./Job.xml output for 45: Energy of formation TMOS (re-do job_930)

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>12 Nov 2024 15:00:44 GMT</Date>
    <Characterization>
      <PropertyValue property="symmetry" type="text" units="">Fd-3m</PropertyValue>
      <PropertyValue property="setting" type="text" units="">Fd-3m</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">C</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">C2</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">2</PropertyValue>
      <PropertyValue property="symmetry" type="text" units="">P4/mmm</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P4/mmm</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">H</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">H2</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">2</PropertyValue>
      <PropertyValue property="symmetry" type="text" units="">P4/mmm</PropertyValue>
      <PropertyValue property="setting" type="text" units="">P4/mmm</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">O</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">O2</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">2</PropertyValue>
      <PropertyValue property="symmetry" type="text" units="">Fd-3m</PropertyValue>
      <PropertyValue property="setting" type="text" units="">Fd-3m</PropertyValue>
      <PropertyValue property="empirical formula" type="text" units="">Si</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">Si2</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">2</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="initial">
    <Date>12 Nov 2024 15:00:44 GMT</Date>
    <System>initial</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-18.196661</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">13.924612</PropertyValue>
      <PropertyValue dimensions="3 1" property="atomic derivatives" type="float" units="kJ/mol/m">0.000 0.000 0.000</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">11.300</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">0.041</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">-0.04098 -0.04098 -0.04098 0.00000 -0.00000 -0.00000</PropertyValue>
      <PropertyValue property="VASP energy" type="float" units="eV">-6.758749</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-10.272200</PropertyValue>
      <PropertyValue dimensions="3 1" property="atomic derivatives" type="float" units="kJ/mol/m">0.000 0.000 -15244678.820</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">1000.000</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-0.021</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">0.01943 0.01943 0.02497 0.00000 -0.00000 -0.00000</PropertyValue>
      <PropertyValue property="VASP energy" type="float" units="eV">-9.847163</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-6.810200</PropertyValue>
      <PropertyValue dimensions="3 1" property="atomic derivatives" type="float" units="kJ/mol/m">0.000 0.000 -525362507.445</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">1000.000</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-0.241</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">0.26153 0.26153 0.19985 -0.00000 0.00000 -0.00000</PropertyValue>
      <PropertyValue property="magnetic moment" type="float" units="ub">2.0000</PropertyValue>
      <PropertyValue property="VASP energy" type="float" units="eV">-10.849786</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">5.618091</PropertyValue>
      <PropertyValue dimensions="3 1" property="atomic derivatives" type="float" units="kJ/mol/m">0.000 0.000 0.000</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">40.880</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">0.002</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">-0.00173 -0.00173 -0.00173 0.00000 -0.00000 -0.00000</PropertyValue>
    </Results>
  </Calculation>
</MDRESULTS>