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146-2_2_60383 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_60383

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

21.048

UC volume (Å³)

285.063

avg. TD₁₀

980

Lattice Parameters

6.972

69.044

Topological Data

CS and VS

CS T1	1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566
VS T1	3.7.7.7.7_{2}.7_{2}

Topological Spheres data

D_i	D_f	D_sf
3.28	1.60	1.58

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_60383_bgbmin.cif
# energy = 0.007164
#FD = 21.05 T-atoms/1000 Angstroms^3

_cell_length_a           6.9716
_cell_length_b           6.9716
_cell_length_c           6.9716
_cell_angle_alpha        69.0444
_cell_angle_beta         69.0444
_cell_angle_gamma        69.0444
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_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 0.29625 0.49802 0.06560
O O_11_1 0.48608 0.28072 0.10104
O O_12_1 0.38131 0.70208 0.01865
O O_12_2 0.51880 0.86567 0.21679
Si Si2 0.57303 0.78909 0.00533
O O_22_1 0.98683 0.79428 0.60162

_iza_sc_Energy_eV_TO2 = 0.007164

_iza_sc_FrameworkDensity = 21.047603

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566 
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 20 6.971636892 1.205052578 0.296248850 0.498015989 0.065603139 0.573025171 0.789087612 0.005327596 0.486075985 0.280719427 0.101041222 0.381309939 0.702084148 0.018651843 0.518796960 0.865669422 0.216787226 0.986832910 0.794281857 0.601619722 0.007163962
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 18 1
# 1 25 1