Stage_1/Job.xml output for 592: Bi2WO6_1_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>26 Sep 2024 20:01:13 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>26 Sep 2024 20:01:13 GMT</Date>
    <System>initial</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-269.357788</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">4.106500</PropertyValue>
      <PropertyValue dimensions="3 36" property="atomic derivatives" type="float" units="kJ/mol/m">-161627846.256 -361269605.223 898166823.030
161627846.256 -361269605.223 -898166823.030
161627846.256 -361269605.223 898166823.030
-161627846.256 -361269605.223 -898166823.030
194094575.198 219933886.497 -907306840.610
-194094575.198 219933886.497 907306840.610
-194094575.198 219933886.497 -907306840.610
194094575.198 219933886.497 907306840.610
-506939740.494 1193951987.994 39412687.269
506939740.494 1193951987.994 -39412687.269
506939740.494 1193951987.994 39412687.269
-506939740.494 1193951987.994 -39412687.269
-25232294.776 655219703.522 -514926468.091
25232294.776 655219703.522 514926468.091
25232294.776 655219703.522 -514926468.091
-25232294.776 655219703.522 514926468.091
576637337.951 -466302134.352 389877055.602
-576637337.951 -466302134.352 -389877055.602
-576637337.951 -466302134.352 389877055.602
576637337.951 -466302134.352 -389877055.602
-117691892.415 -1605975567.024 -316698698.294
117691892.415 -1605975567.024 316698698.294
117691892.415 -1605975567.024 -316698698.294
-117691892.415 -1605975567.024 316698698.294
-751146006.015 -217466679.437 -551544755.081
751146006.015 -217466679.437 551544755.081
751146006.015 -217466679.437 -551544755.081
-751146006.015 -217466679.437 551544755.081
-276320095.236 252712494.581 -426087825.885
276320095.236 252712494.581 426087825.885
276320095.236 252712494.581 -426087825.885
-276320095.236 252712494.581 426087825.885
-377072824.725 329195913.442 -223784889.015
377072824.725 329195913.442 223784889.015
377072824.725 329195913.442 -223784889.015
-377072824.725 329195913.442 223784889.015</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">508.230</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">0.026</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">0.01354 -0.02735 -0.06561 -0.00000 -0.00000 -0.00000</PropertyValue>
      <PropertyValue property="magnetic moment" type="float" units="ub">0.0000</PropertyValue>
    </Results>
  </Calculation>
</MDRESULTS>