Stage_1/Job.xml output for Job 1010

Stage_1/Job.xml output for 1010: TiO2_Ana_sp

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> 8 Apr 2025 16:43:17 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> 8 Apr 2025 16:43:17 GMT</Date>
    <System>initial</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-147.070325</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">5.782400</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 -7703377111.408
0.000 0.000 -7703377111.408
0.000 0.000 7703377111.408
0.000 0.000 7703377111.408
0.000 0.000 -7703377111.408
0.000 0.000 -7703377111.408
0.000 0.000 7703377111.408
0.000 0.000 7703377111.408
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 -7703377111.408
0.000 0.000 -7703377111.408
0.000 0.000 7703377111.408
0.000 0.000 7703377111.408
0.000 0.000 -7703377111.408
0.000 0.000 -7703377111.408
0.000 0.000 7703377111.408
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0.000 0.000 0.000
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0.000 0.000 -7703377111.408
0.000 0.000 7703377111.408
0.000 0.000 7703377111.408
0.000 0.000 -7703377111.408
0.000 0.000 -7703377111.408
0.000 0.000 7703377111.408
0.000 0.000 7703377111.408
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 -7703377111.408
0.000 0.000 -7703377111.408
0.000 0.000 7703377111.408
0.000 0.000 7703377111.408
0.000 0.000 -7703377111.408
0.000 0.000 -7703377111.408
0.000 0.000 7703377111.408
0.000 0.000 7703377111.408</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">556.150</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-3.139</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">2.72012 2.72012 3.97702 -0.00000 -0.00000 -0.00000</PropertyValue>
      <PropertyValue property="magnetic moment" type="float" units="ub">3.5220</PropertyValue>
    </Results>
  </Calculation>
</MDRESULTS>