./Job.xml output for Job 779

./Job.xml output for 779: TiO2_Ana

Status: finished
<?xml version='1.0'?>
<!DOCTYPE MDRESULTS PUBLIC "-//MD//DTD MDRESULTS 1.0" "http://materialsdesign.com/DTD/mdresults_1_0.dtd">

<MDRESULTS>
  <System id="initial">
    <Date> 4 Mar 2025 17:04:41 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">P1</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P1</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">TiO2</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">Ti16O32</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">16</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="initial">
    <Date> 4 Mar 2025 17:04:41 GMT</Date>
    <System>initial</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-430.902119</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">3.393500</PropertyValue>
      <PropertyValue dimensions="3 48" property="atomic derivatives" type="float" units="kJ/mol/m">0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 -1644214027.857
0.000 0.000 -1644214027.857
0.000 0.000 1644214027.857
0.000 0.000 1644214027.857
0.000 0.000 -1644214027.857
0.000 0.000 -1644214027.857
0.000 0.000 1644214027.857
0.000 0.000 1644214027.857
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 -1644214027.857
0.000 0.000 -1644214027.857
0.000 0.000 1644214027.857
0.000 0.000 1644214027.857
0.000 0.000 -1644214027.857
0.000 0.000 -1644214027.857
0.000 0.000 1644214027.857
0.000 0.000 1644214027.857
0.000 0.000 0.000
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0.000 0.000 1644214027.857
0.000 0.000 1644214027.857
0.000 0.000 -1644214027.857
0.000 0.000 -1644214027.857
0.000 0.000 1644214027.857
0.000 0.000 1644214027.857
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 -1644214027.857
0.000 0.000 -1644214027.857
0.000 0.000 1644214027.857
0.000 0.000 1644214027.857
0.000 0.000 -1644214027.857
0.000 0.000 -1644214027.857
0.000 0.000 1644214027.857
0.000 0.000 1644214027.857</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">560.990</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">0.015</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">0.07526 0.07526 -0.19501 0.00000 -0.00000 -0.00000</PropertyValue>
      <PropertyValue property="magnetic moment" type="float" units="ub">0.0000</PropertyValue>
    </Results>
  </Calculation>
</MDRESULTS>