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70-2_2_199966 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_199966

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

27.602

UC volume (Å³)

2318.658

avg. TD₁₀

1089

Lattice Parameters

13.436

13.105

13.168

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638
VS T1	4.6_{2}.6.6.6.6

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_199966_bgbmin.cif
# energy = 0.098154
#FD = 27.60 T-atoms/1000 Angstroms^3

_cell_length_a           13.4361
_cell_length_b           13.1053
_cell_length_c           13.1679
_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 0.09658 0.01972 0.86948
O O_11_1 0.12500 0.12500 0.92396
O O_12_1 0.17582 -0.06192 0.28929
O O_12_2 0.06046 -0.02800 0.44597
O O_12_3 0.00393 0.04515 0.79269
Si Si2 0.08716 -0.12500 0.51890
O O_22_1 0.12500 -0.07930 0.62500

_iza_sc_Energy_eV_TO2 = 0.098154

_iza_sc_FrameworkDensity = 27.602156

_iza_sc_avgTD10 = 1088.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638 
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 20 13.436070459 13.105318586 13.167917994 0.096579486 0.019718545 0.869476826 0.087159961 -0.124999874 0.518899487 0.923956571 0.175818844 -0.061922713 0.289293098 0.060455284 -0.027995844 0.445965541 0.003934448 0.045149809 0.792686283 -0.079299229 0.098154142
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 5 0
# 0 3 1
# 0 9 1
# 0 17 1
# 1 9 1