./Job.xml output for 777: Layer_conf1_W_B_initial

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>18 Feb 2025 12:48:46 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="">WS2</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">W16S32</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">16</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="initial">
    <Date>18 Feb 2025 12:48:46 GMT</Date>
    <System>initial</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-393.558090</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-3.817500</PropertyValue>
      <PropertyValue dimensions="3 48" property="atomic derivatives" type="float" units="kJ/mol/m">-7331456543.382 2097141624.889 -11914181126.856
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-5494143863.165 -2722093473.140 8816842618.643
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7116479040.251 4304000363.459 -2548347651.088</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">4416.490</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">1.666</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">0.41933 -1.62715 -3.79002 -0.00660 0.00025 -0.00377</PropertyValue>
    </Results>
  </Calculation>
</MDRESULTS>