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70-2_2_545262 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_545262

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

27.570

UC volume (Å³)

1450.846

avg. TD₁₀

1087

Lattice Parameters

19.661

9.607

7.681

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 44 65 100 139 176 232 297 350 423 503 576 666
VS T1	4.6.4.6.7.7_{2}
CS T2	1 4 12 24 36 72 88 132 180 232 280 360 426 484 592 648
VS T2	6_{2}.6_{2}.7_{2}.7_{2}.7_{2}.7_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_70-2_2_545262_bgbmin.cif
# energy = 0.939367
#FD = 27.57 T-atoms/1000 Angstroms^3

_cell_length_a           19.6608
_cell_length_b           9.6067
_cell_length_c           7.6815
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.02696 0.27150
O O_11_1 0.02718 0.12500 0.12500
O O_11_2 -0.01932 0.11810 0.45652
O O_12_1 0.07966 0.02195 0.74815
Si Si2 0.12500 0.12500 0.62500

_iza_sc_Energy_eV_TO2 = 0.939367

_iza_sc_FrameworkDensity = 27.570083

_iza_sc_avgTD10 = 1085.800

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 65 100 139 176 232 297 350 423 503 576 666 
1 4 12 24 36 72 88 132 180 232 280 360 426 484 592 648

loop_
_iza_sc_VertexSymbols
4.6.4.6.7.7_{2}
6_{2}.6_{2}.7_{2}.7_{2}.7_{2}.7_{2}

#MMJT_TO_anneal_parms 13 19.660849863 9.606726407 7.681467619 0.000000304 0.026964239 0.271504170 0.027176010 -0.019320518 0.118099907 0.456522682 0.079659136 0.021947140 0.748149978 0.939366697
# Graph Descriptor
# 70-2
# 2
# 0 12 
# 3
# 0 12 0
# 0 17 0
# 0 15 1