Examples

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):

• Crystalline silicon FCC
• Crystalline gold FCC
• Crystalline Ruthenium HCP
• Liquid germanium disulfide
• Amorphous silica
• C₆₀ "Buckminster fullerene" molecule

For each of these examples we provide:

• The simulation box parameters (when needed) in terms of the standards parameters (A, B, C and α, β, γ)
• The file that contains the atomic coordinates
• The format of this file that can be read by I.S.A.A.C.S.
• The format of the atomic coordinates (Cartesian, Fractional)
• A 3-dimensional representation of the structure for visualization purposes
• The I.S.A.A.C.S.Project File of the example which contains the description of the system
  Please note that you will have to edit this file with a text editor to check the path of the file with the coordinates given above.
  Otherwise this file may not be found and the opening failed

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

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

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

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

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

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

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