./Job.xml output for 742: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738
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 11:25:31 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 11:25:31 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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310139912.450 14754924.241 -133510576.630 -192960028.670 -246321283.814 -729724117.330 -155213207.917 44193146.878 695272085.485 -426317034.388 -6947707.046 13823788.245 389071594.556 -46700051.482 264657500.347 104860238.297 1001830705.643 236795046.319 176127954.899 -222899632.227 394586784.685 175411696.441 269957812.938 417435429.505 15041427.625 710027009.726 261362711.439 -174050805.370 59664329.578 234144890.023 -80435824.869 85091504.848 -42330874.886 -407336185.243 -308993898.917 -468218154.200 -683382195.077 -253268990.860 -401247988.347</PropertyValue> <PropertyValue property="cell volume" type="float" units="Ang^3">2444.410</PropertyValue> <PropertyValue property="pressure" type="float" units="GPa">-1.145</PropertyValue> <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.25814 1.00019 1.17657 0.08875 -0.27424 -0.12083</PropertyValue> <PropertyValue dimensions="6 6" property="elastic constant matrix" type="float" units="GPa">5.889 8.689 7.588 0.768 -0.416 -5.933 8.689 11.092 10.071 1.035 2.121 -6.282 7.588 10.071 7.569 6.621 -1.862 -4.804 0.768 1.035 6.621 15.811 -3.766 6.920 -0.416 2.121 -1.862 -3.766 11.749 5.132 -5.933 -6.282 -4.804 6.920 5.132 22.027</PropertyValue> <PropertyValue dimensions="6 6" property="elastic compliance matrix" type="float" units="GPa">-0.798535 0.574034 0.146941 -0.130300 -0.177938 0.063083 0.574034 -0.451246 0.117286 -0.047786 0.084614 0.046784 0.146941 0.117286 -0.267042 0.095798 -0.023263 -0.009888 -0.130300 -0.047786 0.095798 0.082184 0.076790 -0.071537 -0.177938 0.084614 -0.023263 0.076790 0.119810 -0.080902 0.063083 0.046784 -0.009888 -0.071537 -0.080902 0.114896</PropertyValue> <PropertyValue property="Mechanical stability" type="float" units="">0</PropertyValue> <PropertyValue property="Voigt bulk modulus" type="float" units="GPa">8.583</PropertyValue> <PropertyValue property="Reuss bulk modulus" type="float" units="GPa">6.262</PropertyValue> <PropertyValue property="Hill bulk modulus" type="float" units="GPa">7.422</PropertyValue> <PropertyValue property="Voigt shear modulus" type="float" units="GPa">9.798</PropertyValue> <PropertyValue property="Reuss shear modulus" type="float" units="GPa">-1.771</PropertyValue> <PropertyValue property="Hill shear modulus" type="float" units="GPa">4.013</PropertyValue> <PropertyValue property="Voigt Youngs modulus" type="float" units="GPa">21.291</PropertyValue> <PropertyValue property="Reuss Youngs modulus" type="float" units="GPa">-5.866</PropertyValue> <PropertyValue property="Hill Youngs modulus" type="float" units="GPa">7.713</PropertyValue> <PropertyValue property="Voigt longitudinal modulus" type="float" units="GPa">21.646</PropertyValue> <PropertyValue property="Reuss longitudinal modulus" type="float" units="GPa">3.900</PropertyValue> <PropertyValue property="Hill longitudinal modulus" type="float" units="GPa">12.773</PropertyValue> <PropertyValue property="Voigt Poisson's ratio" type="float" units="">0.0865</PropertyValue> <PropertyValue property="Reuss Poisson's ratio" type="float" units="">0.6561</PropertyValue> <PropertyValue property="Hill Poisson's ratio" type="float" units="">0.2709</PropertyValue> <PropertyValue property="Voigt Pughs ratio" type="float" units="">0.8760</PropertyValue> <PropertyValue property="Reuss Pughs ratio" type="float" units="">-3.5357</PropertyValue> <PropertyValue property="Hill Pughs ratio" type="float" units="">1.8494</PropertyValue> <PropertyValue property="speed of sound, transverse" type="float" units="m/s">1476</PropertyValue> <PropertyValue property="speed of sound, longitudinal" type="float" units="m/s">2633</PropertyValue> <PropertyValue property="speed of sound" type="float" units="m/s">1643</PropertyValue> <PropertyValue property="Debye temperature" type="float" units="K">237.3</PropertyValue> <PropertyValue property="Melting temperature (Lindemann)" type="float" units="K">92.9</PropertyValue> <PropertyValue property="Grueneisen parameter" type="float" units="">1.6058</PropertyValue> </Results> </Calculation> <System id="0.005_+e1"> <Date>30 Jun 2025 14:10:52 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_+e1"> <Date>30 Jun 2025 14:10:52 GMT</Date> <System>0.005_+e1</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.617194</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.399600</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" 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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_-e1"> <Date>30 Jun 2025 14:10:58 GMT</Date> <System>0.005_-e1</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.451197</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">-234601639.763 -244602263.514 217957448.865 -164415509.426 172689914.299 50138092.082 -166935011.541 -384774043.806 134799841.855 -520745094.215 -405115784.022 -165885458.945 -273545943.879 391793376.698 -144397705.196 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property="primitive Z" type="text" units="">1</PropertyValue> </Characterization> </System> <Calculation id="0.005_+e2"> <Date>30 Jun 2025 14:11:05 