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103_3_7109854 Dupes Run TOTOPOL

Structure Data

Name

103_3_7109854

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

33.333

UC volume (Å³)

600.007

avg. TD₁₀

1284

Lattice Parameters

10.355

5.595

90.000

Topological Data

CS and VS

CS T1	1 4 10 26 44 74 124 154 208 296 328 406 540 566 668 856
VS T1	4.8_{9}.4.8_{9}.8_{3}.8_{12}
CS T2	1 4 12 28 56 92 108 180 240 244 376 460 436 644 752 684
VS T2	8_{10}.8_{10}.8_{10}.8_{10}.8_{10}.8_{10}

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_7109854_bgbmin.cif
# energy = 0.939295
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           10.3553
_cell_length_b           10.3553
_cell_length_c           5.5954
_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 0.38224 0.28736 0.00000
O O_11_1 0.37112 0.37578 0.24717
O O_12_1 0.25017 0.24966 -0.00283
O O_13_1 0.14621 0.46626 0.51018
Si Si2 0.11788 0.21243 0.00227
O O_22_1 0.12860 0.12424 0.24975
O O_23_1 0.03390 0.35390 0.01092
Si Si3 0.50000 0.00000 0.40506

_iza_sc_Energy_eV_TO2 = 0.939295

_iza_sc_FrameworkDensity = 33.333162

_iza_sc_avgTD10 = 1283.400

loop_
_iza_sc_CoordinationSequence
1 4 10 26 44 74 124 154 208 296 328 406 540 566 668 856 
1 4 10 26 44 74 124 154 208 296 328 406 540 566 668 856 
1 4 12 28 56 92 108 180 240 244 376 460 436 644 752 684

loop_
_iza_sc_VertexSymbols
4.8_{9}.4.8_{9}.8_{3}.8_{12}
4.8_{9}.4.8_{9}.8_{3}.8_{12}
8_{10}.8_{10}.8_{10}.8_{10}.8_{10}.8_{10}

#MMJT_TO_anneal_parms 23 10.355296785 5.595364409 0.382235106 0.287363648 0.117878678 0.212431817 0.002268381 0.405060122 0.371123254 0.375776210 0.247174218 0.250174876 0.249657039 -0.002826526 0.146208652 0.466257256 0.510183590 0.128595044 0.124238132 0.249754477 0.033897054 0.353904745 0.010924637 0.939294994
# Graph Descriptor
# 103
# 3
# 0 0 3 
# 5
# 0 25 0
# 0 0 1
# 0 10 2
# 1 25 1
# 1 20 2