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146-2_2_63717 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_63717

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.51

FD (T/1000 Å³)

25.246

UC volume (Å³)

237.668

avg. TD₁₀

980

Lattice Parameters

6.562

69.024

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_63717_bgbmin.cif
# energy = 0.507600
#FD = 25.25 T-atoms/1000 Angstroms^3

_cell_length_a           6.5623
_cell_length_b           6.5623
_cell_length_c           6.5623
_cell_angle_alpha        69.0238
_cell_angle_beta         69.0238
_cell_angle_gamma        69.0238
_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 0.97718 0.80451 0.53244
O O_11_1 0.71943 0.94762 0.56187
O O_12_1 0.76544 0.27129 0.13072
O O_12_2 0.61873 0.99999 0.00069
Si Si2 0.16017 0.55684 0.16013
O O_22_1 0.39069 0.38896 0.05602

_iza_sc_Energy_eV_TO2 = 0.507600

_iza_sc_FrameworkDensity = 25.245544

_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 6.562280137 1.204692925 0.977179392 0.804514837 0.532436655 0.160174169 0.556843489 0.160134613 0.719428983 0.947615551 0.561870785 0.765440144 0.271286083 0.130724243 0.618730519 0.999987323 0.000689714 0.390688927 0.388957052 0.056022248 0.507599770
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 7 1
# 0 26 1
# 1 17 1