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166_4_977271 Dupes Run TOTOPOL

Structure Data

Name

166_4_977271

Type Code

RHO

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

18.973

UC volume (Å³)

7589.692

avg. TD₁₀

642

Lattice Parameters

19.849

22.244

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362
VS T1	4.4.4.6.8.8

Topological Spheres data

D_i	D_f	D_sf
8.13	2.40	2.20

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_977271_bgbmin.cif
# energy = 0.168785
#FD = 18.97 T-atoms/1000 Angstroms^3

_cell_length_a           19.8493
_cell_length_b           19.8493
_cell_length_c           22.2435
_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 0.15980 0.15585 0.16666
O O_11_1 0.07424 0.14847 0.15765
O O_11_2 0.15968 0.07984 0.14022
O O_12_1 0.22747 0.23226 0.13720
O O_13_1 0.18439 0.16869 0.23889
Si Si2 0.22692 0.31089 0.15248
O O_22_1 0.14934 0.29869 0.12401
O O_24_1 0.29074 0.38070 0.11760
O O_24_2 0.23360 0.33186 0.22408
Si Si3 0.41429 0.28644 0.04113
O O_33_1 0.38929 0.19464 0.02409
O O_34_1 0.34030 0.29918 0.05789
O O_34_2 0.44025 0.34452 -0.01724
Si Si4 0.35266 0.38809 0.07216

_iza_sc_Energy_eV_TO2 = 0.168785

_iza_sc_FrameworkDensity = 18.973092

_iza_sc_avgTD10 = 641.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362 
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362 
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362 
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8
4.4.4.6.8.8
4.4.4.6.8.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 40 19.849313138 22.243482752 0.159797631 0.155852110 0.166663963 0.226918172 0.310885607 0.152476907 0.414285524 0.286440271 0.041134469 0.352660645 0.388095000 0.072160828 0.148472813 0.157653932 0.079837642 0.140218799 0.227469751 0.232259368 0.137198678 0.184391623 0.168686544 0.238890797 0.298688017 0.124009922 0.290742268 0.380704944 0.117596823 0.233601050 0.331858889 0.224077071 0.194643556 0.024092317 0.340298209 0.299176337 0.057888631 0.440253969 0.344516622 -0.017243388 0.168784999
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 10
# 0 35 0
# 0 37 0
# 0 0 1
# 0 20 2
# 1 35 1
# 1 0 3
# 1 20 3
# 2 37 2
# 2 0 3
# 2 7 3