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167-2_1_1312 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1312

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

3.44

FD (T/1000 Å³)

33.329

UC volume (Å³)

360.048

avg. TD₁₀

1170

Lattice Parameters

8.651

50.941

Topological Data

CS and VS

CS T1	1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

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 1.007

data_167-2_1_1312_bgbmin.cif
# energy = 3.437760
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.6512
_cell_length_b           8.6512
_cell_length_c           8.6512
_cell_angle_alpha        50.9405
_cell_angle_beta         50.9405
_cell_angle_gamma        50.9405
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 1.06091 0.58776 0.25011
O O_11_1 0.85563 0.64437 0.25000
O O_11_2 0.95117 0.75000 0.54883
O O_11_3 0.74243 0.34734 0.34723

_iza_sc_Energy_eV_TO2 = 3.437760

_iza_sc_FrameworkDensity = 33.329367

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 10 8.651160268 0.889079387 1.060907066 0.587763683 0.250105105 0.644374626 0.548825530 0.742427809 0.347339380 0.347234420 3.437759871
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 34 0
# 0 44 0
# 0 52 0