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70-2_2_409887 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_409887

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.44

FD (T/1000 Å³)

33.333

UC volume (Å³)

1919.998

avg. TD₁₀

1668

Lattice Parameters

14.922

14.123

9.111

90.000

Topological Data

CS and VS

CS T1	1 4 12 29 59 101 152 215 284 363 464 571 689 817 946 1099
VS T1	6.6.6.6.6.6_{2}
CS T2	1 4 12 28 57 100 152 206 277 361 451 563 679 795 943 1087
VS T2	6.6_{2}.6.6_{2}.6_{2}.8

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_409887_bgbmin.cif
# energy = 0.439892
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           14.9217
_cell_length_b           14.1225
_cell_length_c           9.1111
_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 0.01014 -0.10429 0.07923
O O_11_1 0.00000 0.00000 1.00000
O O_12_1 0.04851 -0.07152 0.24580
O O_12_2 0.17464 -0.06374 0.49047
O O_12_3 -0.09134 -0.09690 0.65099
Si Si2 0.08580 -0.01505 0.39676
O O_22_1 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.439892

_iza_sc_FrameworkDensity = 33.333322

_iza_sc_avgTD10 = 1666.500

loop_
_iza_sc_CoordinationSequence
1 4 12 29 59 101 152 215 284 363 464 571 689 817 946 1099 
1 4 12 28 57 100 152 206 277 361 451 563 679 795 943 1087

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.6_{2}
6.6_{2}.6.6_{2}.6_{2}.8

#MMJT_TO_anneal_parms 18 14.921740758 14.122493425 9.111093509 0.010142155 -0.104288522 0.079227263 0.085800557 -0.015051832 0.396763541 0.048505374 -0.071521457 0.245801431 0.174639222 -0.063743940 0.490469792 -0.091342068 -0.096896214 0.650989743 0.439892032
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 14 0
# 0 0 1
# 0 4 1
# 0 20 1
# 1 15 1