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103_3_4700994 Dupes Run TOTOPOL

Structure Data

Name

103_3_4700994

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

32.614

UC volume (Å³)

735.885

avg. TD₁₀

1324

Lattice Parameters

10.655

6.482

90.000

Topological Data

CS and VS

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

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_4700994_bgbmin.cif
# energy = 0.762475
#FD = 32.61 T-atoms/1000 Angstroms^3

_cell_length_a           10.6546
_cell_length_b           10.6546
_cell_length_c           6.4824
_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 0.24661 0.00000 0.00000
O O_11_1 0.18667 -0.00119 0.24999
O O_12_1 -0.05119 0.39079 0.49577
O O_13_1 -0.14932 0.20282 0.49699
Si Si2 0.44777 0.18097 0.39161
O O_23_1 0.40108 0.30916 0.50050
O O_23_2 0.18602 0.39950 0.34474
O O_23_3 0.19228 0.36921 0.68963
Si Si3 0.24818 0.29874 0.50000

_iza_sc_Energy_eV_TO2 = 0.762475

_iza_sc_FrameworkDensity = 32.614210

_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 77 120 168 224 292 357 438 545 627 739 816 
1 4 10 23 42 77 116 177 222 298 343 450 533 655 723 818

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

#MMJT_TO_anneal_parms 28 10.654558063 6.482365247 0.246610614 0.000000005 0.447770344 0.180972022 0.391610709 0.248180273 0.298736735 0.499999862 0.186670523 -0.001192916 0.249987269 -0.051194165 0.390793926 0.495766176 -0.149318092 0.202822782 0.496994611 0.401081682 0.309161910 0.500502326 0.186022585 0.399498656 0.344736959 0.192282359 0.369206680 0.689634565 0.762475220
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 10 1
# 0 10 2
# 1 0 2
# 1 6 2
# 1 26 2