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Your manuscript has been reviewed by individuals knowledgeable in this field and is being rejected in its current form. Although the reviewers were interested in the paper, questions were raised that indicate substantial revision is needed. These comments are summarized in the reviewers' comments below.

Your resubmission is due within 60 days. Resubmission of this paper will be treated as a new submission: the paper will receive a new MS ID number and will potentially go to a new set of referees.  

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Reviewer #1: The paper proposed a ********¡£
The main contribution of the paper is then believed that *** has a significant effect on ****£¬ I do believe that such a limited contribution would not be of a great interest for the readers of Computational Materials Science. However, I still believe that major corrections could help to improve the manuscript quality and fit the paper acceptable for publication.

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Reviewer #2: This work studies the ****. This topic is important and the results are interesting. But the manuscript needs some revisions before acceptance.
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