./Stage_1/Job.xml output for 594: Bi2WO6_1_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>27 Sep 2024 09:50:26 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="">WBi2O6</PropertyValue>
      <PropertyValue property="primitive cell formula" type="text" units="">W4Bi8O24</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">4</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="initial">
    <Date>27 Sep 2024 09:50:26 GMT</Date>
    <System>initial</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-271.679095</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">5.222000</PropertyValue>
      <PropertyValue dimensions="3 36" property="atomic derivatives" type="float" units="kJ/mol/m">-7208020276.268 3695191113.244 2901596285.878
7208020276.268 3695191113.244 -2901596285.878
7208020276.268 3695191113.244 2901596285.878
-7208020276.268 3695191113.244 -2901596285.878
6203315758.641 3816307673.877 -1861128686.266
-6203315758.641 3816307673.877 1861128686.266
-6203315758.641 3816307673.877 -1861128686.266
6203315758.641 3816307673.877 1861128686.266
1828373315.242 -12591753021.609 13412706.735
-1828373315.242 -12591753021.609 -13412706.735
-1828373315.242 -12591753021.609 13412706.735
1828373315.242 -12591753021.609 -13412706.735
4915600811.084 9086538389.474 -3373064490.292
-4915600811.084 9086538389.474 3373064490.292
-4915600811.084 9086538389.474 -3373064490.292
4915600811.084 9086538389.474 3373064490.292
2835351711.478 2000083578.488 275307368.414
-2835351711.478 2000083578.488 -275307368.414
-2835351711.478 2000083578.488 275307368.414
2835351711.478 2000083578.488 -275307368.414
-2453689932.672 1297502663.989 -1218128150.460
2453689932.672 1297502663.989 1218128150.460
2453689932.672 1297502663.989 -1218128150.460
-2453689932.672 1297502663.989 1218128150.460
3051195265.578 8390948329.847 -3380291164.180
-3051195265.578 8390948329.847 3380291164.180
-3051195265.578 8390948329.847 -3380291164.180
3051195265.578 8390948329.847 3380291164.180
1071871393.457 -7985653518.722 -2121751453.341
-1071871393.457 -7985653518.722 2121751453.341
-1071871393.457 -7985653518.722 -2121751453.341
1071871393.457 -7985653518.722 2121751453.341
-1826274350.373 -7709165208.588 -1969991301.706
1826274350.373 -7709165208.588 1969991301.706
1826274350.373 -7709165208.588 -1969991301.706
-1826274350.373 -7709165208.588 1969991301.706</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">508.230</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-0.930</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">0.88148 0.81631 1.09160 -0.00000 -0.00000 -0.00000</PropertyValue>
      <PropertyValue property="magnetic moment" type="float" units="ub">0.0000</PropertyValue>
    </Results>
  </Calculation>
</MDRESULTS>