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51
<atom elementType="C" id="a1" xFract=" 0.000"
yFract="0.000" zFract=" 0.000" />
<atom elementType="Ta" id="a2" xFract=" 0.500"
yFract=" 0.500" zFract=" 0.500" />
</atomArray>
</molecule>
<crystal id="initStruct" dictRef="castep:ucell">
<scalar title="a" dictRef="cml:a" units="units:ang"
xmlns:cml="http://www.xml-cml.org/dict/cmlDict">
3.230
</scalar>
<scalar title="b" dictRef="cml:b" units="units:ang">
3.230
</scalar>
<scalar title="c" dictRef="cml:c" units="units:ang">
3.230
</scalar>
<scalar title="alpha" dictRef="cml:alpha"
dataType="xsd:double"
units="units:deg">60.000
</scalar>
<scalar title="beta" dictRef="cml:beta"
units="units:deg">60.000
</scalar>
<scalar title="gamma" dictRef="cml:gamma"
units="units:deg">60.000
</scalar>
</crystal>
</module>
<module title="Final System">
<molecule>
<atomArray>
<atom elementType="C" id="a1" xFract=" 0.000"
yFract="0.000" zFract=" 0.000" />
<atom elementType="Ta" id="a2" xFract=" 0.500"
yFract=" 0.500" zFract=" 0.500" />
</atomArray>
3.230 3.230 3.230 60.000 60.000 60.000 51
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