./Job.xml output for 1002: Bi2WO6_1_001_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> 6 Apr 2025 07:04:39 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="">W8Bi16O48</PropertyValue>
      <PropertyValue property="primitive Z" type="text" units="">8</PropertyValue>
    </Characterization>
  </System>
  <Calculation id="initial">
    <Date> 6 Apr 2025 07:04:39 GMT</Date>
    <System>initial</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">1991.417272</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">-1.526600</PropertyValue>
      <PropertyValue dimensions="3 72" property="atomic derivatives" type="float" units="kJ/mol/m">-496045224.871 -1515928326.061 -336957139.416
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243688583.719 1244296814.016 -14676462.338
-220454615.341 1189701124.984 58625650.104
1377238156.317 538234473.783 -350831609.277
-815422928.653 384863689.462 -586497098.786
421160357.560 115926043.653 149090401.565
-141191038.605 202129763.178 255875699.942
437066689.758 588968954.545 -105301612.294
-852597278.057 657393156.918 -29593522.419
-482015482.428 -628119810.496 -506979544.643
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621419292.696 -720160240.197 460022885.086
-560653529.246 -698609310.316 430870458.530
-478351664.337 577834307.440 61111826.784
-11170177.105 436406330.095 -4571357.122
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-1370089242.970 49028365.480 228728254.579
-118135793.061 307549728.513 442499349.453
-108216675.792 138554520.028 231775825.994
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-650819198.836 631172858.896 -159315805.653
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-720610465.387 -816780242.498 436885402.111
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104106050.617 540748748.936 3729265.020
-496045224.871 -1515928326.061 -336957139.416
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243688583.719 1244296814.016 -14676462.338
-220454615.341 1189701124.984 58625650.104
1377238156.317 538234473.783 -350831609.277
-815422928.653 384863689.462 -586497098.786
421160357.560 115926043.653 149090401.565
-141191038.605 202129763.178 255875699.942
437066689.758 588968954.545 -105301612.294
-852597278.057 657393156.918 -29593522.419
-482015482.428 -628119810.496 -506979544.643
806665509.802 -550805849.547 -469566595.569
277467199.284 -316708873.713 458017903.893
130646391.418 -523418209.490 467521514.751
621419292.696 -720160240.197 460022885.086
-560653529.246 -698609310.316 430870458.530
-478351664.337 577834307.440 61111826.784
-11170177.105 436406330.095 -4571357.122
-706044554.442 -1344598433.505 -335072457.094
820873975.080 -1356900422.646 -358731235.180
292301194.479 1389496204.091 60229635.059
-432956064.583 1145611514.269 21693896.516
923907688.695 778796728.582 -65803482.778
-1370089242.970 49028365.480 228728254.579
-118135793.061 307549728.513 442499349.453
-108216675.792 138554520.028 231775825.994
390777475.835 566699660.335 -199896625.014
-650819198.836 631172858.896 -159315805.653
-640453274.482 -658380907.871 -448393994.163
773780508.406 -694748102.046 -530317525.738
558419493.825 206080766.989 156709330.101
37263710.822 -424373727.578 408855765.023
406594446.616 -564724158.429 454489136.992
-720610465.387 -816780242.498 436885402.111
-413653998.546 558528266.088 64921291.053
104106050.617 540748748.936 3729265.020</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">2791.510</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-1.393</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.34755 1.08053 1.75212 0.06750 0.00690 -0.00165</PropertyValue>
      <PropertyValue property="magnetic moment" type="float" units="ub">0.0000</PropertyValue>
    </Results>
  </Calculation>
</MDRESULTS>