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87_3_2591888 Dupes Run TOTOPOL

Structure Data

Name

87_3_2591888

Type Code

n/a

Spacegroup

I 4/m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

19.208

UC volume (Å³)

1874.245

avg. TD₁₀

862

Lattice Parameters

9.728

19.805

90.000

Topological Data

CS and VS

CS T1	1 4 8 20 40 54 80 108 144 188 214 268 316 380 452 470
VS T1	4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}
CS T2	1 4 10 19 35 54 82 109 142 180 223 274 315 367 437 502
VS T2	4_{2}.6_{2}.6_{3}.8_{3}.6_{3}.8_{3}
CS T3	1 4 10 21 34 57 77 111 146 176 225 262 322 383 424 505
VS T3	4.6.4.6.4.8_{4}

Topological Spheres data

D_i	D_f	D_sf
5.19	3.02	2.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_87_3_2591888_bgbmin.cif
# energy = 0.001105
#FD = 19.21 T-atoms/1000 Angstroms^3

_cell_length_a           9.7280
_cell_length_b           9.7280
_cell_length_c           19.8052
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m'
_symmetry_Int_Tables_number 87

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33415 0.15256 0.07627
O O_11_1 0.27693 0.17335 0.00000
O O_12_1 0.26633 0.26675 0.12570
O O_12_2 0.49985 0.16959 0.07666
O O_12_3 -0.00023 0.29413 0.10297
Si Si2 0.13808 0.37299 0.12716
O O_23_1 0.11772 0.43089 0.20308
Si Si3 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.001105

_iza_sc_FrameworkDensity = 19.207636

_iza_sc_avgTD10 = 860.556

loop_
_iza_sc_CoordinationSequence
1 4 10 19 35 54 82 109 142 180 223 274 315 367 437 502 
1 4 10 21 34 57 77 111 146 176 225 262 322 383 424 505 
1 4 8 20 40 54 80 108 144 188 214 268 316 380 452 470

loop_
_iza_sc_VertexSymbols
4_{2}.6_{2}.6_{3}.8_{3}.6_{3}.8_{3}
4.6.4.6.4.8_{4}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 22 9.728030615 19.805177198 0.334152741 0.152562023 0.076274549 0.138082329 0.372986019 0.127160711 0.276925536 0.173348320 0.266325406 0.266752177 0.125704922 0.499852821 0.169586338 0.076659128 -0.000229354 0.294134788 0.102966159 0.117722652 0.430887829 0.203076245 0.001104692
# Graph Descriptor
# 87
# 3
# 0 0 12 
# 5
# 0 14 0
# 0 0 1
# 0 6 1
# 0 7 1
# 1 0 2