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103_3_3636163 Dupes Run TOTOPOL

Structure Data

Name

103_3_3636163

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

28.324

UC volume (Å³)

847.340

avg. TD₁₀

1324

Lattice Parameters

11.606

6.290

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 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 26 48 76 112 179 239 288 356 438 549 641 734 842
VS T3	3.7.7.7.10_{3}.16_{36}

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_3636163_bgbmin.cif
# energy = 0.404726
#FD = 28.32 T-atoms/1000 Angstroms^3

_cell_length_a           11.6061
_cell_length_b           11.6061
_cell_length_c           6.2905
_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 0.26258 0.05685 0.00000
O O_11_1 0.22960 -0.00305 0.24774
O O_12_1 0.40247 0.07916 -0.00490
O O_13_1 0.20412 0.18615 0.01509
Si Si2 0.44715 0.20072 0.09797
O O_23_1 0.39768 0.32036 -0.00523
O O_23_2 0.58477 0.20340 0.15061
O O_23_3 0.37549 0.20113 0.30397
Si Si3 0.25604 0.31799 0.00041

_iza_sc_Energy_eV_TO2 = 0.404726

_iza_sc_FrameworkDensity = 28.324037

_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 11.606055402 6.290523853 0.262578637 0.056850914 0.447145204 0.200716923 0.097971531 0.256044237 0.317985728 0.000410436 0.229597620 -0.003046461 0.247735436 0.402472266 0.079164563 -0.004898861 0.204120045 0.186145416 0.015087113 0.397675514 0.320360446 -0.005232459 0.584771307 0.203397983 0.150605308 0.375489503 0.201133777 0.303966273 0.404725679
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 0 2
# 1 0 2
# 1 6 2
# 1 25 2