<div dir="ltr">Dear All,<div> how to take h,k,l for arbitrary direction for defining x and z axis in distorted structure as given in my previous mail. If anybody has experience in doing calculation such distorted structure, please let me know.</div><div><br></div><div>Regards</div><div>Wasim</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Apr 8, 2020 at 9:48 PM Wasim Raja Mondal <<a href="mailto:wasimr.mondal@gmail.com">wasimr.mondal@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear All,<div> Anybody have defined x and z axis such that d orbital come close to oxygen lob. How can I do that after observing polyhedral data. For example, I am giving an example of V atom surrounded by oxygen polyhedral....</div><div><br></div><div><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">Bond: l(V3-O4) = 2.11146(0) Å</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"> 8 O4 O 0.55347 0.75000 1.05347 ( 0, 0, 1)+ x, y, z</p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br></p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br></p></div><div><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0);min-height:14px"><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">Bond: l(V3-O1) = 2.11146(0) Å</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"> 5 O1 O -0.05347 0.75000 0.75000 (-1, 0, 0)+ x, y, z</p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br></p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br></p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">Bond: l(V3-O2) = 2.01618(0) Å</p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z</p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">
</p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"> 6 O2 O 0.44653 0.25000 0.94653 ( 0, 0, 0)+ x, y, z</p></div><div><br></div><div><br></div><div><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">Bond: l(V3-O5) = 2.01617(0) Å</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z</p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"> 9 O5 O 0.05347 0.25000 1.25000 ( 0, 0, 1)+ x, y, z</p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br></p></div><div><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0);min-height:14px"><br></p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">Bond: l(V3-O6) = 2.11146(0) Å</p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z</p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0);min-height:14px">
</p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"> 10 O6 O 0.25000 0.75000 0.44653 ( 0, 0, 0)+ x, y, z</p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br></p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)"><br></p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">Thanks</p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(0,0,0)">Wasim</p></div><div><br></div></div></div></div></div></div></div></div></div>
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