Stage_1/Job.xml output for 1025: Optical_PFA2PTFE6_geofrom1012

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>25 Jul 2025 12:52:15 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="">C9OF18H</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C18O2F36H2</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">2</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="initial">
    <Date>25 Jul 2025 12:52:15 GMT</Date>
    <System>initial</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-320.300602</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-2.424600</PropertyValue>
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4699805600.364 -2294186536.478 -6438644014.143</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">738.670</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-6.063</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">3.74087 7.07797 7.36951 1.13980 -0.05401 -0.44464</PropertyValue>
    </Results>
  </Calculation>
</MDRESULTS>