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70-2_2_412606 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_412606

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

32.565

UC volume (Å³)

1965.289

avg. TD₁₀

1242

Lattice Parameters

14.766

14.614

9.107

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774
VS T1	4.8_{7}.4.8_{7}.8_{6}.8_{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_412606_bgbmin.cif
# energy = 0.395023
#FD = 32.57 T-atoms/1000 Angstroms^3

_cell_length_a           14.7657
_cell_length_b           14.6143
_cell_length_c           9.1074
_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 0.01866 -0.12500 0.66009
O O_12_1 0.21878 -0.02956 0.24985
O O_12_2 0.16806 -0.04681 0.50220
O O_12_3 0.04786 -0.08157 0.25230
O O_12_4 -0.08671 -0.08817 0.65808
Si Si2 0.12499 -0.01757 0.34011

_iza_sc_Energy_eV_TO2 = 0.395023

_iza_sc_FrameworkDensity = 32.565329

_iza_sc_avgTD10 = 1241.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774 
1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774

loop_
_iza_sc_VertexSymbols
4.8_{7}.4.8_{7}.8_{6}.8_{6}
4.8_{7}.4.8_{7}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 21 14.765700817 14.614291591 9.107363559 0.018655164 -0.124997984 0.660088713 0.124986188 -0.017567549 0.340108479 0.218778631 -0.029560464 0.249847581 0.168062922 -0.046807273 0.502199219 0.047864851 -0.081570464 0.252297823 -0.086708994 -0.088167970 0.658078875 0.395023150
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 4
# 0 3 1
# 0 9 1
# 0 10 1
# 0 15 1