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wuÅéÈ»Ð͝: ½ð±Ò+6, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2017-03-25 15:39:41
In lattices, atom positions may be described using two different coordinate systems, Cartesian or fractional.

Cartesian coordinates are defined in the usual way using 3 orthogonal unit vectors i, j and k.

In Materials Studio, Cartesian coordinates are used to describe the positions of objects in nonperiodic structures and the absolute positions of objects in a lattice.

Fractional coordinates are used to describe the positions of objects in a lattice relative to the unit cell. For crystals they are defined in terms of the lattice vectors a, b and c. For surfaces they are defined in terms of u and v and a third vector w which is a unit vector normal to both u and v.

Fractional coordinates indicate where objects are in the unit cell. For example, in a crystal an atom lying at (0.5,0.5,0.5) in fractional coordinates will be directly in the middle of the unit cell.

In a surface an atom lying at (0.5,0.5,0.5) in fractional coordinates will be 0.5 Å from the surface plane directly above the middle of the unit cell. Likewise a second atom lying at (0.5,0.5,4.5) in fractional coordinates will be 4.5 Å from the surface plane directly above the middle of the unit cell, and will have no periodic relationship to the first.
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2Â¥: Originally posted by Liffighting at 2017-03-21 08:25:22
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3Â¥: Originally posted by ÔÂÖ»À¶ at 2017-03-21 11:14:52
In lattices, atom positions may be described using two different coordinate systems, Cartesian or fractional.

Cartesian coordinates are defined in the usual way using 3 orthogonal unit vectors i,  ...

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