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161-2_2_226806 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_226806

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

190.041

UC volume (Å³)

8.662

avg. TD₁₀

1698

Lattice Parameters

20.595

1.939

Topological Data

CS and VS

CS T1	1 4 10 24 46 85 143 206 296 382 500 608 757 888 1068 1222
VS T1	4.7_{2}.4.7_{3}.7.12_{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 1.009

data_161-2_2_226806_bgbmin.cif
# energy = 0.630469
#FD = 190.04 T-atoms/1000 Angstroms^3

_cell_length_a           20.5954
_cell_length_b           20.5954
_cell_length_c           20.5954
_cell_angle_alpha        1.9390
_cell_angle_beta         1.9390
_cell_angle_gamma        1.9390
_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 0.66373 0.04494 0.01730
O O_11_1 0.66646 0.26692 0.07983
O O_12_1 0.50237 0.49438 0.19961
O O_12_2 0.72727 0.28743 0.15576
Si Si2 0.57050 0.14395 0.08594
O O_22_1 0.91007 0.38887 0.18495

_iza_sc_Energy_eV_TO2 = 0.630469

_iza_sc_FrameworkDensity = 190.040633

_iza_sc_avgTD10 = 1697.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 85 143 206 296 382 500 608 757 888 1068 1222 
1 4 10 24 46 85 143 206 296 382 500 608 757 888 1068 1222

loop_
_iza_sc_VertexSymbols
4.7_{2}.4.7_{3}.7.12_{2}
4.7_{2}.4.7_{3}.7.12_{2}

#MMJT_TO_anneal_parms 20 20.595357156 0.033842547 0.663733822 0.044937261 0.017300150 0.570496124 0.143951643 0.085940566 0.666456722 0.266921959 0.079832915 0.502373558 0.494376705 0.199614312 0.727273536 0.287430827 0.155755679 0.910070795 0.388868437 0.184951804 0.630468521
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 43 0
# 0 15 1
# 0 43 1
# 1 43 1