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151_2_5343897 Dupes Run TOTOPOL

Structure Data

Name

151_2_5343897

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

18.304

UC volume (Å³)

327.795

avg. TD₁₀

1090

Lattice Parameters

7.322

7.061

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632
VS T1	5.5.5.5.5.8_{4}

Topological Spheres data

D_i	D_f	D_sf
3.74	3.53	1.63

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_151_2_5343897_bgbmin.cif
# energy = 0.083403
#FD = 18.30 T-atoms/1000 Angstroms^3

_cell_length_a           7.3217
_cell_length_b           7.3217
_cell_length_c           7.0607
_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 0.23335 0.46669 0.16667
O O_11_1 0.38800 0.61200 0.33333
O O_12_1 0.31614 0.31614 0.08333
Si Si2 0.46669 0.23335 1.00000
O O_22_1 0.61200 0.38800 0.83333

_iza_sc_Energy_eV_TO2 = 0.083403

_iza_sc_FrameworkDensity = 18.304276

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632 
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 9 7.321689434 7.060662687 0.466693651 0.233346536 0.612000172 0.316136418 0.316136961 0.083333315 0.388000653 0.083402598
# Graph Descriptor
# 151
# 2
# 3 7 
# 3
# 0 7 0
# 0 2 1
# 1 5 1