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yangyangwlhx

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[求助] FINDIT所查的数据中SOF那一列是啥意思就解答

小弟在findit中所查到的数据有许多看不懂请大家帮忙看看
SOF这一列是啥意思
在用CASTEP建模时需要的是分数坐标但是在ICSD中所查到的是x y z这些小数坐标我想问的是在icsd中所查到的坐标是不是我们建模所要的坐标
还有就是 SOF这一列的含义是什么意思是不是原子在该位置出现的概率即就是有些数据库中所查到的OCCUPY
谢谢

_SF}HEWSTC23(3ZH4_ZU$AC.jpg

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yangyangwlhx: 金币+10 2013-09-17 17:30:49

引用回帖:

5楼: Originally posted by yangyangwlhx at 2013-09-16 08:45:07
我听有人说这个数字是一个统计数字可以理解为概率不知道是否正确像这种情况建模的时候该怎么处理呢...

可以理解为统计概率，微观上，A位置的晶格里面该坐标处Co原子，B位置的晶格里面该坐标处为Ni原子，宏观表现就是该坐标处就是Co和Ni各0.5的概率

MS里建模看手册
Creating and editing mixture atoms
Mixture atoms may be used to simulate the case where one atomic site is randomly occupied by two or more different types of atom. Materials Studio allows you to create mixtures of different elements, oxidation states and isotopes.

To edit the selected atoms as mixture atoms
Choose View | Explorers | Properties Explorer and select one or more atoms.
Double-click on the IsMixtureAtom property to display the Edit Mixture Atom dialog.
To edit a component of the mixture atom
Highlight the appropriate component in the list and click on the Edit button to display the Edit Mixture Component dialog.
To change the element type you may either type the element symbol directly into the box, select an element from the dropdown list, or click the button to display the periodic table.
To change the isotope, select the desired mass number from the list of known isotope in the dropdown list. Natural refers to the element having an isotopic mixture in naturally occurring abundances.
To change the composition, enter a value between 0.0 and 100.0 in the box. Note that the total composition of all components must add up to 100% and so it may be necessary to adjust the compositions of other components. Materials Studio will perform a scaling for you, but the results may be undesirable.
To change the oxidation state, enter the value between -5 and +8 in the box, or use the spin control.

To add a component to the mixture atom
Click the Add button to display the Edit Mixture Component dialog and follow steps 2-5 above.

To delete a component of the mixture atom
Select the component to be deleted in the list, and then click the Delete button.