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166_5_44293397 Dupes Run TOTOPOL

Structure Data

Name

166_5_44293397

Type Code

ATO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

24.967

UC volume (Å³)

7209.632

avg. TD₁₀

895

Lattice Parameters

20.564

19.687

90.000

120.000

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
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_44293397_bgbmin.cif
# energy = 0.658171
#FD = 24.97 T-atoms/1000 Angstroms^3

_cell_length_a           20.5635
_cell_length_b           20.5635
_cell_length_c           19.6874
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46420 0.37650 0.02687
O O_11_1 0.40140 0.40140 0.00000
O O_11_2 0.54545 0.45455 0.03601
O O_12_1 0.33281 0.47456 0.03755
O O_13_1 0.21987 0.20692 0.23593
Si Si2 0.28257 0.42653 0.10191
O O_22_1 0.33333 0.43015 0.16667
O O_22_2 0.23024 0.46047 0.12460
O O_24_1 0.23165 0.34227 0.07687
Si Si3 0.26948 0.20690 0.16667
O O_33_1 0.22277 0.11138 0.15172
O O_34_1 0.25138 0.27269 0.15474
O O_35_1 0.33068 0.22951 0.23138
Si Si4 0.19173 0.26064 0.11235
O O_44_1 0.12200 0.24400 0.15858
O O_45_1 0.18228 0.18698 0.07442
Si Si5 0.26491 0.20452 0.04775
O O_55_1 0.27395 0.27395 0.00000
O O_55_2 0.25439 0.12720 0.01107

_iza_sc_Energy_eV_TO2 = 0.658171

_iza_sc_FrameworkDensity = 24.966682

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

#MMJT_TO_anneal_parms 48 20.563471458 19.687391358 0.464202364 0.376497565 0.026871869 0.282570337 0.426534358 0.101905012 0.269481842 0.206896678 0.166666550 0.191726959 0.260639521 0.112352256 0.264914406 0.204518040 0.047749809 0.401399471 0.454547846 0.036005614 0.332805063 0.474563262 0.037546468 0.219869855 0.206922556 0.235932699 0.430147325 0.460471833 0.124603851 0.231645531 0.342267623 0.076865641 0.111383763 0.151717174 0.251380987 0.272688184 0.154739423 0.330680831 0.229506989 0.231379593 0.244003897 0.158575841 0.182282097 0.186976769 0.074423233 0.273949503 0.127196869 0.011069905 0.658171377
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 7 1
# 0 20 2
# 1 20 1
# 1 35 1
# 1 0 3
# 2 37 2
# 2 0 3
# 2 20 4
# 3 35 3
# 3 0 4
# 4 7 4
# 4 37 4