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141_4_632648 Dupes Run TOTOPOL

Structure Data

Name

141_4_632648

Type Code

n/a

Spacegroup

141

I 41/a m d:1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.688

UC volume (Å³)

6849.396

avg. TD₁₀

868

Lattice Parameters

19.542

17.936

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498
VS T1	4.8_{2}.6.6_{3}.6.6_{3}
CS T2	1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502
VS T2	4.6_{2}.4.8_{2}.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
4.70	3.49	3.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_141_4_632648_bgbmin.cif
# energy = 0.013684
#FD = 18.69 T-atoms/1000 Angstroms^3

_cell_length_a           19.5418
_cell_length_b           19.5418
_cell_length_c           17.9359
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32082 0.32014 0.08638
O O_11_1 0.34639 0.25000 0.12500
O O_11_2 0.30380 0.30380 0.00000
O O_12_1 0.25284 0.15114 0.12155
O O_13_1 0.38135 0.37649 0.09163
Si Si2 0.17918 0.17599 0.09015
O O_22_1 0.16118 0.25000 0.12500
O O_22_2 0.18190 0.18190 0.00000
O O_24_1 0.12024 0.37757 0.13532
Si Si3 0.41780 0.07910 0.09345
O O_33_1 0.39513 0.00000 0.10245
O O_33_2 0.50000 0.08576 0.10094
O O_34_1 0.39412 0.10672 0.01211
Si Si4 0.08238 0.42035 0.06967
O O_44_1 0.10249 0.50000 0.07852
O O_44_2 0.00000 0.41126 0.07704

_iza_sc_Energy_eV_TO2 = 0.013684

_iza_sc_FrameworkDensity = 18.687763

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502 
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502

loop_
_iza_sc_VertexSymbols
4.8_{2}.6.6_{3}.6.6_{3}
4.8_{2}.6.6_{3}.6.6_{3}
4.6_{2}.4.8_{2}.4.8_{2}
4.6_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 38 19.541808288 17.935899085 0.320822578 0.320137796 0.086383918 0.179180880 0.175986634 0.090147198 0.417798630 0.079096712 0.093453120 0.082378341 0.420353086 0.069674622 0.346387771 0.303804035 0.252841343 0.151143755 0.121552078 0.381351326 0.376485041 0.091634357 0.161176024 0.181902258 0.120235213 0.377566629 0.135321295 0.395126005 0.102446213 0.085763668 0.100936460 0.394124487 0.106720270 0.012114949 0.102494734 0.078521386 0.411264420 0.077042266 0.013683951
# Graph Descriptor
# 141
# 4
# 0 0 0 0 
# 12
# 0 9 0
# 0 10 0
# 0 9 1
# 0 9 2
# 1 9 1
# 1 10 1
# 1 9 3
# 2 23 2
# 2 26 2
# 2 10 3
# 3 24 3
# 3 25 3