<div dir="ltr"><br clear="all"><div>Dear Prof. Marks,</div><div><br></div><div> Please correct
me if I am wrong. After BVS we are getting two numbers at the two lat
column. Both are the oxidation state number, however, the second one is
rescaled as PBE gives 1% larger lattice parameter. Hence, I would choose
the 2nd number as oxidation states. In this regard I have obtained the
followings;</div><div><br></div><div>
<span></span>
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AlSnSe2</p><span class="gmail-im">
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
<br>
</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
BVSs are calculated for current lattice parameters</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 1 equiv 1 Sn BVS 1.44 1.57</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 2 equiv 1 Se BVS 1.59 1.72</p>
</span><p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 3 equiv 1 Al BVS 1.75 1.88 (approximate oxidation state of Al is +2 here)</p><p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent"><br></p><p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
<span></span>
</p><p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Al2Se3</p><span class="gmail-im">
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
<br>
</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
BVSs are calculated for current lattice parameters</p>
</span><p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 1 equiv 1 Al BVS 2.64 2.82 (approximate oxidation state of Al is +3 here)</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 2 equiv 1 Al BVS 2.61 2.79</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 3 equiv 1 Se BVS 1.69 1.80</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 4 equiv 1 Se BVS 1.76 1.88</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 5 equiv 1 Se BVS 1.81 1.93</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
<span></span>
</p><p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
SnSe2</p><span class="gmail-im">
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
<br>
</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
BVSs are calculated for current lattice parameters</p>
</span><p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 1 equiv 1 Sn BVS 3.87 4.17 (approximate oxidation state of Sn is +4 here)</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 2 equiv 1 Se BVS 1.94 2.09</p><p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent"><br></p><p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
<span></span>
</p><p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Li3Ni2SbO6</p><span class="gmail-im">
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
<br>
</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
BVSs are calculated for current lattice parameters</p>
</span><p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 1 equiv 1 Sb BVS 4.77 5.03 (approximate oxidation state of Sb is +5 here)</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 2 equiv 1 Ni BVS 2.27 2.41</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 3 equiv 1 Li BVS 0.87 0.92</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 4 equiv 1 Li BVS 0.87 0.93</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 5 equiv 1 O BVS 1.98 2.10</p>
<p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent">
Atom 6 equiv 1 O BVS 1.99 2.10</p><p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;direction:ltr;background:transparent"><br></p><p align="left" style="line-height:100%;margin-bottom:0cm;font-family:"Liberation Serif",serif;font-size:12pt;color:rgb(0,0,0);text-align:left;background:transparent">with regards,</p></div><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div></div>