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91_2_10523892 Dupes Run TOTOPOL

Structure Data

Name

91_2_10523892

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

21.752

UC volume (Å³)

551.692

avg. TD₁₀

1072

Lattice Parameters

5.191

20.475

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
3.18	1.09	1.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_91_2_10523892_bgbmin.cif
# energy = 0.016128
#FD = 21.75 T-atoms/1000 Angstroms^3

_cell_length_a           5.1908
_cell_length_b           5.1908
_cell_length_c           20.4752
_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 0.32519 0.05511 0.82166
O O_11_1 0.20354 0.00000 0.75000
O O_11_2 0.09534 0.09534 0.87500
O O_12_1 0.48952 0.18156 0.34183
O O_12_2 0.50000 0.31504 0.17998
Si Si2 0.46282 0.46282 0.37500

_iza_sc_Energy_eV_TO2 = 0.016128

_iza_sc_FrameworkDensity = 21.751637

_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 5.190750020 20.475243732 0.325187114 0.055109174 0.821659896 0.462823491 0.203544832 0.095338583 0.489522106 0.181556452 0.341827116 0.499997654 0.315044064 0.179975840 0.016127834
# Graph Descriptor
# 91
# 2
# 0 6 
# 4
# 0 24 0
# 0 28 0
# 0 5 1
# 0 7 1