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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">> :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.82028<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">> Can I ask is the MMTOT per formula unit<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">As the output quoted above tells, it is per unit cell (where ‘unit cell’ is the one you have defined in case.struct).<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Stefaan<o:p></o:p></span></p>
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<p class="MsoNormal"><b><span lang="NL">Van:</span></b><span lang="NL"> Wien [mailto:wien-bounces@zeus.theochem.tuwien.ac.at]
<b>Namens </b>Sherif Yehia<br>
<b>Verzonden:</b> zaterdag 24 februari 2018 19:30<br>
<b>Aan:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Onderwerp:</b> Re: [Wien] Wien Digest, Vol 147, Issue 4<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;font-family:"Helvetica",sans-serif;color:black">Dear Users
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;font-family:"Helvetica",sans-serif;color:black"> In calculating YFe2 I got this result for the moment as follows
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<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;font-family:"Helvetica",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;font-family:"Helvetica",sans-serif;color:black">SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY<br id="yui_3_16_0_ym19_1_1519496349582_4093">
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.98948<br id="yui_3_16_0_ym19_1_1519496349582_4094">
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = -0.31749<br id="yui_3_16_0_ym19_1_1519496349582_4095">
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 2.11118<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;font-family:"Helvetica",sans-serif;color:black">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.82028<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;font-family:"Helvetica",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:18.0pt;font-family:"Helvetica",sans-serif;color:black">Can I ask is the </span><span style="font-size:10.0pt;font-family:"Helvetica",sans-serif;color:black">
</span><span style="font-size:18.0pt;font-family:"Helvetica",sans-serif;color:black">MMTOT </span><span style="font-size:10.0pt;font-family:"Helvetica",sans-serif;color:black">
</span><span style="font-size:18.0pt;font-family:"Helvetica",sans-serif;color:black">per formula unit
</span><span style="font-size:10.0pt;font-family:"Helvetica",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;font-family:"Helvetica",sans-serif;color:black">Thank you<o:p></o:p></span></p>
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