./Job.xml output for 776: heter_biocl_ws2
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>18 Feb 2025 07:22:29 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="">W8Bi9S16Cl9O9</PropertyValue> <PropertyValue property="primitive cell formula" type="text" units="">W16Bi18S32Cl18O18</PropertyValue> <PropertyValue property="primitive Z" type="text" units="">2</PropertyValue> </Characterization> </System> <Calculation id="initial"> <Date>18 Feb 2025 07:22:29 GMT</Date> <System>initial</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-665.114245</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.245700</PropertyValue> <PropertyValue dimensions="3 102" property="atomic derivatives" type="float" units="kJ/mol/m">6025034475.487 -13322776031.633 -13638765158.136 7255200265.494 -7232092650.140 6314752426.196 2834400469.201 -4621714934.444 3862138805.799 -217733347.102 6682936845.476 6596277305.195 -548081948.396 4574036027.875 -4367452055.223 -5826399160.280 6094755601.272 -6424968569.878 6414176604.722 -10785867947.769 -12283887696.900 -1518530288.127 -8253032083.682 9040842266.218 -1515847093.563 -2651608940.949 3158846355.677 -3099326473.631 13951340121.970 8327392467.366 194531605.874 2485665984.990 -4010400457.446 -2595753987.998 7984350416.237 -4228694355.604 -3785119437.138 -4160281530.835 8406245569.354 -7171863399.042 -8040004086.539 4926076535.558 5613558697.382 3849944448.576 3994332838.547 -3574251911.420 5670141851.489 5667058095.442 -6027559835.076 2991808968.247 -993697584.297 4720686247.540 8225290086.444 -7903842905.239 6140096171.781 -6106632908.958 2503727062.402 2147818330.821 -11049544178.403 -12166602988.896 -7705582364.774 3512204720.727 3743666103.791 1540390432.073 -5497072510.919 4801634163.682 5916049425.705 3740503542.039 -1641896812.502 -3375379843.751 9837040739.464 -5765156700.288 1333389863.226 11104264631.671 -5303175532.145 -6800951209.343 22624828897.745 -5499640040.488 2809067955.819 -5727831631.680 7914742750.222 375331568.981 -5079076118.276 4834927695.633 -1587740924.375 -5958505914.529 234331817.207 -4386786359.323 -13548699391.408 -2626565642.372 -1583321545.093 9615359275.292 -3544350409.840 4440213498.137 26609156598.999 -9141524758.022 -7471434180.340 -4896504931.556 8261547899.718 -612715370.388 -8564896248.358 6615017910.602 -1911144786.798 -6378453579.148 -347725844.849 -97857684.091 -17368271867.472 -1835034937.635 980470860.601 6997261309.601 3484742810.710 11639382347.741 23405252850.642 -6782435965.557 -5843445337.508 -3357375531.246 1726689884.508 -625973508.233 -6126654656.201 4602199670.331 2324198914.646 -12117738328.954 -6687396445.270 2497422798.984 -11716539842.896 -2398559893.234 3161276701.059 7162525562.263 3865910686.760 3276101644.891 24913246737.231 729636217.151 1874527072.751 -4468158313.644 2768352726.700 -1236794858.929 -4173855596.762 4401161385.074 -3229698162.435 -9108367912.914 -6486655158.514 -1184630399.910 -10861967554.872 -4554679910.187 474609767.841 156525947.722 1615850043.974 -912838574.096 -4606613786.101 408759036.783 5466298666.323 705766590.298 3816905934.112 143629826.650 -247641865.258 -3229086501.139 -685082706.123 -6403141411.553 -1354907161.087 1283671846.309 -2835792047.997 -5279950249.375 -33066427.124 315766708.629 3856852232.483 554553182.344 -4938839049.667 241340981.828 -5394325918.024 509112310.179 3960682908.396 250641939.252 -812747197.386 -3602354217.065 -193347843.567 -308979675.666 -1576468042.755 -388431871.851 -2607238712.949 -5260140449.365 -117823808.345 50817909.315 3780226619.252 207552991.257 -6090768219.406 350428531.207 -55163323.532 -6859399702.528 7995585742.166 121217260.293 -877902713.836 -3602354217.065 -75287282.760 -63034568.649 -1460905926.056 -95963664.399 -2723212138.714 -4033952438.567 350235808.061 -7423996007.184 5309412500.664 2137480140.002 111137664.778 47608859.694 -5779995677.824 11897583947.199 6318880705.358 -67947956.453 -2425515905.350 -2426596551.719 -223020818.743 2071741812.125 -1671180864.690 -1256760983.184 -1465490092.655 -3176488066.631 27463285.535 -4028019225.958 5705905499.360 -2368550542.436 -346478032.789 -159993092.433 6264627966.535 11807231570.872 6495535413.691 -1103739975.561 -224396277.358 -2456652800.010 183877745.106 1562544664.034 -1700880714.780 1557673361.763 -887065208.337 -2997457370.291 -497338004.146 -3829243998.037 5683897910.443 309514384.681 -28335862.623 45262571.537 -162648941.058 10732759414.829 2571205121.805 738194174.989 -59301700.519 -2361880578.374 -253640803.765 1639238136.522 -1757785627.552 -317327215.911 -2477521545.433 -3810579866.043 691080435.148 -980811101.146 6280359999.792 -612557535.414 1778117798.539 1551846867.031 1990614696.378 7954826822.846 3211890287.937 217812264.589 -1806283985.338 -3384238518.007 -752714992.628 5688806192.139 -1833371746.030 -466481266.662 -3047208124.812 -3881146709.856 466244514.201 -4906346129.353 3459557337.834 347158026.061 2025589987.973 1617424136.028 -1588451181.759 8175235718.337 3364428717.997 -881666166.664 -3002753058.901 -3096714269.290 -455985240.869 323486958.625 -1403971313.435 910155379.533 -3597891011.892 -3725163097.185 -627788610.438 -4595500019.623 3510878678.789 375805073.904 2312851158.155 1552529963.583 -78049394.811 19047723174.303 3185992018.659 758475969.192 -2918339336.416 -3112009692.086 197056965.464 436491057.469 -1150245494.119 -558814726.651 -2735428798.049 -4582033472.120</PropertyValue> <PropertyValue property="cell volume" type="float" units="Ang^3">4517.170</PropertyValue> <PropertyValue property="pressure" type="float" units="GPa">-0.753</PropertyValue> <PropertyValue dimensions="6" property="stress" type="float" units="GPa">0.05869 1.67462 0.52482 0.09145 -0.00053 -0.00568</PropertyValue> </Results> </Calculation> </MDRESULTS>