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103_3_7110637 Dupes Run TOTOPOL

Structure Data

Name

103_3_7110637

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

20.651

UC volume (Å³)

968.470

avg. TD₁₀

832

Lattice Parameters

13.027

5.707

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 30 50 96 112 116 176 256 276 256 372 496 512
VS T1	4.4.7_{2}.7_{2}.7_{2}.7_{2}
CS T2	1 4 9 20 30 50 73 120 142 168 217 276 322 352 433 500
VS T2	3.4.7_{2}.7_{2}.16_{30}.16_{30}
CS T3	1 4 8 18 34 48 64 104 168 166 192 250 380 348 384 460
VS T3	3.3.7_{2}.7_{2}.16_{70}.0

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_7110637_bgbmin.cif
# energy = 0.578200
#FD = 20.65 T-atoms/1000 Angstroms^3

_cell_length_a           13.0265
_cell_length_b           13.0265
_cell_length_c           5.7073
_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 0.20146 0.19832 0.00000
O O_11_1 0.14557 0.16309 0.24891
O O_12_1 0.30917 0.14978 0.03693
O O_12_2 0.32656 0.20789 0.46963
Si Si2 0.37359 0.12997 0.26914
O O_23_1 0.48753 0.11338 0.17593
O O_23_2 0.39200 0.02072 0.39214
Si Si3 0.50000 0.00000 0.03743

_iza_sc_Energy_eV_TO2 = 0.578200

_iza_sc_FrameworkDensity = 20.651165

_iza_sc_avgTD10 = 830.600

loop_
_iza_sc_CoordinationSequence
1 4 8 18 34 48 64 104 168 166 192 250 380 348 384 460 
1 4 9 20 30 50 73 120 142 168 217 276 322 352 433 500 
1 4 10 20 30 50 96 112 116 176 256 276 256 372 496 512

loop_
_iza_sc_VertexSymbols
3.3.7_{2}.7_{2}.16_{70}.0
3.4.7_{2}.7_{2}.16_{30}.16_{30}
4.4.7_{2}.7_{2}.7_{2}.7_{2}

#MMJT_TO_anneal_parms 23 13.026485479 5.707302987 0.201457228 0.198315969 0.373594760 0.129970318 0.269137472 0.037430786 0.145565703 0.163093793 0.248910395 0.309174674 0.149782483 0.036925866 0.326561494 0.207886803 0.469629191 0.487534328 0.113378595 0.175930655 0.391999925 0.020715015 0.392135930 0.578200108
# Graph Descriptor
# 103
# 3
# 0 0 3 
# 5
# 0 25 0
# 0 0 1
# 0 26 1
# 1 0 2
# 1 9 2