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166_4_1348536 Dupes Run TOTOPOL

Structure Data

Name

166_4_1348536

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.83

FD (T/1000 Å³)

20.496

UC volume (Å³)

3805.665

avg. TD₁₀

927

Lattice Parameters

13.348

24.665

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 18 30 60 96 117 144 195 264 294 351 436 503 583
VS T1	6.6_{6}.6.6_{6}.6.6_{6}
CS T2	1 4 9 18 36 58 80 114 154 196 240 287 360 426 480 564
VS T2	4.6_{2}.4.9.4.9_{3}
CS T3	1 4 10 20 36 54 84 124 153 196 249 309 356 409 506 585
VS T3	4.9_{3}.4.9_{3}.6.9_{2}
CS T4	1 4 10 20 36 62 90 114 156 210 245 301 363 437 507 559
VS T4	4.6_{3}.4.6_{3}.6_{2}.9_{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_1348536_bgbmin.cif
# energy = 0.833504
#FD = 20.50 T-atoms/1000 Angstroms^3

_cell_length_a           13.3479
_cell_length_b           13.3479
_cell_length_c           24.6646
_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 0.31129 0.26394 0.10712
O O_11_1 0.33333 0.25509 0.16667
O O_11_2 0.24722 0.12361 0.08897
O O_13_1 0.44292 0.34644 0.07906
O O_14_1 0.24336 0.32784 0.13197
Si Si2 0.33333 0.66667 0.11222
O O_22_1 0.33333 0.66667 0.16667
O O_24_1 0.26300 0.52600 0.12348
Si Si3 0.51676 0.48324 0.06341
O O_33_1 0.50000 0.50000 0.00000
O O_34_1 0.46278 0.53722 0.10014
Si Si4 0.46312 0.53688 0.16667

_iza_sc_Energy_eV_TO2 = 0.833504

_iza_sc_FrameworkDensity = 20.495895

_iza_sc_avgTD10 = 926.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 58 80 114 154 196 240 287 360 426 480 564 
1 4 12 18 30 60 96 117 144 195 264 294 351 436 503 583 
1 4 10 20 36 54 84 124 153 196 249 309 356 409 506 585 
1 4 10 20 36 62 90 114 156 210 245 301 363 437 507 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.9.4.9_{3}
6.6_{6}.6.6_{6}.6.6_{6}
4.9_{3}.4.9_{3}.6.9_{2}
4.6_{3}.4.6_{3}.6_{2}.9_{2}

#MMJT_TO_anneal_parms 23 13.347866984 24.664558213 0.311291400 0.263943766 0.107122168 0.112220968 0.483241850 0.063406465 0.536882468 0.166666500 0.255092126 0.123609180 0.088970950 0.442919351 0.346444172 0.079058719 0.243360104 0.327836864 0.131966676 0.526000894 0.123478556 0.537220013 0.100139883 0.833504153
# Graph Descriptor
# 166
# 4
# 0 3 10 10 
# 8
# 0 20 0
# 0 37 0
# 0 0 2
# 0 20 3
# 1 9 1
# 1 9 3
# 2 7 2
# 2 0 3