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103_3_3769081 Dupes Run TOTOPOL

Structure Data

Name

103_3_3769081

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.37

FD (T/1000 Å³)

25.038

UC volume (Å³)

958.532

avg. TD₁₀

1065

Lattice Parameters

13.016

5.658

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 41 66 95 132 179 228 273 340 398 456 540 634
VS T1	5.5.5.5_{2}.8.8
CS T2	1 4 12 24 43 66 96 137 181 227 277 331 393 478 554 628
VS T2	5.5.5.5.5.8

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_3769081_bgbmin.cif
# energy = 0.368201
#FD = 25.04 T-atoms/1000 Angstroms^3

_cell_length_a           13.0156
_cell_length_b           13.0156
_cell_length_c           5.6582
_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 0.30376 0.05808 0.00000
O O_11_1 0.27126 -0.01439 0.23455
O O_12_1 0.26391 0.16867 0.09105
O O_13_1 0.09606 0.41956 0.43123
Si Si2 0.34654 0.23555 0.27509
O O_23_1 0.30085 0.34975 0.33442
O O_23_2 0.46661 0.24957 0.20003
O O_23_3 0.36386 0.16992 0.51087
Si Si3 0.20147 0.41999 0.25397

_iza_sc_Energy_eV_TO2 = 0.368201

_iza_sc_FrameworkDensity = 25.038386

_iza_sc_avgTD10 = 1064.333

loop_
_iza_sc_CoordinationSequence
1 4 12 26 41 66 95 132 179 228 273 340 398 456 540 634 
1 4 12 24 43 66 96 137 181 227 277 331 393 478 554 628 
1 4 12 24 43 66 96 137 181 227 277 331 393 478 554 628

loop_
_iza_sc_VertexSymbols
5.5.5.5_{2}.8.8
5.5.5.5.5.8
5.5.5.5.5.8

#MMJT_TO_anneal_parms 28 13.015593065 5.658182876 0.303759972 0.058082777 0.346543795 0.235545654 0.275091196 0.201465596 0.419993028 0.253972217 0.271260100 -0.014389740 0.234553836 0.263905372 0.168674768 0.091052399 0.096058955 0.419564236 0.431225560 0.300846859 0.349749878 0.334416284 0.466609773 0.249571573 0.200025535 0.363859944 0.169920241 0.510866159 0.368200641
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 26 2
# 1 0 2
# 1 6 2
# 1 25 2