GMT</Date> <System>0.005_+e2</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.652019</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.397300</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">-840744178.369 -879964496.000 825416247.361 -650076176.766 -1055501270.411 -550086495.985 869967523.468 -493398737.006 539127741.573 -945747668.357 -1009247365.988 16330692.850 -84876627.310 1235813101.210 -1404654462.599 346883971.361 271109171.684 578235453.397 664616223.469 1752374425.176 461628576.383 1116933439.894 572507880.163 815030499.715 758446081.508 448855300.543 501380920.820 -379187227.831 -660098093.622 863736074.881 -626081518.412 -47821833.386 461413698.846 335208958.491 618833054.083 -760236727.654 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2025 14:11:13 GMT</Date> <System>0.005_-e2</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.431945</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.337800</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">-119901665.922 270450555.566 -317517374.570 141604297.209 -282904094.590 522725422.877 209863728.286 -372742341.422 307418130.308 -24424413.428 -1129816733.993 405402287.406 -25785304.499 -22891476.356 -30154481.095 207141946.144 220492427.921 127565631.426 -174910315.520 73569461.748 -252552732.401 -412206742.760 206239244.530 -291302314.996 -724495430.584 -753187160.737 -144397705.196 -33520895.849 -34049271.435 86237518.381 -231852862.956 -441560742.040 -937797199.470 251549970.560 1071652228.032 -638687667.278 336784727.099 986349085.007 1594964334.973 -556389570.418 -194145634.379 46556799.790 -1216923120.675 -502460707.440 803713616.074 263583112.659 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type="float" units="GPa">-1.091</PropertyValue> <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.23748 0.90840 1.12761 0.08939 -0.27766 -0.08251</PropertyValue> </Results> </Calculation> <System id="0.005_+e3"> <Date>30 Jun 2025 14:11:21 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 14:11:21 GMT</Date> <System>0.005_+e3</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.634778</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.401000</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">1028403894.447 111951197.034 791519048.560 -185439314.857 232640747.260 -616124813.146 -733950042.234 -592274119.180 -526253975.740 38821208.441 -782798869.091 585977815.349 291803695.917 1178818170.693 -172400916.484 467000514.821 -28507086.641 265478881.315 -105863000.139 -430113204.217 179527866.318 -181714770.874 20556617.754 -171545682.504 39036085.978 457044522.250 33211586.226 -51355731.461 30942365.399 -457336370.846 -64893016.323 445942516.146 -33924281.210 374459922.006 155929466.375 -289781780.249 228987829.123 533827428.981 1429666136.694 -236866672.164 41686242.274 -158147016.816 -510549029.086 -628803300.554 539296293.936 234646270.944 -400030348.968 -1321692846.709 1016370752.347 636467266.058 -445648173.118 173262921.066 713035295.251 313158175.705 33807399.232 306701871.850 151162605.978 -4082673.212 62171234.182 387777340.466 446515522.913 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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 14:11:37 GMT</Date> <System>0.005_+e4</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.496083</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.376400</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">158149867.596 173444860.357 13175298.557 -304839599.858 158105552.408 -268777308.211 -339864638.470 -34466393.364 -194807760.524 -232282618.031 36632014.348 -528188941.351 97053021.102 -287125278.619 -95045942.680 -134441712.625 -591781629.768 -53744073.062 596929799.159 18869230.759 646304459.705 381336003.206 396796415.102 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-42183947.423 -108584782.280 -956556435.968 742214752.682 40540228.741 345548697.434 18403480.785 -10600625.183 -426716329.487 -184086020.650 -730512001.634</PropertyValue> <PropertyValue property="cell volume" type="float" 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 0.13644 -0.24536 -0.00674</PropertyValue> </Results> </Calculation> <System id="0.005_-e6"> <Date>30 Jun 2025 14:11:52 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_-e6"> <Date>30 Jun 2025 14:11:52 GMT</Date> <System>0.005_-e6</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.490282</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.380500</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">-273098164.366 -1112888879.480 690902908.889 286311782.990 668268662.606 272106588.313 -171455798.187 522296783.382 -294024097.138 62840075.138 -620624105.633 454036236.725 -4311186.606 682153777.731 139240644.296 648281703.537 -402635569.613 700429146.385 143627013.441 -336927040.486 105289993.372 193944842.753 -379633501.720 84590123.927 -390862355.752 -85997034.891 -383842907.810 47354649.550 204538550.627 -455970134.563 114855626.672 101709336.764 -154353697.767 -322807349.250 577141931.640 -672495066.511 118178907.625 -202047567.205 -654087224.132 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units="Ang^3">2444.400</PropertyValue> <PropertyValue property="pressure" type="float" units="GPa">-1.200</PropertyValue> <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.32777 1.06168 1.21044 0.05045 -0.30605 -0.22701</PropertyValue> </Results> </Calculation> </MDRESULTS>