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166_5_60486479 Dupes Run TOTOPOL

Structure Data

Name

166_5_60486479

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.89

FD (T/1000 Å³)

26.434

UC volume (Å³)

6809.295

avg. TD₁₀

942

Lattice Parameters

19.950

19.755

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542
VS T1	4.6_{2}.6.6_{2}.6.6_{2}
CS T2	1 4 12 24 38 60 88 120 158 196 238 292 348 408 474 540
VS T2	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{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_5_60486479_bgbmin.cif
# energy = 0.894066
#FD = 26.43 T-atoms/1000 Angstroms^3

_cell_length_a           19.9503
_cell_length_b           19.9503
_cell_length_c           19.7548
_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 0.23691 0.19397 0.05667
O O_11_1 0.17025 0.17025 0.00000
O O_11_2 0.23942 0.11971 0.07662
O O_12_1 0.25017 0.31892 -0.02047
O O_13_1 0.21721 0.21991 0.12898
Si Si2 0.33229 0.39298 0.00000
O O_23_1 0.33996 0.44263 -0.07165
O O_24_1 0.39369 0.38907 -0.06127
O O_25_1 0.28863 0.44040 -0.00013
Si Si3 0.49632 0.33440 0.13592
O O_33_1 0.58616 0.41384 0.14640
O O_33_2 0.50023 0.25012 0.13262
Si Si4 0.38969 0.46352 0.10685
O O_44_1 0.33333 0.41450 0.16667
O O_44_2 0.47682 0.52318 0.13469
O O_45_1 0.51529 0.35162 -0.07747
Si Si5 0.52985 0.33604 0.00001
O O_55_1 0.57666 0.42334 0.02348
O O_55_2 0.57371 0.28685 0.00437

_iza_sc_Energy_eV_TO2 = 0.894066

_iza_sc_FrameworkDensity = 26.434477

_iza_sc_avgTD10 = 940.600

loop_
_iza_sc_CoordinationSequence
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542 
1 4 12 24 38 60 88 120 158 196 238 292 348 408 474 540 
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542 
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542 
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 49 19.950292554 19.754798865 0.236911559 0.193969594 0.056672342 0.332292690 0.392981844 0.000002122 0.496318215 0.334398520 0.135918893 0.389687925 0.463515225 0.106846256 0.529853709 0.336040317 0.000005164 0.170249702 0.119710647 0.076619100 0.250174475 0.318923861 -0.020472020 0.217209156 0.219912725 0.128976414 0.339962236 0.442634410 -0.071646261 0.393688311 0.389068820 -0.061269033 0.288625538 0.440397999 -0.000134567 0.413844639 0.146395433 0.250115693 0.132618655 0.414503181 0.523180098 0.134693360 0.515291709 0.351620926 -0.077473042 0.423337564 0.023484728 0.286852853 0.004366715 0.894066393
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 37 0
# 0 7 1
# 0 20 2
# 1 7 2
# 1 7 3
# 1 7 4
# 2 34 2
# 2 37 2
# 3 20 3
# 3 34 3
# 3 7 4
# 4 34 4
# 4 37 4