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103_3_3650721 Dupes Run TOTOPOL

Structure Data

Name

103_3_3650721

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.91

FD (T/1000 Å³)

27.397

UC volume (Å³)

876.019

avg. TD₁₀

989

Lattice Parameters

12.518

5.590

90.000

Topological Data

CS and VS

CS T1	1 4 12 22 37 64 90 116 175 223 242 299 409 462 466 566
VS T1	5.5.5.5.6.6
CS T2	1 4 12 25 36 51 90 144 162 190 276 341 348 413 558 622
VS T2	5_{2}.6_{2}.6.6.6.6

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_3650721_bgbmin.cif
# energy = 0.905797
#FD = 27.40 T-atoms/1000 Angstroms^3

_cell_length_a           12.5179
_cell_length_b           12.5179
_cell_length_c           5.5905
_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 0.33466 0.00000 0.00000
O O_11_1 0.26584 0.00011 0.24993
O O_12_1 0.36367 0.10690 -0.00024
O O_13_1 0.43277 -0.10071 0.00005
Si Si2 0.27970 0.19673 0.00000
O O_22_1 0.21362 0.21362 0.24996
O O_23_1 0.37497 0.25867 -0.00010
Si Si3 0.50000 0.22626 0.00001
O O_33_1 0.49994 0.28998 0.25012

_iza_sc_Energy_eV_TO2 = 0.905797

_iza_sc_FrameworkDensity = 27.396746

_iza_sc_avgTD10 = 987.667

loop_
_iza_sc_CoordinationSequence
1 4 12 22 37 64 90 116 175 223 242 299 409 462 466 566 
1 4 12 25 36 51 90 144 162 190 276 341 348 413 558 622 
1 4 12 22 37 64 90 116 175 223 242 299 409 462 466 566

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.6
5_{2}.6_{2}.6.6.6.6
5.5.5.5.6.6

#MMJT_TO_anneal_parms 28 12.517888786 5.590492605 0.334655557 0.000000222 0.279704792 0.196729420 0.000000422 0.499998703 0.226261970 0.000009780 0.265835663 0.000110293 0.249927469 0.363666982 0.106901610 -0.000240651 0.432771114 -0.100708653 0.000046754 0.213622919 0.213616659 0.249960918 0.374974438 0.258673457 -0.000104599 0.499941879 0.289975547 0.250119810 0.905796722
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 3 2
# 1 25 1
# 1 0 2
# 2 15 2