./Job.xml output for 744: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
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>30 Jun 2025 11:36:30 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="">C110N10O25H52</PropertyValue> <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue> <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue> </Characterization> </System> <Calculation id="initial"> <Date>30 Jun 2025 11:36:30 GMT</Date> <System>initial</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.541663</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.379000</PropertyValue> <PropertyValue dimensions="3 197" 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<PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue> <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue> </Characterization> </System> <Calculation id="0.005_-e1"> <Date>30 Jun 2025 13:40:29 GMT</Date> <System>0.005_-e1</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.451225</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.344900</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">-245327520.194 -241235848.760 206568939.378 -174349546.335 193604661.282 30799113.707 -155561259.137 -396234179.139 147191113.183 -530463173.800 -413997388.905 -167174724.170 -276353389.092 381049499.823 -138381134.146 529311401.405 28936841.716 346310964.595 463012502.902 -41256487.199 392438009.310 369934896.208 408911953.851 299467661.421 314793792.785 148981759.329 582461378.301 -412766432.158 -408553824.622 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units="GPa">-1.191</PropertyValue> <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.30620 1.04261 1.22279 0.07744 -0.29873 -0.13960</PropertyValue> </Results> </Calculation> <System id="0.005_-e2"> <Date>30 Jun 2025 13:40:52 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="">C110N10O25H52</PropertyValue> <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue> <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue> </Characterization> </System> <Calculation id="0.005_-e2"> <Date>30 Jun 2025 13:40:52 GMT</Date> <System>0.005_-e2</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.431488</PropertyValue> <PropertyValue property="Fermi energy" type="float" 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0.92381 1.13883 0.08883 -0.27991 -0.08909</PropertyValue> </Results> </Calculation> <System id="0.005_+e3"> <Date>30 Jun 2025 13:41:04 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="">C110N10O25H52</PropertyValue> <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue> <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue> </Characterization> </System> <Calculation id="0.005_+e3"> <Date>30 Jun 2025 13:41:04 GMT</Date> <System>0.005_+e3</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.633838</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.400800</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" 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-263511486.814 665868416.020 -214161279.036 361280766.373 219268669.751 -778071563.266 461198821.308 60755993.851 -139240644.296 -445799264.454 243455890.052 172689914.299 -275759506.451 216245267.214 -1170366320.885 -534758564.977 -764272970.042 289726546.388 -293307838.679 717842145.357</PropertyValue> <PropertyValue property="cell volume" type="float" units="Ang^3">2432.190</PropertyValue> <PropertyValue property="pressure" type="float" units="GPa">-1.099</PropertyValue> <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.23928 0.93068 1.12681 0.08629 -0.28199 -0.09447</PropertyValue> </Results> </Calculation> <System id="0.005_+e4"> <Date>30 Jun 2025 13:41:20 GMT</Date> </System> <Calculation id="0.005_+e4"> <Date>30 Jun 2025 13:41:20 GMT</Date> <System>0.005_+e4</System> </Calculation> <System id="0.005_-e4"> <Date>30 Jun 2025 13:41:24 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="">C110N10O25H52</PropertyValue> <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue> <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue> </Characterization> </System> <Calculation id="0.005_-e4"> <Date>30 Jun 2025 13:41:24 GMT</Date> <System>0.005_-e4</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.506497</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.376500</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">-320812163.479 -265831497.825 218009128.579 -48705575.165 -224547713.846 400829870.754 -487127377.499 -98024880.226 -531995341.653 -552020393.822 -675445259.083 -320566878.789 -264729126.193 549026641.720 -166088660.949 651150564.453 -323850765.280 245726534.438 500521410.670 -300534974.221 -111771398.474 424741265.780 -862343865.213 213079807.060 -211009741.819 -199698582.909 -374744290.926 466785637.283 -476624098.269 -67588719.331 256635405.614 77127371.902 -91416638.389 231351482.035 -93211414.238 -39125862.822 102210082.001 139478060.390 209567790.824 336856352.945 143642771.225 -72770881.666 -28721964.178 -262033692.679 75411564.041 -134370086.780 -269558034.810 188561589.599 12821026.404 -144073066.183 -242598793.267 190596375.757 403009279.800 102859475.972 -145472092.884 -533387040.535 -53047328.292 -394730036.377 18287267.124 295573958.068 81438586.710 -86750543.499 425097396.188 159582384.512 23318297.979 331112955.178 382338765.048 203467021.276 -123404045.735 128926522.496 -445515724.609 113415938.173 59735955.423 -243123993.064 362105473.307 -323605571.466 579712778.380 -39377450.178 3294788.908 -1113135811.127 201135943.554 -378256091.835 -173603691.663 -164958577.104 -125774985.280 -863131933.507 -44846833.949 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-126784806.788 197728501.707 420228837.493 207465917.242 473392498.972 -117466387.163 -145734617.127 353395716.018 167604479.245 -408001095.259 221091745.185 -377683085.069 -387028021.195 -70731143.893 -180210628.112 -147856725.137 335412323.445</PropertyValue> <PropertyValue property="cell volume" type="float" units="Ang^3">2444.400</PropertyValue> <PropertyValue property="pressure" type="float" units="GPa">-1.112</PropertyValue> <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.25204 0.98526 1.09811 -0.03684 -0.25665 -0.15757</PropertyValue> </Results> </Calculation> <System id="0.005_+e5"> <Date>30 Jun 2025 13:41:25 GMT</Date> </System> <Calculation id="0.005_+e5"> <Date>30 Jun 2025 13:41:25 GMT</Date> <System>0.005_+e5</System> </Calculation> <System id="0.005_-e5"> <Date>30 Jun 2025 13:41:29 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="">C110N10O25H52</PropertyValue> <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue> <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue> </Characterization> </System> <Calculation id="0.005_-e5"> <Date>30 Jun 2025 13:41:29 GMT</Date> <System>0.005_-e5</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.481207</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.375200</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">-334927592.503 -325324591.766 141196733.302 -321929031.826 -751140245.234 240860781.255 -298337479.537 -563122399.926 -120934013.004 -86473170.677 309423653.992 -208862271.833 -294505651.901 -75278763.969 409035199.872 -378463486.216 -1118007827.582 -398111473.851 355572797.209 170612764.770 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units="">1</PropertyValue> </Characterization> </System> <Calculation id="0.005_+e6"> <Date>30 Jun 2025 13:41:33 GMT</Date> <System>0.005_+e6</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.508204</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.371200</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">37348098.217 703845442.585 -174408934.599 -170108686.672 -803288344.357 426245408.543 384109428.801 -937468207.817 689613643.664 9918450.992 215568999.825 -283495097.801 -34946468.597 -804987140.973 226480924.519 -543338260.556 -206714736.489 -510334151.549 350252217.063 371722019.472 -14396795.012 -435719933.645 36615719.366 -595998663.163 717083056.018 -100636374.887 935003791.483 43148932.662 -183971418.581 678153508.331 -131864006.326 200882028.344 382983397.660 398958991.968 -631519718.334 605954655.733 -113494906.161 674784327.459 663326958.244 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units="Ang^3">2444.400</PropertyValue> <PropertyValue property="pressure" type="float" units="GPa">-1.134</PropertyValue> <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.25849 0.98963 1.15244 0.13643 -0.24535 -0.00673</PropertyValue> </Results> </Calculation> <System id="0.005_-e6"> <Date>30 Jun 2025 13:41:38 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="">C110N10O25H52</PropertyValue> <PropertyValue property="primitive cell formula" type="text" units="">C110N10O25H52</PropertyValue> <PropertyValue property="primitive Z" type="text" units="">1</PropertyValue> </Characterization> </System> <Calculation id="0.005_-e6"> <Date>30 Jun 2025 13:41:38 GMT</Date> <System>0.005_-e6</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.491122</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.380100</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">-655585973.882 145408896.557 -316586238.575 -721962955.393 -247624810.282 -198117089.570 209555435.289 -295219228.850 221323863.619 -195853862.540 17130323.418 -40325351.203 -79490323.324 -452659193.925 488416642.724 -340189618.155 -215942889.077 -349892256.886 131043885.265 -757473839.183 431617346.980 37288290.262 -785069301.278 188447600.382 484028466.359 -150851599.534 691547541.502 -297764290.123 -436014675.843 -375820813.077 -42805484.585 -705549969.305 -559469481.789 405917844.513 -108930878.740 491138424.866 -277811532.610 -18600990.289 187229961.003 178502392.941 118915404.987 -139312270.142 -743252975.806 -512335535.680 668340767.453 -296145177.759 -418677173.370 135014719.392 -322985161.523 -210241436.115 -218530455.632 252695235.598 630008045.409 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