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166_4_787307 Dupes Run TOTOPOL

Structure Data

Name

166_4_787307

Type Code

RWY

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

7.810

UC volume (Å³)

18439.089

avg. TD₁₀

411

Lattice Parameters

25.981

31.542

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 12 17 28 38 52 64 84 104 124 143 172 198 228
VS T1	3.8.3.12.3.12

Topological Spheres data

D_i	D_f	D_sf
15.36	6.49	6.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_787307_bgbmin.cif
# energy = 0.069702
#FD = 7.81 T-atoms/1000 Angstroms^3

_cell_length_a           25.9814
_cell_length_b           25.9814
_cell_length_c           31.5416
_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 0.38708 0.34527 0.04086
O O_11_1 0.35617 0.35617 0.00000
O O_12_1 0.34626 0.33263 0.08333
O O_13_1 0.45269 0.40291 0.05052
O O_14_1 0.39575 0.28765 0.03379
Si Si2 0.37508 0.32055 0.12568
O O_22_1 0.33333 0.30904 0.16667
O O_23_1 0.44098 0.37877 0.13264
O O_24_1 0.38405 0.26353 0.11590
Si Si3 0.48504 0.39299 0.09187
O O_33_1 0.54959 0.45041 0.10076
O O_34_1 0.49049 0.33380 0.08309
Si Si4 0.42627 0.27403 0.07443
O O_44_1 0.43439 0.21719 0.06545

_iza_sc_Energy_eV_TO2 = 0.069702

_iza_sc_FrameworkDensity = 7.809514

_iza_sc_avgTD10 = 410.000

loop_
_iza_sc_CoordinationSequence
1 4 6 12 17 28 38 52 64 84 104 124 143 172 198 228 
1 4 6 12 17 28 38 52 64 84 104 124 143 172 198 228 
1 4 6 12 17 28 38 52 64 84 104 124 143 172 198 228 
1 4 6 12 17 28 38 52 64 84 104 124 143 172 198 228

loop_
_iza_sc_VertexSymbols
3.8.3.12.3.12
3.8.3.12.3.12
3.8.3.12.3.12
3.8.3.12.3.12

#MMJT_TO_anneal_parms 38 25.981365452 31.541614145 0.387083574 0.345269233 0.040860047 0.375084708 0.320551614 0.125682424 0.485042054 0.392991009 0.091868661 0.426274692 0.274027071 0.074431708 0.356166010 0.346260051 0.332629537 0.083328491 0.452691105 0.402907888 0.050522347 0.395752506 0.287653096 0.033788727 0.309040937 0.440981118 0.378768887 0.132636615 0.384045307 0.263528775 0.115895692 0.450414438 0.100763274 0.490490098 0.333800465 0.083094820 0.217194252 0.065445344 0.069701535
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 10
# 0 7 0
# 0 0 1
# 0 0 2
# 0 0 3
# 1 20 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 0 3
# 3 37 3