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146-2_2_60155 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_60155

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.88

FD (T/1000 Å³)

31.882

UC volume (Å³)

188.190

avg. TD₁₀

1364

Lattice Parameters

5.999

71.410

Topological Data

CS and VS

CS T1	1 4 10 26 46 82 120 176 230 302 366 462 536 656 736 884
VS T1	3.7.7.7.7_{2}.7_{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_146-2_2_60155_bgbmin.cif
# energy = 0.877587
#FD = 31.88 T-atoms/1000 Angstroms^3

_cell_length_a           5.9989
_cell_length_b           5.9989
_cell_length_c           5.9989
_cell_angle_alpha        71.4102
_cell_angle_beta         71.4102
_cell_angle_gamma        71.4102
_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 0.65638 0.77654 0.33236
O O_11_1 0.85240 0.57374 0.46112
O O_12_1 0.63463 0.54471 0.22796
O O_12_2 0.14654 0.71999 0.04156
Si Si2 0.82461 0.26661 0.15955
O O_22_1 0.34858 0.96025 0.06206

_iza_sc_Energy_eV_TO2 = 0.877587

_iza_sc_FrameworkDensity = 31.881941

_iza_sc_avgTD10 = 1363.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 46 82 120 176 230 302 366 462 536 656 736 884 
1 4 10 26 46 82 120 176 230 302 366 462 536 656 736 884

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 5.998943018 1.246343727 0.656375151 0.776537359 0.332357472 0.824614056 0.266608429 0.159553851 0.852403674 0.573735701 0.461115473 0.634629566 0.544707393 0.227963068 0.146543217 0.719994880 0.041555696 0.348576912 0.960254897 0.062060075 0.877587385
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 3 1
# 1 29 1