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167-2_1_1628 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1628

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

1.66

FD (T/1000 Å³)

27.785

UC volume (Å³)

431.883

avg. TD₁₀

1373

Lattice Parameters

10.523

117.914

Topological Data

CS and VS

CS T1	1 4 10 21 40 73 115 174 238 308 388 487 581 679 801 940
VS T1	4.6.4.6.6.11_{20}

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_1628_bgbmin.cif
# energy = 1.655131
#FD = 27.79 T-atoms/1000 Angstroms^3

_cell_length_a           10.5234
_cell_length_b           10.5234
_cell_length_c           10.5234
_cell_angle_alpha        117.9137
_cell_angle_beta         117.9137
_cell_angle_gamma        117.9137
_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 0.91852 0.84110 0.25000
O O_11_1 0.98355 0.75000 0.51645
O O_11_2 1.00000 0.50000 0.50000
O O_11_3 0.99233 0.31573 0.26960

_iza_sc_Energy_eV_TO2 = 1.655131

_iza_sc_FrameworkDensity = 27.785190

_iza_sc_avgTD10 = 1372.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 73 115 174 238 308 388 487 581 679 801 940

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.11_{20}

#MMJT_TO_anneal_parms 9 10.523406993 2.057982175 0.918516609 0.841095659 0.250000004 0.516451568 0.992325032 0.315729196 0.269595728 1.655131436
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 40 0
# 0 50 0
# 0 65 0