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70-2_2_367440 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_367440

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

14.634

UC volume (Å³)

4373.254

avg. TD₁₀

557

Lattice Parameters

15.956

15.489

17.695

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331
VS T1	4.4.4.12.4.12_{2}

Topological Spheres data

D_i	D_f	D_sf
5.65	4.37	4.37

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_70-2_2_367440_bgbmin.cif
# energy = 0.097082
#FD = 14.63 T-atoms/1000 Angstroms^3

_cell_length_a           15.9564
_cell_length_b           15.4885
_cell_length_c           17.6954
_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 0.12500 -0.01073 0.53345
O O_11_1 0.12500 -0.01698 0.62500
O O_12_1 0.06219 0.05758 0.50325
O O_12_2 0.21739 0.22236 0.74207
O O_12_3 -0.09529 0.10259 0.50379
Si Si2 0.00000 0.12500 0.53413
O O_22_1 0.00022 0.12500 0.62500

_iza_sc_Energy_eV_TO2 = 0.097082

_iza_sc_FrameworkDensity = 14.634422

_iza_sc_avgTD10 = 556.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}

#MMJT_TO_anneal_parms 20 15.956370139 15.488540797 17.695376320 0.124999837 -0.010732505 0.533448352 0.000000465 0.124999719 0.534125834 -0.016982337 0.062191834 0.057578526 0.503245928 0.217386929 0.222360529 0.742071119 -0.095293341 0.102594837 0.503787483 0.000218651 0.097081904
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 5 1
# 0 15 1
# 1 13 1