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I forget how to multiply...</div>
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It is "formula units" that should be taken into account and not primitive cells<br>
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With x=0.0125=1/16 would require a supercell of 8 (=2x2x2), that is 8 primitive cells, 16 formula units = 112 atoms</div>
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With x=0.01 = 1/100 => 100 formula units => 100*7 =700 atoms</div>
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This could be done, but it requires a lot of computer time<br>
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So, if you do it with a 2x2x2 supercell you would have an approximation, but not a bad one.<br>
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LiMn1-x NdxO4</div>
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With x=0.125=1/8 would require a supercell of 8 (=2x2x2), that is 8 primitive cells, 16 formula units = 112 atoms</div>
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With x=0.01 = 1/100 = **1,200** => 1,400 atoms</div>
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LiMn1.99Nd0.01O4<br>
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This would require a supercell of 100 size, which would be very difficult to calculate due to its large size.</div>
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A larger doping would require a smaller supercell<br>
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<div> At present we are working on LiMn2O4 spinel Fd-3m.</div>
<div>Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of super cell.</div>
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<div>Thanks </div>
<div>Sundare</div>
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