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103_3_6296206 Dupes Run TOTOPOL

Structure Data

Name

103_3_6296206

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.97

FD (T/1000 Å³)

24.125

UC volume (Å³)

994.809

avg. TD₁₀

860

Lattice Parameters

12.543

6.323

90.000

Topological Data

CS and VS

CS T1	1 4 10 23 32 45 72 116 143 168 227 300 334 363 466 577
VS T1	3.7.7.7.16_{15}.16_{15}
CS T2	1 4 9 18 30 54 79 104 140 200 229 258 339 436 446 491
VS T2	3.6_{2}.4.7.6_{2}.20_{280}

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_6296206_bgbmin.cif
# energy = 0.970934
#FD = 24.13 T-atoms/1000 Angstroms^3

_cell_length_a           12.5428
_cell_length_b           12.5428
_cell_length_c           6.3234
_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 0.13800 0.22182 0.00000
O O_11_1 0.16673 0.15878 0.24578
O O_12_1 0.21871 0.34013 -0.01677
O O_13_1 0.00402 0.24716 0.03794
Si Si2 0.14221 0.42788 0.08858
O O_23_1 0.41081 -0.04088 -0.04422
O O_23_2 0.43949 0.15387 0.12302
O O_23_3 0.36408 0.12755 -0.20586
Si Si3 0.35886 0.06616 0.00002

_iza_sc_Energy_eV_TO2 = 0.970934

_iza_sc_FrameworkDensity = 24.125217

_iza_sc_avgTD10 = 859.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 32 45 72 116 143 168 227 300 334 363 466 577 
1 4 9 18 30 54 79 104 140 200 229 258 339 436 446 491 
1 4 9 18 30 54 79 104 140 200 229 258 339 436 446 491

loop_
_iza_sc_VertexSymbols
3.7.7.7.16_{15}.16_{15}
3.6_{2}.4.7.6_{2}.20_{280}
3.6_{2}.4.7.6_{2}.20_{280}

#MMJT_TO_anneal_parms 28 12.542808973 6.323396221 0.137999031 0.221822772 0.142205021 0.427877514 0.088577552 0.358855357 0.066162630 0.000018670 0.166733076 0.158781083 0.245784468 0.218705007 0.340130788 -0.016770456 0.004018447 0.247161126 0.037938936 0.410811154 -0.040875085 -0.044219566 0.439487119 0.153868107 0.123015208 0.364077872 0.127545070 -0.205857737 0.970933503
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 25 0
# 0 0 1
# 0 5 2
# 1 5 2
# 1 8 2
# 1 25 2