 0.183923893 0.050857180 0.145141714 0.252412745 0.252521042 0.050318612 0.318084668 0.061447775 0.313926573 0.062691627 0.320038479 0.325208811 0.107745767 0.320219867 0.153998467 0.312283990 0.152714820 0.251900711 0.253139371 0.165435470 0.185707147 0.160091042 0.182736544 0.159933482 0.370287471 0.370247482 0.287910789 0.312900967 0.235334697 0.310988168 0.235449802 0.250450409 0.057077855
# Graph Descriptor
# 119
# 5
# 0 0 0 0 0 
# 16
# 0 13 0
# 0 15 0
# 0 17 0
# 0 0 1
# 1 14 1
# 1 16 1
# 1 0 2
# 2 14 2
# 2 16 2
# 2 0 3
# 3 13 3
# 3 15 3
# 3 26 4
# 4 14 4
# 4 16 4
# 4 26 4