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151_2_4030605 Dupes Run TOTOPOL

Structure Data

Name

151_2_4030605

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.87

FD (T/1000 Å³)

28.504

UC volume (Å³)

420.994

avg. TD₁₀

1441

Lattice Parameters

9.815

5.046

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 47 78 123 190 248 313 401 499 579 687 830 953
VS T1	4.6_{2}.6.6.6.6

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 1.011

data_151_2_4030605_bgbmin.cif
# energy = 0.865611
#FD = 28.50 T-atoms/1000 Angstroms^3

_cell_length_a           9.8150
_cell_length_b           9.8150
_cell_length_c           5.0462
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32444 0.45040 0.42534
O O_11_1 0.26386 0.52772 0.16667
O O_11_2 0.22275 0.44550 0.66667
O O_12_1 0.25551 0.26906 0.35236
O O_12_2 0.51001 0.50794 0.56966
Si Si2 0.42265 0.30728 0.24420
O O_22_1 0.38466 0.19233 1.00000
O O_22_2 0.50364 0.25182 0.50000

_iza_sc_Energy_eV_TO2 = 0.865611

_iza_sc_FrameworkDensity = 28.503949

_iza_sc_avgTD10 = 1440.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 78 123 190 248 313 401 499 579 687 830 953 
1 4 11 24 47 78 123 190 248 313 401 499 579 687 830 953

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 18 9.814973261 5.046233542 0.324439718 0.450404783 0.425338657 0.422651170 0.307277439 0.244203438 0.527719222 0.445503497 0.255506609 0.269056503 0.352357833 0.510013573 0.507936366 0.569662999 0.192332496 0.251821355 0.865611073
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 19 0
# 0 20 0
# 0 0 1
# 0 17 1
# 1 23 1
# 1 24 1