Stage_1/Job.xml output for 595: buLK5_FeWO4_001_2L_opt

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>27 Sep 2024 10:07:10 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="">WFeO4</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">W8Fe8O32</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">8</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="initial">
    <Date>27 Sep 2024 10:07:10 GMT</Date>
    <System>initial</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-404.265041</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-3.300300</PropertyValue>
      <PropertyValue dimensions="3 48" property="atomic derivatives" type="float" units="kJ/mol/m">13077529664.277 -6388415706.267 41402045601.569
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-10745772800.859 8596627833.539 -2668433438.865
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-45745690103.795 -20608208831.971 -8341063780.024
-15620423118.591 11594969025.139 23111416682.375
-3194897642.678 46016310469.611 -5323289609.415
-23323138390.030 -3020183803.156 -7025116823.394</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2609.090</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.144</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.15974 0.91162 1.36157 0.06024 0.01503 -0.46565</PropertyValue>
      <PropertyValue property="magnetic moment" type="float" units="ub">32.0000</PropertyValue>
    </Results>
  </Calculation>
</MDRESULTS>