Stage_1/Job.xml output for 596: Bi2WO6_1_hb

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 16:15:48 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>
      <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 16:15:48 GMT</Date>
    <System>initial</System>
    <Results>
      <PropertyValue property="VASP energy" type="float" units="eV">-271.331562</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">4.723800</PropertyValue>
      <PropertyValue dimensions="3 36" property="atomic derivatives" type="float" units="kJ/mol/m">-7180558821.397 3895304331.234 3787586505.586
7180558821.397 3895304331.234 -3787586505.586
7180558821.397 3895304331.234 3787586505.586
-7180558821.397 3895304331.234 -3787586505.586
6351467697.616 4144178764.458 -2763884789.092
-6351467697.616 4144178764.458 2763884789.092
-6351467697.616 4144178764.458 -2763884789.092
6351467697.616 4144178764.458 2763884789.092
-173689343.020 4209543257.453 -129617622.882
173689343.020 4209543257.453 129617622.882
173689343.020 4209543257.453 -129617622.882
-173689343.020 4209543257.453 129617622.882
3358518706.266 3655518009.337 -1795510487.895
-3358518706.266 3655518009.337 1795510487.895
-3358518706.266 3655518009.337 -1795510487.895
3358518706.266 3655518009.337 1795510487.895
733063480.963 -1014547812.402 186563813.132
-733063480.963 -1014547812.402 -186563813.132
-733063480.963 -1014547812.402 186563813.132
733063480.963 -1014547812.402 -186563813.132
-689509959.903 -2187088944.771 -1008207727.675
689509959.903 -2187088944.771 1008207727.675
689509959.903 -2187088944.771 -1008207727.675
-689509959.903 -2187088944.771 1008207727.675
2620732554.345 3077549083.305 -1828175053.876
-2620732554.345 3077549083.305 1828175053.876
-2620732554.345 3077549083.305 -1828175053.876
2620732554.345 3077549083.305 1828175053.876
1174021017.471 -8061329517.148 -2116952942.501
-1174021017.471 -8061329517.148 2116952942.501
-1174021017.471 -8061329517.148 -2116952942.501
1174021017.471 -8061329517.148 2116952942.501
-1901487258.779 -7719301942.837 -1979993018.947
1901487258.779 -7719301942.837 1979993018.947
1901487258.779 -7719301942.837 -1979993018.947
-1901487258.779 -7719301942.837 1979993018.947</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">508.230</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-0.997</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.00755 0.91092 1.07384 -0.00000 -0.00000 -0.00000</PropertyValue>
      <PropertyValue property="magnetic moment" type="float" units="ub">0.0001</PropertyValue>
      <PropertyValue property="VASP energy" type="float" units="eV">-334.729445</PropertyValue>
      <PropertyValue property="Fermi energy" type="float" units="eV">3.831600</PropertyValue>
      <PropertyValue dimensions="3 36" property="atomic derivatives" type="float" units="kJ/mol/m">24958091618.129 47806960999.903 -28147894799.693
-24958091618.129 47806960999.903 28147894799.693
-24958091618.129 47806960999.903 -28147894799.693
24958091618.129 47806960999.903 28147894799.693
-27801314448.729 46641235951.028 28987981186.002
27801314448.729 46641235951.028 -28987981186.002
27801314448.729 46641235951.028 28987981186.002
-27801314448.729 46641235951.028 -28987981186.002
-11853379363.967 106595156823.035 550325670.035
11853379363.967 106595156823.035 -550325670.035
11853379363.967 106595156823.035 550325670.035
-11853379363.967 106595156823.035 -550325670.035
32135501992.220 16062188139.706 -45361947631.320
-32135501992.220 16062188139.706 45361947631.320
-32135501992.220 16062188139.706 -45361947631.320
32135501992.220 16062188139.706 45361947631.320
-115085544185.198 -60864479718.280 -12593895680.577
115085544185.198 -60864479718.280 12593895680.577
115085544185.198 -60864479718.280 -12593895680.577
-115085544185.198 -60864479718.280 12593895680.577
85087313172.191 -110870763658.970 11463065750.344
-85087313172.191 -110870763658.970 -11463065750.344
-85087313172.191 -110870763658.970 11463065750.344
85087313172.191 -110870763658.970 -11463065750.344
24679279117.853 22461267141.133 -45113639116.476
-24679279117.853 22461267141.133 45113639116.476
-24679279117.853 22461267141.133 -45113639116.476
24679279117.853 22461267141.133 45113639116.476
-659074969.283 -34108905204.446 -12888628348.487
659074969.283 -34108905204.446 12888628348.487
659074969.283 -34108905204.446 -12888628348.487
-659074969.283 -34108905204.446 12888628348.487
-266218711.053 -33722660473.109 -13042469782.247
266218711.053 -33722660473.109 13042469782.247
266218711.053 -33722660473.109 -13042469782.247
-266218711.053 -33722660473.109 13042469782.247</PropertyValue>
      <PropertyValue property="cell volume" type="float" units="Ang^3">508.230</PropertyValue>
      <PropertyValue property="pressure" type="float" units="GPa">-8.687</PropertyValue>
      <PropertyValue dimensions="6" property="stress" type="float" units="GPa">8.79954 8.26970 8.99255 -0.00000 -0.00000 -0.00000</PropertyValue>
      <PropertyValue property="magnetic moment" type="float" units="ub">0.0000</PropertyValue>
    </Results>
  </Calculation>
</MDRESULTS>