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166_4_606230 Dupes Run TOTOPOL

Structure Data

Name

166_4_606230

Type Code

FAU

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.96

FD (T/1000 Å³)

27.758

UC volume (Å³)

5187.770

avg. TD₁₀

580

Lattice Parameters

18.025

18.438

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327
VS T1	4.4.4.6.6.12

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_606230_bgbmin.cif
# energy = 0.962476
#FD = 27.76 T-atoms/1000 Angstroms^3

_cell_length_a           18.0249
_cell_length_b           18.0249
_cell_length_c           18.4376
_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 0.15041 0.14720 0.07988
O O_11_1 0.12832 0.12832 0.00000
O O_11_2 0.09767 0.19534 0.10154
O O_11_3 0.12257 0.06128 0.12581
O O_12_1 0.24404 0.19009 0.04990
Si Si2 0.33058 0.24539 0.06766
O O_22_1 0.36237 0.18118 0.10065
O O_23_1 0.29678 0.38378 0.00908
O O_24_1 0.27257 0.27093 0.11709
Si Si3 0.33786 0.48732 0.00000
O O_33_1 0.43291 0.56709 0.03471
O O_33_2 0.25414 0.50829 -0.00439
O O_34_1 0.36714 0.46503 -0.08196
Si Si4 0.42764 0.40176 0.15321
O O_44_1 0.33333 0.39510 0.16667
O O_44_2 0.49803 0.50197 0.17367

_iza_sc_Energy_eV_TO2 = 0.962476

_iza_sc_FrameworkDensity = 27.757526

_iza_sc_avgTD10 = 579.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327 
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327 
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327 
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.4.4.6.6.12
4.4.4.6.6.12
4.4.4.6.6.12

#MMJT_TO_anneal_parms 40 18.024910033 18.437621227 0.150405039 0.147203796 0.079875353 0.330578033 0.245391843 0.067660376 0.337862588 0.487318616 0.000004979 0.427637329 0.401762792 0.153206661 0.128315981 0.195342432 0.101535965 0.061283799 0.125808641 0.244037449 0.190087513 0.049898956 0.181184038 0.100645042 0.296784596 0.383776038 0.009081690 0.272565044 0.270933009 0.117089184 0.567089802 0.034705255 0.508288123 -0.004394656 0.367140836 0.465033673 -0.081962774 0.395095102 0.501966073 0.173665803 0.962476032
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 37 1
# 1 7 2
# 1 20 3
# 2 34 2
# 2 35 2
# 2 7 3
# 3 20 3
# 3 34 3