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166-2_2_21783 Dupes Run TOTOPOL

Structure Data

Name

166-2_2_21783

Type Code

ATO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

19.270

UC volume (Å³)

1245.455

avg. TD₁₀

895

Lattice Parameters

12.411

112.967

Topological Data

CS and VS

CS T1	1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515
VS T1	4.6_{2}.6.6_{2}.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
6.53	5.12	1.67

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_166-2_2_21783_bgbmin.cif
# energy = 0.197356
#FD = 19.27 T-atoms/1000 Angstroms^3

_cell_length_a           12.4112
_cell_length_b           12.4112
_cell_length_c           12.4112
_cell_angle_alpha        112.9672
_cell_angle_beta         112.9672
_cell_angle_gamma        112.9672
_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 0.57091 0.41914 0.11005
O O_11_1 0.71595 0.50000 0.28405
O O_11_2 0.61193 0.38807 0.00000
O O_11_3 0.53212 0.53212 0.12706
O O_12_1 0.75525 0.58685 0.00009
Si Si2 0.91493 0.62269 0.06678
O O_22_1 0.91780 0.50000 0.08220
O O_22_2 0.77081 0.22919 0.00000
O O_22_3 0.34715 0.02006 0.02006

_iza_sc_Energy_eV_TO2 = 0.197356

_iza_sc_FrameworkDensity = 19.270303

_iza_sc_avgTD10 = 894.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 19 12.411157985 1.971650128 0.570905944 0.419140310 0.110052580 0.914925533 0.622685602 0.066777651 0.284047501 0.388065364 0.532118478 0.127055597 0.755248223 0.586848259 0.000088666 0.082196304 0.229186985 0.347153907 0.020057293 0.197355685
# Graph Descriptor
# 166-2
# 2
# 0 0 
# 7
# 0 29 0
# 0 34 0
# 0 79 0
# 0 34 1
# 1 29 1
# 1 47 1
# 1 75 1