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166_5_42343026 Dupes Run TOTOPOL

Structure Data

Name

166_5_42343026

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.81

FD (T/1000 Å³)

21.934

UC volume (Å³)

8206.306

avg. TD₁₀

721

Lattice Parameters

21.725

20.076

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414
VS T1	4.6_{2}.4.6_{3}.6.12

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_42343026_bgbmin.cif
# energy = 0.806994
#FD = 21.93 T-atoms/1000 Angstroms^3

_cell_length_a           21.7254
_cell_length_b           21.7254
_cell_length_c           20.0762
_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 0.46444 0.40547 0.05653
O O_11_1 0.41700 0.41700 0.00000
O O_11_2 0.54182 0.45818 0.03472
O O_12_1 0.46989 0.33553 0.05450
O O_13_1 0.21607 0.30279 0.20135
Si Si2 0.40511 0.26622 0.03486
O O_22_1 0.42198 0.21099 -0.00426
O O_24_1 0.35290 0.28245 0.00493
O O_25_1 0.35644 0.23417 0.08903
Si Si3 0.24756 0.36267 0.14463
O O_33_1 0.33333 0.41412 0.16667
O O_33_2 0.20248 0.40495 0.15059
O O_34_1 0.31998 0.22581 -0.07125
Si Si4 0.27587 0.21549 0.00000
O O_44_1 0.26274 0.13137 0.00931
O O_45_1 0.22552 0.22773 -0.06250
Si Si5 0.28275 0.21243 0.11542
O O_55_1 0.33333 0.27830 0.16667
O O_55_2 0.25369 0.12685 0.13829

_iza_sc_Energy_eV_TO2 = 0.806994

_iza_sc_FrameworkDensity = 21.934443

_iza_sc_avgTD10 = 720.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12

#MMJT_TO_anneal_parms 48 21.725354229 20.076200592 0.464440255 0.405473707 0.056530181 0.405110269 0.266224592 0.034857188 0.247562391 0.362671601 0.144627240 0.275866982 0.215491034 0.000000236 0.282749358 0.212430115 0.115417492 0.416995679 0.458181312 0.034724819 0.469894324 0.335533575 0.054503599 0.216068698 0.302789348 0.201347512 0.210989756 -0.004261433 0.352901194 0.282448969 0.004932542 0.356442718 0.234172262 0.089026054 0.414119896 0.404953147 0.150589997 0.319983160 0.225805184 -0.071245047 0.131371063 0.009309112 0.225522921 0.227732665 -0.062500817 0.278303958 0.126846120 0.138292248 0.806993746
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 0 1
# 0 20 2
# 1 37 1
# 1 0 3
# 1 0 4
# 2 20 2
# 2 35 2
# 2 7 3
# 3 37 3
# 3 7 4
# 4 20 4
# 4 37 4