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103_3_3666118 Dupes Run TOTOPOL

Structure Data

Name

103_3_3666118

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

28.214

UC volume (Å³)

850.646

avg. TD₁₀

1324

Lattice Parameters

11.725

6.187

90.000

Topological Data

CS and VS

CS T1	1 4 10 26 48 76 112 179 239 288 356 438 549 641 734 842
VS T1	3.7.7.7.10_{3}.16_{36}
CS T2	1 4 10 23 42 77 116 177 222 298 343 450 533 655 723 818
VS T2	3.6.6.7.6.16_{26}
CS T3	1 4 10 23 42 77 120 168 224 292 357 438 545 627 739 816
VS T3	3.6.6.7.6.10_{3}

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 1.014

data_103_3_3666118_bgbmin.cif
# energy = 0.603877
#FD = 28.21 T-atoms/1000 Angstroms^3

_cell_length_a           11.7253
_cell_length_b           11.7253
_cell_length_c           6.1873
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32104 0.06261 0.00000
O O_11_1 0.29659 -0.00064 0.24873
O O_12_1 0.24542 0.18258 0.00056
O O_13_1 0.45442 0.10420 0.01881
Si Si2 0.29180 0.31932 0.00005
O O_23_1 0.23160 0.37310 0.18726
O O_23_2 0.33608 0.56628 0.02887
O O_23_3 0.40193 0.23442 0.31661
Si Si3 0.22366 0.50000 0.12973

_iza_sc_Energy_eV_TO2 = 0.603877

_iza_sc_FrameworkDensity = 28.213635

_iza_sc_avgTD10 = 1323.333

loop_
_iza_sc_CoordinationSequence
1 4 10 26 48 76 112 179 239 288 356 438 549 641 734 842 
1 4 10 23 42 77 116 177 222 298 343 450 533 655 723 818 
1 4 10 23 42 77 120 168 224 292 357 438 545 627 739 816

loop_
_iza_sc_VertexSymbols
3.7.7.7.10_{3}.16_{36}
3.6.6.7.6.16_{26}
3.6.6.7.6.10_{3}

#MMJT_TO_anneal_parms 28 11.725307724 6.187335872 0.321044500 0.062610172 0.291798587 0.319315733 0.000045642 0.223662973 0.499999608 0.129725851 0.296593517 -0.000642600 0.248730456 0.245417685 0.182581795 0.000557043 0.454421656 0.104195827 0.018812783 0.231599274 0.373102522 0.187258662 0.336077487 0.566276537 0.028873585 0.401933632 0.234420782 0.316605415 0.603876764
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 6 2
# 1 0 2
# 1 6 2
# 1 12 2