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74_3_2719860 Dupes Run TOTOPOL

Structure Data

Name

74_3_2719860

Type Code

AEL

Spacegroup

I m m a

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

19.587

UC volume (Å³)

2042.200

avg. TD₁₀

905

Lattice Parameters

18.740

8.224

13.251

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 38 58 85 115 148 188 234 280 333 390 450 519
VS T1	4.6_{2}.6.6_{3}.6_{2}.6_{3}
CS T2	1 4 12 24 40 59 84 115 150 186 230 282 336 390 452 520
VS T2	6.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T3	1 4 11 21 37 59 85 114 150 189 232 279 331 390 455 519
VS T3	4.6_{2}.6.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
5.54	4.56	1.67

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_2719860_bgbmin.cif
# energy = 0.018003
#FD = 19.59 T-atoms/1000 Angstroms^3

_cell_length_a           18.7399
_cell_length_b           8.2238
_cell_length_c           13.2513
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21029 0.06375 0.61092
O O_11_1 0.18744 0.00000 0.50000
O O_11_2 0.18358 0.25000 0.62660
O O_12_1 0.29653 -0.05501 0.37723
O O_12_2 0.17359 0.05343 0.30565
Si Si2 0.15222 0.06500 0.18751
O O_22_1 0.16306 0.25000 0.14840
O O_23_1 0.06975 -0.01442 0.82535
Si Si3 0.00000 0.05464 0.88274
O O_33_1 0.00000 0.25000 0.87592
O O_33_2 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.018003

_iza_sc_FrameworkDensity = 19.586726

_iza_sc_avgTD10 = 903.800

loop_
_iza_sc_CoordinationSequence
1 4 11 21 37 59 85 114 150 189 232 279 331 390 455 519 
1 4 11 22 38 58 85 115 148 188 234 280 333 390 450 519 
1 4 12 24 40 59 84 115 150 186 230 282 336 390 452 520

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 26 18.739872454 8.223789607 13.251331845 0.210285387 0.063745985 0.610920672 0.152216796 0.065004249 0.187508796 0.054644631 0.882742429 0.187437183 0.183577867 0.626604591 0.296531839 -0.055014787 0.377234831 0.173588062 0.053430917 0.305651592 0.163056775 0.148402576 0.069753946 -0.014423413 0.825347808 0.875923813 0.018003160
# Graph Descriptor
# 74
# 3
# 0 0 13 
# 8
# 0 11 0
# 0 18 0
# 0 6 1
# 0 11 1
# 1 18 1
# 1 11 2
# 2 3 2
# 2 12 2