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91_2_9995222 Dupes Run TOTOPOL

Structure Data

Name

91_2_9995222

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

24.553

UC volume (Å³)

488.747

avg. TD₁₀

1126

Lattice Parameters

5.901

14.037

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650
VS T1	6.6.6_{2}.6_{2}.6_{3}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
2.70	1.71	1.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_91_2_9995222_bgbmin.cif
# energy = 0.229710
#FD = 24.55 T-atoms/1000 Angstroms^3

_cell_length_a           5.9007
_cell_length_b           5.9007
_cell_length_c           14.0371
_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 0.45151 0.13595 0.82107
O O_11_1 0.28363 0.00000 0.75000
O O_11_2 0.33149 0.33149 0.87500
O O_12_1 0.50000 0.03862 0.59367
O O_12_2 0.34170 0.26366 0.23785
Si Si2 0.50000 0.19805 0.50000

_iza_sc_Energy_eV_TO2 = 0.229710

_iza_sc_FrameworkDensity = 24.552647

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 14 5.900681301 14.037139057 0.451507916 0.135947760 0.821069757 0.198048076 0.283627391 0.331485033 0.499999998 0.038618267 0.593668952 0.341701372 0.263656813 0.237847118 0.229710415
# Graph Descriptor
# 91
# 2
# 0 2 
# 4
# 0 24 0
# 0 28 0
# 0 5 1
# 0 11 1