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91_2_10651972 Dupes Run TOTOPOL

Structure Data

Name

91_2_10651972

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

21.341

UC volume (Å³)

562.298

avg. TD₁₀

1072

Lattice Parameters

5.195

20.834

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 45 67 102 133 184 224 285 337 408 470 555 631
VS T1	3.6.6.7.7.8
CS T2	1 4 10 24 42 68 94 134 172 228 278 342 402 476 544 630
VS T2	3.7.6.6.7.7

Topological Spheres data

D_i	D_f	D_sf
3.31	1.61	1.61

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_91_2_10651972_bgbmin.cif
# energy = 0.179572
#FD = 21.34 T-atoms/1000 Angstroms^3

_cell_length_a           5.1951
_cell_length_b           5.1951
_cell_length_c           20.8343
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21006 0.06888 0.67986
O O_11_1 0.08950 0.00000 0.75000
O O_11_2 0.00000 0.00000 0.87500
O O_12_1 0.41831 0.14904 0.82995
O O_12_2 0.35329 0.35329 0.07810
Si Si2 0.40075 0.40075 0.87500

_iza_sc_Energy_eV_TO2 = 0.179572

_iza_sc_FrameworkDensity = 21.340986

_iza_sc_avgTD10 = 1071.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 45 67 102 133 184 224 285 337 408 470 555 631 
1 4 10 24 42 68 94 134 172 228 278 342 402 476 544 630

loop_
_iza_sc_VertexSymbols
3.6.6.7.7.8
3.7.6.6.7.7

#MMJT_TO_anneal_parms 14 5.195098973 20.834309452 0.210057147 0.068883503 0.679861918 0.400748713 0.089495133 0.000000673 0.418310185 0.149038878 0.829949007 0.353290349 0.353290233 0.078099095 0.179571960
# Graph Descriptor
# 91
# 2
# 0 7 
# 4
# 0 24 0
# 0 30 0
# 0 14 1
# 0 16 1