<DIV><FONT size=3>Dear all:</FONT></DIV>
<P dir=ltr style="MARGIN-RIGHT: 0px"><FONT size=3> The structure of the Ga2o3 is Monoclinic base-centered, and with</FONT></P>
<P dir=ltr style="MARGIN-RIGHT: 0px"><FONT size=3> a spacegroup of number12, so the primitive cell of it is not the </FONT></P>
<P dir=ltr style="MARGIN-RIGHT: 0px"><FONT size=3>unit cell, for this material, we should input celldm(1)=a,</FONT></P>
<P dir=ltr style="MARGIN-RIGHT: 0px"><FONT size=3>celldm(2)=b/a,celldm(3)=c/a and celldm(4)=cos(ab),but the angle between a and b is </FONT><SPAN lang=EN-US><FONT size=3><FONT face="Times New Roman">90<SUP>o</SUP></FONT></FONT></SPAN><FONT size=3>, and the angle between a and c is 103.7</FONT><SPAN lang=EN-US><FONT size=3><FONT face="Times New Roman"><SUP>o</SUP></FONT></FONT></SPAN><FONT size=3>, </FONT></P>
<P dir=ltr style="MARGIN-RIGHT: 0px"><FONT size=3>so we should change the axis as follow: a changes to b, b change </FONT></P>
<P dir=ltr style="MARGIN-RIGHT: 0px"><FONT size=3>to c and c change to a, now the angle between a and b is 103.7</FONT><SPAN lang=EN-US><FONT size=3><FONT face="Times New Roman"><SUP>o</SUP></FONT></FONT></SPAN><FONT size=3>, </FONT></P>
<P dir=ltr style="MARGIN-RIGHT: 0px"><FONT size=3>but when I input the positions of atoms, how should I change the </FONT></P>
<P dir=ltr style="MARGIN-RIGHT: 0px"><FONT size=3>positions?</FONT></P>
<P><FONT size=3> the iformation of Ga2O3 as below:a=12.23<SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-bidi-font-family: 'Times New Roman'; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">Å</SPAN>, b=3.04<SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-bidi-font-family: 'Times New Roman'; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">Å</SPAN>, c=5.80<SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-bidi-font-family: 'Times New Roman'; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">Å, <SPAN style="FONT-FAMILY: 宋体">α=<SPAN lang=EN-US><FONT size=3><FONT face="Times New Roman">90<SUP>o, </SUP></FONT></FONT></SPAN></SPAN></SPAN></FONT></P>
<P><FONT size=3><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-bidi-font-family: 'Times New Roman'; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN style="FONT-FAMILY: 宋体"><SPAN lang=EN-US><FONT size=3><FONT face="Times New Roman"><SUP> </SUP></FONT></FONT></SPAN><SPAN style="FONT-FAMILY: 宋体">β=103.7<SPAN lang=EN-US><FONT size=3><FONT face="Times New Roman"><SUP>o, </SUP></FONT></FONT></SPAN><SPAN style="FONT-FAMILY: 宋体">γ=<SPAN lang=EN-US><FONT size=3><FONT face="Times New Roman">90<SUP>o</SUP></FONT></FONT></SPAN><FONT face="Times New Roman" size=3>, the positions of atoms in primitive cell are:</FONT></SPAN></SPAN></SPAN></SPAN></FONT></P>
<P><FONT size=3><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-bidi-font-family: 'Times New Roman'; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN style="FONT-FAMILY: 宋体"><SPAN style="FONT-FAMILY: 宋体"><SPAN style="FONT-FAMILY: 宋体">Ga 0.09040 0.09040 0.79480<BR>Ga 0.34140 0.34140 0.68570<BR>O 0.16740 0.16740 0.10110<BR>O 0.49570 0.49570 0.25530<BR>O 0.82790 0.82790 0.43650<BR>Ga 0.90960 0.90960 0.20520<BR>Ga 0.65860 0.65860 0.31430<BR>O 0.83260 0.83260 0.89890<BR>O 0.50430 0.50430 0.74470<BR>O 0.17210 0.17210 0.56350</SPAN></SPAN></SPAN></SPAN></FONT></P>
<P><FONT size=3><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-bidi-font-family: 'Times New Roman'; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN style="FONT-FAMILY: 宋体"><SPAN style="FONT-FAMILY: 宋体"><SPAN style="FONT-FAMILY: 宋体"> Perhaps this question is very stupid, but it really puzzled me for a </SPAN></SPAN></SPAN></SPAN></FONT></P>
<P><FONT size=3><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-bidi-font-family: 'Times New Roman'; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN style="FONT-FAMILY: 宋体"><SPAN style="FONT-FAMILY: 宋体"><SPAN style="FONT-FAMILY: 宋体">long time, so I really need your help!</SPAN></SPAN></SPAN></SPAN></FONT></P>
<P><FONT size=3><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-bidi-font-family: 'Times New Roman'; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN style="FONT-FAMILY: 宋体"><SPAN style="FONT-FAMILY: 宋体"><SPAN style="FONT-FAMILY: 宋体"> Thanks very much!</SPAN></SPAN></SPAN></SPAN></FONT></P>
<P><FONT size=3><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-bidi-font-family: 'Times New Roman'; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN style="FONT-FAMILY: 宋体"><SPAN style="FONT-FAMILY: 宋体"><SPAN style="FONT-FAMILY: 宋体"></SPAN></SPAN></SPAN> </P></SPAN></FONT>
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