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146-2_2_60637 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_60637

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.35

FD (T/1000 Å³)

23.979

UC volume (Å³)

250.212

avg. TD₁₀

980

Lattice Parameters

6.784

66.172

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_60637_bgbmin.cif
# energy = 0.353449
#FD = 23.98 T-atoms/1000 Angstroms^3

_cell_length_a           6.7840
_cell_length_b           6.7840
_cell_length_c           6.7840
_cell_angle_alpha        66.1722
_cell_angle_beta         66.1722
_cell_angle_gamma        66.1722
_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 0.43007 0.40152 0.01398
O O_11_1 0.50719 0.17314 0.17313
O O_12_1 0.62582 0.48797 0.00002
O O_12_2 0.79956 0.47495 0.31090
Si Si2 0.76140 0.59808 0.05220
O O_22_1 0.85559 1.00000 0.60384

_iza_sc_Energy_eV_TO2 = 0.353449

_iza_sc_FrameworkDensity = 23.979371

_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 6.784026152 1.154923124 0.430068363 0.401523939 0.013975509 0.761401769 0.598083114 0.052201935 0.507193805 0.173142532 0.173132312 0.625822892 0.487972294 0.000015015 0.799563007 0.474946958 0.310902998 0.855592337 0.999997821 0.603844380 0.353448912
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 34 1
# 1 25 1