<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14pt"><div style="" class="">Dear Community Fellows</div><div style="" class=""><br style="" class=""></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class=""><span class="" style="font-weight: bold;">Do we have to consider all position Under MULT in calculating raitio for doping ? <br style="" class=""></span></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class=""><br style="" class=""></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica
Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class="">I want to replace Ca atoms in my structure file by Mg with of 25% doping. In structure file (below), for second atom Ca2 the MULT is 2. Total mentioned atoms are 2 but total positions are 3. In supercell structure (pasted just under first structure file) the total mentioned atoms are 6 but total Positions are 9 for Ca atoms. My question is that <span class="" style="font-weight: bold;">If we replace Ca atom having MULT 2 then will it be counted as replacement of 2 atoms or 1 ?</span> Kindly through some light on ''number of equivalent atoms of this kind''<br style="" class=""></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class=""><br style="" class=""></div><div style="color: rgb(0, 0, 0);
font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class="">Thanks a bunch</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class="">Adam Bakheet<br style="" class=""></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class=""><br style="" class=""></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class=""><br style="" class=""></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family:
HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class=""><br style="" class=""></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class="">Ca3 <br class=""
style="">R 5166_R-3m <br style="" class=""> RELA<br style="" class=""> 9.918609 9.918609 35.287815 90.000000 90.000000120.000000<br style="" class="">ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br style="" class=""> MULT= 1 ISPLIT= 4<br style="" class="">Ca1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 20.00000<br style="" class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br style=""
class=""> 0.0000000 1.0000000 0.0000000<br style="" class=""> 0.0000000 0.0000000 1.0000000<br style="" class="">ATOM -2: X=0.20315006 Y=0.20315006 Z=0.20315006<br style="" class=""> MULT= 2 ISPLIT= 4<br style="" class=""> -2: X=0.79684994 Y=0.79684994 Z=0.79684994<br style="" class="">Ca2 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 20.00000<br style="" class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br style=""
class=""> 0.0000000 1.0000000 0.0000000<br style="" class=""> 0.0000000 0.0000000 1.0000000<br style="" class="">ATOM -3: X=0.40532944 Y=0.40532944 Z=0.40532944</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class=""><br style="" class=""></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class=""><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica
Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class=""><br style="" class=""></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class="">Structure File after 1*1*1 supercell fomation</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class=""><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class=""><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color:
transparent; font-style: normal;" class=""><br style="" class=""></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class="">Ca3 <br style="" class="">H LATTICE,NONEQUIV. ATOMS 15 <br style="" class="">MODE OF CALC=RELA unit= <br style="" class=""> 9.918609 9.918609 35.287815 90.000000
90.000000120.000000<br style="" class="">ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br style="" class=""> MULT= 1 ISPLIT= 4<br style="" class="">Ca NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 20.0<br style="" class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br style="" class=""> 0.0000000 1.0000000 0.0000000<br style="" class=""> 0.0000000 0.0000000 1.0000000<br style="" class="">ATOM 2: X=0.33333333 Y=0.66666667 Z=0.66666667<br style=""
class=""> MULT= 1 ISPLIT= 4<br style="" class="">Ca NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 20.0<br style="" class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br style="" class=""> 0.0000000 1.0000000 0.0000000<br style="" class=""> 0.0000000 0.0000000 1.0000000<br style="" class="">ATOM 3: X=0.66666667 Y=0.33333333 Z=0.33333333<br style="" class=""> MULT= 1 ISPLIT= 4<br style=""
class="">Ca NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 20.0<br style="" class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br style="" class=""> 0.0000000 1.0000000 0.0000000<br style="" class=""> 0.0000000 0.0000000 1.0000000<br style="" class="">ATOM 4: X=0.00000000 Y=0.00000000 Z=0.20315006<br style="" class=""> MULT= 2 ISPLIT= 4<br style="" class="">ATOM 4: X=0.00000000 Y=0.00000000 Z=0.79684994<br style="" class="">Ca NPT=
781 R0=0.00005000 RMT= 2.0000 Z: 20.0<br style="" class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br style="" class=""> 0.0000000 1.0000000 0.0000000<br style="" class=""> 0.0000000 0.0000000 1.0000000<br style="" class="">ATOM 5: X=0.33333333 Y=0.66666667 Z=0.86981673<br style="" class=""> MULT= 2 ISPLIT= 4<br style="" class="">ATOM 5: X=0.33333333 Y=0.66666667 Z=0.46351661<br style="" class="">Ca NPT= 781 R0=0.00005000 RMT= 2.0000 Z:
20.0<br style="" class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br style="" class=""> 0.0000000 1.0000000 0.0000000<br style="" class=""> 0.0000000 0.0000000 1.0000000<br style="" class="">ATOM 6: X=0.66666667 Y=0.33333333 Z=0.53648339<br style="" class=""> MULT= 2 ISPLIT= 4<br style="" class="">ATOM 6: X=0.66666667 Y=0.33333333 Z=0.13018327<br style="" class="">Ca NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 20.0<br style="" class="">LOCAL ROT MATRIX: 1.0000000
0.0000000 0.0000000<br style="" class=""> 0.0000000 1.0000000 0.0000000<br style="" class=""> 0.0000000 0.0000000 1.0000000<br style="" class="">ATOM 7: X=0.00000000 Y=0.00000000 Z=0.40532944<br style="" class=""> MULT= 2 ISPLIT= 4<br style="" class="">ATOM 7: X=0.00000000 Y=0.00000000 Z=0.59467056<br style="" class=""></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;" class=""><br style="" class=""></div></div></body></html>