atom.info

VASP outcar

Table 553. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source VASP outcar
idatom.info
nameAtom additional information
pattern\s+Mass\sof\sIons\sin\sam.*
endPattern\s*
endPattern2\s*Atomic\sWigner-Seitz\sradii.*
repeat*
xml:baseatom.info.xml


Output text. 

<comment class="example,output" id="atom.info">
  Mass of Ions in am
   POMASS = 140.12 16.00 12.01  1.00
  Ionic Valenz
   ZVAL   =  12.00  6.00  4.00  1.00
  Atomic Wigner-Seitz radii
 </comment>

Output text. 

<comment class="example.output" id="atom.info">
		<module cmlx:templateRef="atom.info">
			<list cmlx:templateRef="missingID">
				<list />	
			</list>
			<list cmlx:templateRef="missingID">
				<array dataType="xsd:double" dictRef="cc:mass" size="4">47.88 16.00 12.01 1.00</array>
			</list>
			<list cmlx:templateRef="missingID">
				<list />
			</list>
			<list cmlx:templateRef="missingID">
				<array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 6.00 4.00 1.00</array>
			</list>
		</module>    
	</comment>