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103_3_3684696 Dupes Run TOTOPOL

Structure Data

Name

103_3_3684696

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

28.601

UC volume (Å³)

839.140

avg. TD₁₀

989

Lattice Parameters

12.315

5.533

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_3684696_bgbmin.cif
# energy = 0.714895
#FD = 28.60 T-atoms/1000 Angstroms^3

_cell_length_a           12.3154
_cell_length_b           12.3154
_cell_length_c           5.5327
_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 0.23140 0.00281 0.00000
O O_11_1 0.16390 -0.00402 0.25054
O O_12_1 0.35766 0.08283 0.00413
O O_13_1 0.23115 0.12449 0.48822
Si Si2 0.46939 0.18216 0.00510
O O_22_1 0.50132 0.24746 0.25505
O O_23_1 0.13219 0.58603 0.49887
Si Si3 0.31125 0.21840 0.49097
O O_33_1 0.28609 0.28870 0.73851

_iza_sc_Energy_eV_TO2 = 0.714895

_iza_sc_FrameworkDensity = 28.600908

_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 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

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

#MMJT_TO_anneal_parms 28 12.315360756 5.532700326 0.231395017 0.002806836 0.469388262 0.182164392 0.005096762 0.311252660 0.218397743 0.490968288 0.163903708 -0.004024321 0.250541678 0.357662595 0.082826949 0.004133847 0.231154381 0.124486314 0.488224841 0.501324053 0.247462471 0.255045646 0.132190766 0.586025285 0.498870370 0.286091699 0.288695910 0.738505209 0.714894928
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 10 2
# 1 15 1
# 1 16 2
# 2 25 2