Notes:

Example structure models that can be anaylized using the I.S.A.A.C.S. program are provided. Theses examples show the wide variety of systems that can be studied using the program (glasses, liquids, crystals or molecules):

For each of these examples we provide:



Crystalline silicon - Si - FCC


File Format: XYZ
Coordinates: Fractional; Center of box at (0,0,0)
A B C
Box paramterers (Å) 32.52 32.52 32.52
α β γ
Angles (°) 90 90 90
File: si-frac.xyz
IPF File: Si-FCC.ipf
Si FCC exemple

Crystalline gold - Au - FCC


File Format: XYZ
Coordinates: Cartesian
A B C
Box paramterers (Å) 40.7 40.7 40.7
α β γ
Angles (°) 90 90 90
File: au-cart.xyz
IPF File: Au-FCC.ipf
Au FCC exemple

Crystalline ruthenium - Ru - HCP


File Format: XYZ
Coordinates: Fractional; Center of box at (0,0,0)
A B C
Box paramterers (Å) 43.29 43.29 68.5
α β γ
Angles (°) 90 90 120
File: ru-frac.xyz
IPF File: Ru-HCP.ipf
Ru HCP exemple

Liquid germanium disulfide - GeS2 - Cubic


File Format: multiple XYZ
Coordinates: Cartesian
A B C
Box paramterers (Å) 19.21 19.21 19.21
α β γ
Angles (°) 90 90 90
File: ges2-cart.xyz
IPF File: lGeS2.ipf
Liquid GeS2 exemple

Amorphous silica - SiO2 - Cubic


File Format: Chem3D
Coordinates: Cartesian
A B C
Box paramterers (Å) 35.6612 35.6612 35.6612
α β γ
Angles (°) 90 90 90
File: sio2-cart.chem3d
IPF File: gSiO2.ipf
Glassy SiO2 exemple

Bukminster Fullerene - C60 - non periodic


File Format: PDB
Coordinates: Cartesian
A B C
Box paramterers (Å) * * *
α β γ
Angles (°) * * *
File: c60-cart.pdb
IPF File: C60.ipf
C60 exemple




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