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74_3_2313109 Dupes Run TOTOPOL

Structure Data

Name

74_3_2313109

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

21.236

UC volume (Å³)

1883.611

avg. TD₁₀

849

Lattice Parameters

7.578

18.599

13.364

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 35 55 80 106 140 179 219 263 312 365 426 487
VS T1	4.6_{2}.6.6_{2}.6_{2}.6_{2}
CS T2	1 4 10 20 36 55 80 109 139 175 219 262 312 368 424 488
VS T2	4.4.6.6_{3}.6_{3}.8
CS T3	1 4 10 22 36 55 80 109 140 173 212 262 314 367 426 490
VS T3	4.6.4.6.8_{6}.10

Topological Spheres data

D_i	D_f	D_sf
5.36	5.09	1.41

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_2313109_bgbmin.cif
# energy = 0.044391
#FD = 21.24 T-atoms/1000 Angstroms^3

_cell_length_a           7.5780
_cell_length_b           18.5989
_cell_length_c           13.3644
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19487 0.00000 0.36282
O O_11_1 0.25000 -0.01831 0.25000
O O_11_2 0.00000 0.03717 0.36642
O O_12_1 0.30837 0.07653 -0.07629
O O_12_2 0.15390 0.05159 0.09189
Si Si2 0.18853 0.11356 0.01092
O O_22_1 0.00000 0.14000 -0.03399
O O_23_1 0.28802 0.17954 0.07097
Si Si3 0.21045 0.25000 0.12862
O O_33_1 0.00000 0.25000 0.11397
O O_33_2 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.044391

_iza_sc_FrameworkDensity = 21.235801

_iza_sc_avgTD10 = 848.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 55 80 106 140 179 219 263 312 365 426 487 
1 4 10 20 36 55 80 109 139 175 219 262 312 368 424 488 
1 4 10 22 36 55 80 109 140 173 212 262 314 367 426 490

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6_{2}.6_{2}
4.4.6.6_{3}.6_{3}.8
4.6.4.6.8_{6}.10

#MMJT_TO_anneal_parms 26 7.577985184 18.598930373 13.364404725 0.194868046 0.000000076 0.362819249 0.188534833 0.113556248 0.010916931 0.210447211 0.128623221 -0.018306181 0.037171643 0.366417345 0.308365342 0.076534441 -0.076292625 0.153898709 0.051590164 0.091889679 0.140003714 -0.033986623 0.288017218 0.179543101 0.070967615 0.113967096 0.044391478
# Graph Descriptor
# 74
# 3
# 0 0 12 
# 8
# 0 8 0
# 0 21 0
# 0 6 1
# 0 8 1
# 1 21 1
# 1 0 2
# 2 3 2
# 2 8 2