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74_3_1893045 Dupes Run TOTOPOL

Structure Data

Name

74_3_1893045

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.31

FD (T/1000 Å³)

19.405

UC volume (Å³)

2473.588

avg. TD₁₀

755

Lattice Parameters

12.117

12.123

16.840

90.000

Topological Data

CS and VS

CS T1	1 4 10 18 31 50 71 96 122 154 196 236 275 322 375 434
VS T1	4.4.6.6.6_{2}.10_{4}
CS T2	1 4 10 19 31 49 72 96 123 156 194 235 277 322 375 434
VS T2	4.4.6_{2}.6_{3}.6_{3}.10_{4}

Topological Spheres data

D_i	D_f	D_sf
5.44	3.30	3.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_1893045_bgbmin.cif
# energy = 0.311211
#FD = 19.41 T-atoms/1000 Angstroms^3

_cell_length_a           12.1167
_cell_length_b           12.1226
_cell_length_c           16.8402
_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 0.13165 0.12807 0.47994
O O_11_1 0.12005 0.25000 0.50793
O O_11_2 0.00000 0.09023 0.46455
O O_12_1 0.20137 0.07667 0.55440
O O_12_2 0.21296 0.12387 0.40073
Si Si2 0.25000 0.00000 0.12503
O O_23_1 0.17334 0.04917 0.69550
O O_23_2 0.12601 0.03675 0.84904
Si Si3 0.12196 0.11859 0.77012
O O_33_1 0.16014 0.25000 0.78599
O O_33_2 0.00000 0.13089 0.74210

_iza_sc_Energy_eV_TO2 = 0.311211

_iza_sc_FrameworkDensity = 19.405013

_iza_sc_avgTD10 = 754.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 49 72 96 123 156 194 235 277 322 375 434 
1 4 10 18 31 50 71 96 122 154 196 236 275 322 375 434 
1 4 10 19 31 49 72 96 123 156 194 235 277 322 375 434

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.6_{3}.6_{3}.10_{4}
4.4.6.6.6_{2}.10_{4}
4.4.6_{2}.6_{3}.6_{3}.10_{4}

#MMJT_TO_anneal_parms 32 12.116728001 12.122553779 16.840222399 0.131646037 0.128070269 0.479937940 0.249999966 0.000000064 0.125031714 0.121958751 0.118590774 0.770116066 0.120048755 0.507927325 0.090227446 0.464554075 0.201370622 0.076665483 0.554395789 0.212960134 0.123870113 0.400726441 0.173337958 0.049167198 0.695503221 0.126006210 0.036747635 0.849040803 0.160138956 0.785992525 0.130889715 0.742103106 0.311211157
# Graph Descriptor
# 74
# 3
# 0 0 0 
# 8
# 0 18 0
# 0 21 0
# 0 6 1
# 0 8 1
# 1 7 2
# 1 11 2
# 2 18 2
# 2 21 2