./Job.xml output for 746: MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-4)
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 15:05:19 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 15:05:19 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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-0.415 -5.932 9.294 10.605 11.215 1.728 1.785 -6.290 7.481 11.215 8.809 7.616 -1.967 -4.239 0.768 1.728 7.616 15.811 -3.766 6.920 -0.415 1.785 -1.967 -3.766 11.749 5.132 -5.932 -6.290 -4.239 6.920 5.132 22.027</PropertyValue> <PropertyValue dimensions="6 6" property="elastic compliance matrix" type="float" units="GPa">-0.569260 0.311106 0.272117 -0.200835 -0.120774 0.079129 0.311106 -0.213868 0.050777 -0.023353 0.030175 0.032788 0.272117 0.050777 -0.297828 0.127934 -0.002993 -0.009022 -0.200835 -0.023353 0.127934 0.061642 0.068873 -0.071546 -0.120774 0.030175 -0.002993 0.068873 0.131351 -0.076723 0.079129 0.032788 -0.009022 -0.071546 -0.076723 0.114686</PropertyValue> <PropertyValue property="Mechanical stability" type="float" units="">0</PropertyValue> <PropertyValue property="Voigt bulk modulus" type="float" units="GPa">9.032</PropertyValue> <PropertyValue property="Reuss bulk modulus" type="float" units="GPa">5.346</PropertyValue> <PropertyValue property="Hill bulk modulus" type="float" units="GPa">7.189</PropertyValue> <PropertyValue property="Voigt shear modulus" type="float" units="GPa">9.739</PropertyValue> <PropertyValue property="Reuss shear modulus" type="float" units="GPa">-2.527</PropertyValue> <PropertyValue property="Hill shear modulus" type="float" units="GPa">3.606</PropertyValue> <PropertyValue property="Voigt Youngs modulus" type="float" units="GPa">21.491</PropertyValue> <PropertyValue property="Reuss Youngs modulus" type="float" units="GPa">-8.997</PropertyValue> <PropertyValue property="Hill Youngs modulus" type="float" units="GPa">6.247</PropertyValue> <PropertyValue property="Voigt longitudinal modulus" type="float" units="GPa">22.016</PropertyValue> <PropertyValue property="Reuss longitudinal modulus" type="float" units="GPa">1.978</PropertyValue> <PropertyValue property="Hill longitudinal modulus" type="float" units="GPa">11.997</PropertyValue> <PropertyValue property="Voigt Poisson's ratio" type="float" units="">0.1034</PropertyValue> <PropertyValue property="Reuss Poisson's ratio" type="float" units="">0.7805</PropertyValue> <PropertyValue property="Hill Poisson's ratio" type="float" units="">0.2851</PropertyValue> <PropertyValue property="Voigt Pughs ratio" type="float" units="">0.9274</PropertyValue> <PropertyValue property="Reuss Pughs ratio" type="float" units="">-2.1160</PropertyValue> <PropertyValue property="Hill Pughs ratio" type="float" units="">1.9936</PropertyValue> <PropertyValue property="speed of sound, transverse" type="float" units="m/s">1433</PropertyValue> <PropertyValue property="speed of sound, longitudinal" type="float" units="m/s">2614</PropertyValue> <PropertyValue property="speed of sound" type="float" units="m/s">1598</PropertyValue> <PropertyValue property="Debye temperature" type="float" units="K">227.1</PropertyValue> <PropertyValue property="Melting temperature (Lindemann)" type="float" units="K">87.9</PropertyValue> <PropertyValue property="Grueneisen parameter" type="float" units="">1.6841</PropertyValue> </Results> </Calculation> <System id="0.005_+e1"> <Date>30 Jun 2025 19:09:18 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 19:09:18 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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58446690.198 8451849.808 349576889.356 -11102006.104 50281343.774 -286645922.322 234503019.252 34881786.920 489478914.597 -147978997.488 182431029.333 426833025.556 -368729854.340 -114243224.101 -87020057.473 83372484.548 187229961.003 172044568.992 408267321.239 249401195.185 -277024540.046 240233086.918 243098120.752 -582913226.920 -38677956.749 147047861.492 307314076.841 -315153721.658 -22204012.208 -232196025.591 -151560289.779 253985249.318 -386351950.499 -10815502.721 -86738899.302</PropertyValue> <PropertyValue property="cell volume" type="float" units="Ang^3">2456.630</PropertyValue> <PropertyValue property="pressure" type="float" units="GPa">-1.202</PropertyValue> <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.30376 1.05774 1.24336 0.08871 -0.28618 -0.14191</PropertyValue> </Results> </Calculation> <System id="0.005_-e1"> <Date>30 Jun 2025 19:09:24 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_-e1"> <Date>30 Jun 2025 19:09:24 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">-234817597.087 -245103644.435 217814197.173 -164343523.651 172260159.224 50424595.465 -166575082.667 -384201037.039 134799841.855 -519953250.693 -405760416.635 -164882697.104 -273258000.780 391578499.160 -143681446.738 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<PropertyValue property="primitive Z" type="text" units="">1</PropertyValue> </Characterization> </System> <Calculation id="0.005_+e2"> <Date>30 