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166_4_333826 Dupes Run TOTOPOL

Structure Data

Name

166_4_333826

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

20.892

UC volume (Å³)

6892.526

avg. TD₁₀

1024

Lattice Parameters

23.754

14.105

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 37 57 93 133 170 219 279 332 400 477 551 640
VS T1	4.10_{3}.5.6.6.7_{2}
CS T2	1 4 11 22 37 62 97 133 170 217 274 341 410 472 543 632
VS T2	4.10_{2}.5.6_{3}.6.6_{2}
CS T3	1 4 11 22 40 69 96 125 179 237 284 338 405 482 562 651
VS T3	4.7_{2}.5.6.5.6_{2}
CS T4	1 4 10 19 35 60 84 118 165 212 259 318 390 463 534 616
VS T4	4.6.4.6_{3}.5.6_{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_4_333826_bgbmin.cif
# energy = 0.999997
#FD = 20.89 T-atoms/1000 Angstroms^3

_cell_length_a           23.7542
_cell_length_b           23.7542
_cell_length_c           14.1048
_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 0.31673 0.38163 0.05200
O O_11_1 0.36849 0.36849 0.00000
O O_11_2 0.33333 0.40371 0.16667
O O_12_1 0.32574 0.24443 -0.02782
O O_13_1 0.43153 0.31558 0.02077
Si Si2 0.26693 0.19989 0.04509
O O_22_1 0.22219 0.22219 0.00000
O O_22_2 0.24107 0.12054 0.03277
O O_24_1 0.22587 0.22330 0.11397
Si Si3 0.40934 0.26270 0.10746
O O_33_1 0.33333 0.23508 0.16667
O O_33_2 0.40002 0.20001 0.05349
O O_34_1 0.18222 0.14455 0.17728
Si Si4 0.14802 0.16744 0.10114
O O_44_1 0.12233 0.12233 0.00000
O O_44_2 0.09201 0.18403 0.14382

_iza_sc_Energy_eV_TO2 = 0.999997

_iza_sc_FrameworkDensity = 20.892184

_iza_sc_avgTD10 = 1022.750

loop_
_iza_sc_CoordinationSequence
1 4 11 24 37 57 93 133 170 219 279 332 400 477 551 640 
1 4 10 19 35 60 84 118 165 212 259 318 390 463 534 616 
1 4 11 22 40 69 96 125 179 237 284 338 405 482 562 651 
1 4 11 22 37 62 97 133 170 217 274 341 410 472 543 632

loop_
_iza_sc_VertexSymbols
4.10_{3}.5.6.6.7_{2}
4.6.4.6_{3}.5.6_{2}
4.7_{2}.5.6.5.6_{2}
4.10_{2}.5.6_{3}.6.6_{2}

#MMJT_TO_anneal_parms 37 23.754168048 14.104846488 0.316727192 0.381626455 0.051998527 0.266927596 0.199886410 0.045094120 0.409344942 0.262703251 0.107464786 0.148022938 0.167439437 0.101142248 0.368486858 0.403709771 0.325741066 0.244431244 -0.027819447 0.431526967 0.315579447 0.020765906 0.222191276 0.120536272 0.032765416 0.225871298 0.223302869 0.113973864 0.235080820 0.200007534 0.053485033 0.182222145 0.144546347 0.177277657 0.122326496 0.184028686 0.143820143 0.999997266
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 20 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 37 1
# 1 0 3
# 2 20 2
# 2 37 2
# 2 20 3
# 3 7 3
# 3 35 3