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166-2_2_30184 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_30184

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.92

FD (T/1000 Å³)

27.689

UC volume (Å³)

866.769

avg. TD₁₀

968

Lattice Parameters

9.790

101.970

Topological Data

CS and VS

CS T1	1 4 10 22 38 59 90 125 160 201 250 303 360 423 490 561
VS T1	4.6.4.6_{2}.6_{2}.8_{2}
CS T2	1 4 11 23 38 62 94 124 158 204 254 302 358 426 494 560
VS T2	4.8_{9}.6.6_{2}.6_{3}.8_{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 1.009

data_166-2_2_30184_bgbmin.cif
# energy = 0.916599
#FD = 27.69 T-atoms/1000 Angstroms^3

_cell_length_a           9.7904
_cell_length_b           9.7904
_cell_length_c           9.7904
_cell_angle_alpha        101.9702
_cell_angle_beta         101.9702
_cell_angle_gamma        101.9702
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166
_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 0.86834 0.33740 0.06503
O O_11_1 0.83490 0.16510 0.00000
O O_11_2 0.61588 0.07914 0.07914
O O_12_1 0.71780 0.35714 0.13815
O O_12_2 0.79217 0.59342 0.00006
Si Si2 0.53638 0.34811 0.10984
O O_22_1 0.57694 0.42306 0.00000
O O_22_2 0.47232 0.47232 0.20261

_iza_sc_Energy_eV_TO2 = 0.916599

_iza_sc_FrameworkDensity = 27.689133

_iza_sc_avgTD10 = 966.500

loop_
_iza_sc_CoordinationSequence
1 4 11 23 38 62 94 124 158 204 254 302 358 426 494 560 
1 4 10 22 38 59 90 125 160 201 250 303 360 423 490 561

loop_
_iza_sc_VertexSymbols
4.8_{9}.6.6_{2}.6_{3}.8_{6}
4.6.4.6_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 20 9.790386053 1.779715141 0.868337593 0.337399785 0.065030008 0.536384158 0.348110178 0.109836993 0.165097315 0.615875752 0.079143925 0.717797021 0.357137461 0.138147656 0.792171244 0.593417331 0.000059483 0.423057849 0.472324620 0.202614389 0.916598608
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 6
# 0 34 0
# 0 75 0
# 0 0 1
# 0 10 1
# 1 34 1
# 1 79 1