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166_4_605016 Dupes Run TOTOPOL

Structure Data

Name

166_4_605016

Type Code

SBT

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

15.948

UC volume (Å³)

9029.442

avg. TD₁₀

618

Lattice Parameters

17.244

35.062

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 24 35 53 77 104 130 153 178 213 262 320 375
VS T1	4.6.4.6.4.8_{7}
CS T2	1 4 9 16 25 38 58 84 111 135 157 182 215 259 313 369
VS T2	4.4.4.6.6.12
CS T3	1 4 9 17 27 39 55 75 100 127 156 192 228 264 307 350
VS T3	4.4.4.8.6.6_{2}
CS T4	1 4 9 17 28 41 56 75 100 127 157 195 232 268 311 353
VS T4	4.4.4.12_{6}.6_{2}.8_{4}

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_4_605016_bgbmin.cif
# energy = 0.658850
#FD = 15.95 T-atoms/1000 Angstroms^3

_cell_length_a           17.2443
_cell_length_b           17.2443
_cell_length_c           35.0622
_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 0.17905 0.17901 0.04604
O O_11_1 0.18231 0.18231 0.00000
O O_11_2 0.08133 0.16265 0.05971
O O_11_3 0.19307 0.09653 0.06070
O O_12_1 0.26034 0.27856 0.06269
Si Si2 0.24555 0.31371 0.10442
O O_22_1 0.17616 0.35231 0.09864
O O_23_1 0.34143 0.38947 0.12576
O O_24_1 0.19190 0.21798 0.12658
Si Si3 0.26657 0.35444 0.16667
O O_33_1 0.33333 0.45993 0.16667
O O_33_2 0.17286 0.34572 0.17502
O O_34_1 0.41024 0.34272 0.14512
Si Si4 0.49045 0.33618 0.16432
O O_44_1 0.58794 0.41206 0.14784
O O_44_2 0.47351 0.23676 0.16062

_iza_sc_Energy_eV_TO2 = 0.658850

_iza_sc_FrameworkDensity = 15.947765

_iza_sc_avgTD10 = 617.250

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 38 58 84 111 135 157 182 215 259 313 369 
1 4 9 17 27 39 55 75 100 127 156 192 228 264 307 350 
1 4 9 17 28 41 56 75 100 127 157 195 232 268 311 353 
1 4 9 16 24 35 53 77 104 130 153 178 213 262 320 375

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.4.4.8.6.6_{2}
4.4.4.12_{6}.6_{2}.8_{4}
4.6.4.6.4.8_{7}

#MMJT_TO_anneal_parms 40 17.244331470 35.062212097 0.179051095 0.179010184 0.046039412 0.245554124 0.313709739 0.104424736 0.266569570 0.354436206 0.166666464 0.490454763 0.336176793 0.164317863 0.182312289 0.162653309 0.059710405 0.096534643 0.060700627 0.260336008 0.278559199 0.062687825 0.352311250 0.098644590 0.341433104 0.389468454 0.125757461 0.191899497 0.217984584 0.126583254 0.459934121 0.345722753 0.175018205 0.410241233 0.342720750 0.145119383 0.412059310 0.147841785 0.236757404 0.160620840 0.658850030
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 35 1
# 1 20 2
# 1 20 3
# 2 20 2
# 2 35 2
# 2 20 3
# 3 34 3
# 3 37 3