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166_4_1343217 Dupes Run TOTOPOL

Structure Data

Name

166_4_1343217

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.55

FD (T/1000 Å³)

20.165

UC volume (Å³)

3868.183

avg. TD₁₀

996

Lattice Parameters

14.811

20.360

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 36 60 88 120 167 208 268 337 385 462 548 631
VS T1	4.5.4.7.4.8
CS T2	1 4 10 20 40 65 90 138 162 205 281 342 409 475 521 623
VS T2	4.5.4.5.7_{2}.9
CS T3	1 4 10 22 38 58 86 128 172 222 248 313 407 476 573 624
VS T3	4.8.4.8.9.0
CS T4	1 4 12 24 36 60 108 141 168 217 269 379 444 438 516 630
VS T4	5.8_{2}.5.8_{2}.5.8_{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 1.014

data_166_4_1343217_bgbmin.cif
# energy = 0.554058
#FD = 20.16 T-atoms/1000 Angstroms^3

_cell_length_a           14.8114
_cell_length_b           14.8114
_cell_length_c           20.3603
_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 0.33079 0.26723 0.08877
O O_11_1 0.33333 0.25695 0.16667
O O_11_2 0.32984 0.16492 0.05600
O O_13_1 0.43136 0.37712 0.06697
O O_14_1 0.22642 0.27261 0.07252
Si Si2 0.00000 0.00000 0.07922
O O_22_1 0.00000 0.00000 0.00000
O O_24_1 0.05783 0.11567 0.10904
Si Si3 0.49766 0.50234 0.07957
O O_33_1 0.50000 0.50000 0.00000
O O_34_1 0.53431 0.46569 0.14447
Si Si4 0.11729 0.23458 0.11111

_iza_sc_Energy_eV_TO2 = 0.554058

_iza_sc_FrameworkDensity = 20.164511

_iza_sc_avgTD10 = 994.538

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 88 120 167 208 268 337 385 462 548 631 
1 4 12 24 36 60 108 141 168 217 269 379 444 438 516 630 
1 4 10 22 38 58 86 128 172 222 248 313 407 476 573 624 
1 4 10 20 40 65 90 138 162 205 281 342 409 475 521 623

loop_
_iza_sc_VertexSymbols
4.5.4.7.4.8
5.8_{2}.5.8_{2}.5.8_{2}
4.8.4.8.9.0
4.5.4.5.7_{2}.9

#MMJT_TO_anneal_parms 23 14.811399511 20.360295505 0.330794590 0.267226409 0.088773940 0.079216872 0.502341174 0.079569643 0.234581381 0.111110207 0.256947870 0.164922332 0.055999288 0.431357393 0.377115046 0.066965201 0.226417553 0.272606688 0.072519243 0.115665261 0.109043035 0.465694191 0.144471766 0.554057606
# Graph Descriptor
# 166
# 4
# 0 1 10 11 
# 8
# 0 20 0
# 0 37 0
# 0 0 2
# 0 0 3
# 1 7 1
# 1 0 3
# 2 7 2
# 2 20 3