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146-2_2_63776 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_63776

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.98

FD (T/1000 Å³)

29.826

UC volume (Å³)

201.168

avg. TD₁₀

980

Lattice Parameters

6.173

70.107

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
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_63776_bgbmin.cif
# energy = 0.975201
#FD = 29.83 T-atoms/1000 Angstroms^3

_cell_length_a           6.1729
_cell_length_b           6.1729
_cell_length_c           6.1729
_cell_angle_alpha        70.1069
_cell_angle_beta         70.1069
_cell_angle_gamma        70.1069
_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 0.72763 0.67710 0.30564
O O_11_1 0.83753 0.49945 0.49943
O O_12_1 0.72045 0.14626 0.00048
O O_12_2 0.66861 0.46725 0.24308
Si Si2 0.19919 0.80406 0.19916
O O_22_1 0.99917 0.32882 0.00054

_iza_sc_Energy_eV_TO2 = 0.975201

_iza_sc_FrameworkDensity = 29.826038

_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 6.172879954 1.223596385 0.727630610 0.677103690 0.305644591 0.199188010 0.804060543 0.199156148 0.837529006 0.499449698 0.499426754 0.720453928 0.146263471 0.000483127 0.668612285 0.467252301 0.243082054 0.999174766 0.328822457 0.000539553 0.975201491
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 7 1
# 0 33 1
# 1 20 1