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152_2_105367 Dupes Run TOTOPOL

Structure Data

Name

152_2_105367

Type Code

n/a

Spacegroup

152

P 31 2 1

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

33.327

UC volume (Å³)

360.062

avg. TD₁₀

1568

Lattice Parameters

6.055

11.339

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 26 50 92 140 202 266 346 428 526 626 742 860 994
VS T1	6_{2}.6_{3}.6_{2}.6_{3}.6_{2}.12_{62}

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 1.009

data_152_2_105367_bgbmin.cif
# energy = 0.851289
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.0553
_cell_length_b           6.0553
_cell_length_c           11.3390
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_Int_Tables_number 152

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37733 0.05879 0.19606
O O_11_1 0.26594 0.00000 0.33333
O O_11_2 0.52512 0.37067 0.16260
O O_12_1 0.19337 0.00211 0.08312
Si Si2 0.37751 0.05630 0.69601
O O_22_1 0.26770 0.00000 0.83333
O O_22_2 0.52436 0.36780 0.66266

_iza_sc_Energy_eV_TO2 = 0.851289

_iza_sc_FrameworkDensity = 33.327114

_iza_sc_avgTD10 = 1567.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 50 92 140 202 266 346 428 526 626 742 860 994 
1 4 12 26 50 92 140 202 266 346 428 526 626 742 860 994

loop_
_iza_sc_VertexSymbols
6_{2}.6_{3}.6_{2}.6_{3}.6_{2}.12_{62}
6_{2}.6_{3}.6_{2}.6_{3}.6_{2}.12_{62}

#MMJT_TO_anneal_parms 19 6.055340582 11.339026078 0.377326176 0.058791441 0.196059208 0.377514878 0.056303760 0.696010855 0.265943164 0.525123705 0.370672190 0.162596657 0.193369545 0.002108752 0.083121371 0.267695104 0.524364047 0.367802794 0.662658101 0.851289338
# Graph Descriptor
# 152
# 2
# 0 0 
# 5
# 0 14 0
# 0 18 0
# 0 14 1
# 1 15 1
# 1 19 1