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166_5_77442945 Dupes Run TOTOPOL

Structure Data

Name

166_5_77442945

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

21.254

UC volume (Å³)

7621.931

avg. TD₁₀

932

Lattice Parameters

22.593

17.241

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 19 35 54 80 121 164 202 257 330 407 480 554 637
VS T1	4.6.4.8.4.10_{3}
CS T2	1 4 10 19 34 60 94 127 166 220 282 344 408 487 576 664
VS T2	4.4.6.6.6.10_{4}
CS T3	1 4 8 16 31 56 82 113 151 196 244 302 370 451 530 620
VS T3	3.8.3.10_{4}.6_{2}.0
CS T4	1 4 10 19 34 55 80 111 154 206 263 325 390 464 549 646
VS T4	4.4.6.8.6.10_{2}
CS T5	1 4 8 17 32 53 78 114 149 191 249 302 360 447 529 609
VS T5	3.4.6_{2}.8.6_{2}.10_{4}

Topological Spheres data

D_i	D_f	D_sf
6.47	1.01	1.01

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_77442945_bgbmin.cif
# energy = 0.263114
#FD = 21.25 T-atoms/1000 Angstroms^3

_cell_length_a           22.5933
_cell_length_b           22.5933
_cell_length_c           17.2415
_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 0.36113 0.37090 0.07803
O O_11_1 0.32278 0.32278 0.00000
O O_11_2 0.33333 0.34726 0.16667
O O_12_1 0.35157 0.43447 0.07048
O O_12_2 0.39325 0.44179 -0.07140
Si Si2 0.39107 0.48453 0.00418
O O_22_1 0.46699 0.53301 0.03509
O O_23_1 0.35334 0.52827 -0.01071
Si Si3 0.54255 0.33559 0.09585
O O_33_1 0.59264 0.40736 0.14158
O O_33_2 0.57821 0.28910 0.09098
O O_34_1 0.46603 0.29168 0.12857
Si Si4 0.25334 0.18811 0.13480
O O_44_1 0.33333 0.24086 0.16667
O O_44_2 0.25966 0.12983 0.09297
O O_45_1 0.20756 0.20307 0.06969
Si Si5 0.15469 0.15469 0.00000
O O_55_1 0.14964 0.07482 -0.00493

_iza_sc_Energy_eV_TO2 = 0.263114

_iza_sc_FrameworkDensity = 21.254448

_iza_sc_avgTD10 = 931.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 31 56 82 113 151 196 244 302 370 451 530 620 
1 4 8 17 32 53 78 114 149 191 249 302 360 447 529 609 
1 4 10 19 34 55 80 111 154 206 263 325 390 464 549 646 
1 4 9 19 35 54 80 121 164 202 257 330 407 480 554 637 
1 4 10 19 34 60 94 127 166 220 282 344 408 487 576 664

loop_
_iza_sc_VertexSymbols
3.8.3.10_{4}.6_{2}.0
3.4.6_{2}.8.6_{2}.10_{4}
4.4.6.8.6.10_{2}
4.6.4.8.4.10_{3}
4.4.6.6.6.10_{4}

#MMJT_TO_anneal_parms 43 22.593273622 17.241546593 0.361131261 0.370900181 0.078030909 0.391074304 0.484534206 0.004183616 0.542547826 0.335589472 0.095847900 0.253337133 0.188113795 0.134803643 0.154686777 0.322780497 0.347258504 0.351573128 0.434469983 0.070478944 0.393252107 0.441790008 -0.071401530 0.533007086 0.035087167 0.353342157 0.528273617 -0.010712047 0.407358020 0.141575439 0.289104599 0.090984326 0.466031010 0.291680494 0.128570698 0.240855329 0.129832434 0.092969254 0.207560599 0.203072892 0.069685726 0.074819925 -0.004927933 0.263114329
# Graph Descriptor
# 166
# 5
# 0 0 0 0 4 
# 13
# 0 7 0
# 0 20 0
# 0 0 1
# 0 7 1
# 1 34 1
# 1 7 2
# 2 34 2
# 2 37 2
# 2 20 3
# 3 20 3
# 3 37 3
# 3 0 4
# 4 25 4