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161-2_2_51362 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_51362

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.56

FD (T/1000 Å³)

19.416

UC volume (Å³)

618.064

avg. TD₁₀

795

Lattice Parameters

9.611

59.323

Topological Data

CS and VS

CS T1	1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489
VS T1	3.9_{3}.4.9_{2}.4.9_{3}

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_161-2_2_51362_bgbmin.cif
# energy = 0.560560
#FD = 19.42 T-atoms/1000 Angstroms^3

_cell_length_a           9.6109
_cell_length_b           9.6109
_cell_length_c           9.6109
_cell_angle_alpha        59.3232
_cell_angle_beta         59.3232
_cell_angle_gamma        59.3232
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161
_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 0.64672 0.45894 0.32214
O O_11_1 0.84199 0.14861 0.01142
O O_12_1 0.81521 0.50122 0.17296
O O_12_2 0.81821 0.81821 0.10073
Si Si2 0.82485 0.69422 0.02586
O O_22_1 0.47047 0.34219 0.16094

_iza_sc_Energy_eV_TO2 = 0.560560

_iza_sc_FrameworkDensity = 19.415612

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489 
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 20 9.610874974 1.035385779 0.646721575 0.458936066 0.322138959 0.824849029 0.694223756 0.025856298 0.841989254 0.148609101 0.011416740 0.815211786 0.501217451 0.172959097 0.818209902 0.818209831 0.100725642 0.470469125 0.342188059 0.160940093 0.560559943
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 13 0
# 0 0 1
# 0 39 1
# 1 19 1