Jun 2025 19:09:35 GMT</Date> <System>0.005_+e2</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.680812</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.380700</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">420157211.647 66209363.958 228844577.431 1432516.917 4703786.890 499876778.057 -10743876.875 107474403.496 142177303.975 -119901665.922 1496659.465 -449667060.129 -79862818.102 -417710529.769 397738321.902 141031290.442 -164775080.161 -80722328.252 163879935.262 -313371984.200 253125739.168 -461986705.612 207465509.667 -373958541.086 -6517951.971 -106761708.513 47702813.324 261792466.514 276525653.558 534615313.285 101708701.081 304320757.910 715900329.085 359704997.765 428472224.018 3438040.600 -262150595.743 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units="Ang^3">2456.630</PropertyValue> <PropertyValue property="pressure" type="float" units="GPa">-1.174</PropertyValue> <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.31364 0.99036 1.21730 0.06564 -0.30721 -0.13928</PropertyValue> </Results> </Calculation> <System id="0.005_-e2"> <Date>30 Jun 2025 19:09:53 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 19:09:53 GMT</Date> <System>0.005_-e2</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.445573</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.329800</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">378470969.373 773343177.655 -110805183.501 -159940513.741 -9358150.712 -40755106.278 -137593249.842 -331350520.967 60881968.957 124843849.284 -419173166.107 364575555.282 88744422.985 -261452333.728 54435642.832 361997024.832 -239928587.091 138309508.300 87598409.452 84295342.179 31228868.782 -147907371.642 30521968.475 -143251691.663 -261864092.360 150162326.034 -153207684.233 63532125.252 87966616.689 190524749.911 -210651612.590 33761328.337 40683480.432 -99488299.860 -310978546.725 133940331.705 -367297337.423 -319976768.563 21559379.595 1719020.300 -276569346.416 -105289993.372 651508693.682 578405699.754 -351396399.649 -247252419.810 635058504.447 694126071.952 -467072140.666 4751061.131 259858568.676 36887310.603 209550590.166 123053203.138 183863546.249 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id="0.005_+e3"> <Date>30 Jun 2025 19:10:06 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 19:10:06 GMT</Date> <System>0.005_+e3</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.646259</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.392500</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">327115237.912 -81295335.019 659100320.645 41829493.966 -38677956.749 260775094.425 -175196818.904 528240613.006 -262414292.887 -316729490.266 -284139730.413 -247875315.225 295456614.054 10099244.262 -25514480.406 -159295881.129 -413567633.830 -42334082.014 164166438.646 -10672251.029 112605807.377 187802967.770 -435556768.501 200409829.331 -518857627.202 -301043430.029 -346654839.924 10600625.183 142821936.588 196632545.919 -534400435.748 -63818628.636 183661497.221 48132568.399 -484548847.049 72979966.300 91609456.818 94617742.343 186726085.650 190309872.374 330338400.974 83527852.054 -170254635.541 75995022.427 332115862.263 -106937387.826 -60810343.111 -426975564.553 62099608.336 -86380770.073 -59082414.124 66253907.394 172689914.299 86022284.496 -392079880.081 175483322.287 590111446.253 -78072171.956 -84375246.389 387991148.961 215450544.261 573150018.343 -75902015.732 133653828.321 244960392.743 401461084.147 587618439.201 179709247.191 329621429.821 628445171.324 365435065.432 553407654.608 47344684.095 505105464.803 -304249488.412 3724543.983 182287777.641 -641425.485 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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 19:10:21 GMT</Date> <System>0.005_-e3</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.465530</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.325100</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">526020211.786 112953958.876 539029480.990 -304123341.400 -369374486.952 -12309567.475 -138810889.221 -73416491.977 -336101582.097 196756198.499 31013991.245 -215597395.241 -131146923.717 -48705575.165 -53629402.155 -224690278.373 -438135298.951 -208614775.095 -14540046.704 -71840723.369 103443558.251 -318018755.491 -232210992.185 171038200.699 -340151141.853 -23564903.279 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-85879389.152 -63532125.252 499941205.326</PropertyValue> <PropertyValue property="cell volume" type="float" units="Ang^3">2432.190</PropertyValue> <PropertyValue property="pressure" type="float" units="GPa">-1.079</PropertyValue> <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.23540 0.89368 1.10731 0.06739 -0.29370 -0.09360</PropertyValue> </Results> </Calculation> <System id="0.005_+e4"> <Date>30 Jun 2025 19:10:35 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 19:10:35 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 173445039.423 13103672.264 -304911225.704 158105552.408 -268777308.211 -339864638.470 -34538019.658 -194807581.458 -232282618.031 36560388.055 -528188762.285 97053021.102 -287125099.553 -95117568.973 -134441712.625 -591781808.834 -53672446.768 596929799.159 18940857.052 646304280.640 381407629.052 396796415.102 577315088.205 106865761.980 63576751.567 240002519.194 338575373.245 -420940206.113 886204553.299 -481325683.987 -342927533.224 -436561721.659 -437777169.721 -201785056.839 63320329.436 -45267534.565 -240739195.622 -456514300.107 87813286.989 9041387.028 365842217.039 -10815502.721 446192593.083 1045982758.726 16832073.770 280020666.567 558912681.814 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dimensions="6" property="stress" type="float" units="GPa">1.27216 1.02878 1.22789 0.12134 -0.28510 -0.10512</PropertyValue> </Results> </Calculation> <System id="0.005_-e4"> <Date>30 Jun 2025 19:10:39 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="">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 19:10:39 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" 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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 19:10:42 GMT</Date> <System>0.005_+e5</System> <Results> <PropertyValue property="VASP energy" type="float" units="eV">-1428.521505</PropertyValue> <PropertyValue property="Fermi energy" type="float" units="eV">-0.374600</PropertyValue> <PropertyValue dimensions="3 197" property="atomic derivatives" type="float" units="kJ/mol/m">-490922318.042 -426818415.309 -229694421.165 -75207070.973 -312073810.287 -114628213.190 -11273083.268 -168392363.550 -132121502.851 -817660160.147 -818325288.623 -180100375.549 63305287.915 226409298.673 4783920.143 -199108561.317 -607315546.804 24134300.528 149397227.645 -4225924.904 34365042.159 -130248296.210 113956720.718 -187548972.875 -77422830.363 142821936.588 -59184269.118 409057762.154 226480924.519 571984122.246 281218616.326 20628243.599 509487853.316 461567714.179 -388140458.560 224897250.158 598245902.756 427319796.230 161166681.126 372533187.246 382625268.431 -146116922.468 232907576.691 384917295.498 -49431095.799 57966263.997 347958359.049 306771833.727 -106303268.163 414069014.751 405309916.347 -335502393.509 117466387.163 -83178361.176 -135371008.721 134513338.471 -86686975.163 207567268.447 -508830008.786 30423447.228 294671108.639 27790828.183 -86902570.307 385574007.437 113885094.872 52468945.972 414761184.839 584395276.138 238838054.727 156278365.661 446658774.604 118293330.628 -84569701.928 -31372120.474 -266021844.700 100112428.550 -172188533.379 266054613.730 -426053786.272 -243742753.364 -305851614.922 -27437347.052 648930163.232 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-54881856.734 53705215.797 -447160155.525 263520475.466 561760364.178 12749400.558 888618359.390 -196187103.871 157934990.058 173466885.442 -715721619.244 -279913805.509 -42833597.905 -214127699.734 -63030744.332 273071662.638 1010883367.993 -13179155.633 590534795.064 -166270591.735 -194822300.661 641108867.441</PropertyValue> <PropertyValue property="cell volume" type="float" units="Ang^3">2444.400</PropertyValue> <PropertyValue property="pressure" type="float" units="GPa">-1.166</PropertyValue> <PropertyValue dimensions="6" property="stress" type="float" units="GPa">1.28669 1.03062 1.18216 0.06808 -0.23948 -0.10266</PropertyValue> </Results> </Calculation> <System id="0.005_-e5"> <Date>30 Jun 2025 19:10:45 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 19:10:45 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">-335716914.258 -325324591.766 140621753.231 -322072821.610 -750638864.313 240645544.244 -299268979.484 -564196787.614 -121079593.445 -86905077.227 310139912.450 -209722861.750 -295509315.338 -76209899.965 408674561.484 -378391680.857 -1118079453.428 -398039668.491 356865114.610 171902029.995 -247792773.940 44013462.024 -190453124.066 -444328339.729 164774139.398 335065706.799 -158024435.631 206084604.172 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<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">37344875.034 705134715.868 -175196818.904 -169679645.174 -803002913.578 426531911.926 383323330.230 -938182501.029 689327140.281 10202270.180 216642677.964 -283996478.721 -35303346.604 -805487629.699 226409298.673 -542980308.155 -206644005.524 -509832770.628 349893906.529 371794541.094 -14826550.087 -435362876.572 37044581.799 -595568908.088 717011787.856 -100779448.409 934932165.637 42649876.462 -184901306.936 678296760.023 -131721470.002 201168175.386 382768520.123 398962931.414 -633095496.790 606742540.038 -113352190.772 674998848.208 663685087.474 159717144.012 289900260.295 -57587180.048 423224905.810 635194326.256 308922273.071 304963448.882 408865803.687 -19768733.449 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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 19:10:51 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 19:10:51 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" 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