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161-2_2_171444 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_171444

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.88

FD (T/1000 Å³)

17.472

UC volume (Å³)

686.811

avg. TD₁₀

795

Lattice Parameters

10.160

56.803

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_171444_bgbmin.cif
# energy = 0.878224
#FD = 17.47 T-atoms/1000 Angstroms^3

_cell_length_a           10.1597
_cell_length_b           10.1597
_cell_length_c           10.1597
_cell_angle_alpha        56.8029
_cell_angle_beta         56.8029
_cell_angle_gamma        56.8029
_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 0.99932 0.29002 0.28978
O O_11_1 0.88115 0.63440 0.63434
O O_12_1 0.95292 0.25977 0.17973
O O_12_2 0.76797 0.37761 0.00040
Si Si2 0.91620 0.22916 0.06325
O O_22_1 0.69446 0.55741 0.38865

_iza_sc_Energy_eV_TO2 = 0.878224

_iza_sc_FrameworkDensity = 17.471972

_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 10.159712544 0.991397885 0.999323793 0.290024350 0.289776924 0.916200027 0.229158765 0.063247929 0.881150553 0.634398817 0.634338242 0.952919246 0.259774647 0.179733173 0.767968474 0.377614664 0.000397131 0.694457329 0.557406314 0.388648311 0.878224128
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 22 0
# 0 0 1
# 0 43 1
# 1 22 1