<?xml version="1.0" encoding="UTF-8"?><module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:v="http://www.iochem-bd.org/dictionary/vasp/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="vasp.outcar">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">vasp</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
<scalar dataType="xsd:string">5.4.4</scalar>
</parameter>
<parameter dictRef="cc:subversion">
<scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex</scalar>
</parameter>
<parameter dictRef="v:platform">
<scalar dataType="xsd:string">MareNostrum4</scalar>
</parameter>
<parameter dictRef="cc:rundate">
<scalar dataType="xsd:date">2023-07-19T10:17:09.000</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<molecule id="initial">
<crystal>
<scalar id="sc1" title="a" units="nonsi:angstrom">5.632774584</scalar>
<scalar id="sc2" title="b" units="nonsi:angstrom">5.632774584</scalar>
<scalar id="sc3" title="c" units="nonsi:angstrom">5.632774584</scalar>
<scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
<scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
<scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
</crystal>
<atomArray>
<atom elementType="Cs" id="a1" x3="0.0000" xFract="0.0000" y3="0.0000" yFract="0.0000" z3="0.0000" zFract="0.0000"/>
<atom elementType="Cl" id="a2" x3="0.0000" xFract="0.0000" y3="2.81638729" yFract="0.5000" z3="2.81638729" zFract="0.5000"/>
<atom elementType="Cl" id="a3" x3="2.81638729" xFract="0.5000" y3="0.0000" yFract="0.0000" z3="2.81638729" zFract="0.5000"/>
<atom elementType="Cl" id="a4" x3="2.81638729" xFract="0.5000" y3="2.81638729" yFract="0.5000" z3="0.0000" zFract="0.0000"/>
<atom elementType="Sn" id="a5" x3="2.81638729" xFract="0.5000" y3="2.81638729" yFract="0.5000" z3="2.81638729" zFract="0.5000"/>
</atomArray>
<bondArray/>
<formula concise="CsCl3Sn">
<atomArray count="1 3 1" elementType="Cs Cl Sn"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">357.97445</scalar>
</property>
</molecule>
<parameterList>
<parameter dictRef="v:ispin">
<scalar dataType="xsd:integer">2</scalar>
</parameter>
<parameter dictRef="v:energyCutoff">
<scalar dataType="xsd:integer" units="nonsi:electronvolt">600</scalar>
</parameter>
<parameter dictRef="v:ediff">
<scalar dataType="xsd:double">0.1E-03</scalar>
</parameter>
<parameter dictRef="v:ediffg">
<scalar dataType="xsd:double">0.1E-02</scalar>
</parameter>
<parameter dictRef="v:ibrion">
<scalar dataType="xsd:integer">-1</scalar>
</parameter>
<parameter dictRef="v:potim">
<scalar dataType="xsd:double">0.5000</scalar>
</parameter>
<parameter dictRef="cc:temp">
<scalar dataType="xsd:double" units="si:k">0.0</scalar>
</parameter>
<parameter dictRef="v:nelect">
<scalar dataType="xsd:double">44.0000</scalar>
</parameter>
<parameter dictRef="v:nupdown">
<scalar dataType="xsd:double">-1.0000</scalar>
</parameter>
<parameter dictRef="v:ismear">
<scalar dataType="xsd:integer">0</scalar>
</parameter>
<parameter dictRef="v:sigma">
<scalar dataType="xsd:double">0.02</scalar>
</parameter>
<parameter dictRef="v:ldipol">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:idipol">
<scalar dataType="xsd:integer">0</scalar>
</parameter>
<parameter dictRef="v:gga">
<scalar dataType="xsd:string">PE</scalar>
</parameter>
<parameter dictRef="v:lexch">
<scalar dataType="xsd:string">8</scalar>
</parameter>
<parameter dictRef="v:voskown">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="v:exxoep">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="v:lhfcalc">
<scalar dataType="xsd:boolean">true</scalar>
</parameter>
<parameter dictRef="v:lsymgrad">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:precfock">
<scalar dataType="xsd:string">normal</scalar>
</parameter>
<parameter dictRef="v:lrhfcalc">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:lrscor">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:lthomas">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:lmodelhf">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:encut4o">
<scalar dataType="xsd:string">-1.0</scalar>
</parameter>
<parameter dictRef="v:lmaxfock">
<scalar dataType="xsd:string">4</scalar>
</parameter>
<parameter dictRef="v:lmaxfockae">
<scalar dataType="xsd:string">-1</scalar>
</parameter>
<parameter dictRef="v:nmaxfockae">
<scalar dataType="xsd:string">1</scalar>
</parameter>
<parameter dictRef="v:lfockaedft">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:nkredx">
<scalar dataType="xsd:string">1</scalar>
</parameter>
<parameter dictRef="v:nkredy">
<scalar dataType="xsd:string">1</scalar>
</parameter>
<parameter dictRef="v:nkredz">
<scalar dataType="xsd:string">1</scalar>
</parameter>
<parameter dictRef="v:shiftred">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:hfkident">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:oddonly">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:evenonly">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:hfalpha">
<scalar dataType="xsd:string">-1.0000</scalar>
</parameter>
<parameter dictRef="v:mcalpha">
<scalar dataType="xsd:string">0.0000</scalar>
</parameter>
<parameter dictRef="v:aexx">
<scalar dataType="xsd:double">0.2500</scalar>
</parameter>
<parameter dictRef="v:hfscreen">
<scalar dataType="xsd:double">0.2000</scalar>
</parameter>
<parameter dictRef="v:hfscreenc">
<scalar dataType="xsd:string">0.2000</scalar>
</parameter>
<parameter dictRef="v:hfrcut">
<scalar dataType="xsd:string">0.0000</scalar>
</parameter>
<parameter dictRef="v:aldax">
<scalar dataType="xsd:string">0.7500</scalar>
</parameter>
<parameter dictRef="v:aggax">
<scalar dataType="xsd:double">0.7500</scalar>
</parameter>
<parameter dictRef="v:aggac">
<scalar dataType="xsd:string">1.0000</scalar>
</parameter>
<parameter dictRef="v:encutfock">
<scalar dataType="xsd:string">-1.0</scalar>
</parameter>
<parameter dictRef="v:nbandsgwlow">
<scalar dataType="xsd:string">1</scalar>
</parameter>
<parameter dictRef="v:nblock_fock">
<scalar dataType="xsd:string">64</scalar>
</parameter>
<parameter dictRef="v:lepsilon">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:lrpa">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:lnabla">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:lvel">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:linterfast">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:kinter">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="v:cshift">
<scalar dataType="xsd:string">0.1000</scalar>
</parameter>
<parameter dictRef="v:omegamax">
<scalar dataType="xsd:string">-1.0</scalar>
</parameter>
<parameter dictRef="v:deg_threshold">
<scalar dataType="xsd:string">0.2000000E-02</scalar>
</parameter>
<parameter dictRef="v:rtime">
<scalar dataType="xsd:string">-0.100</scalar>
</parameter>
<parameter dictRef="v:(wplasmai">
<scalar dataType="xsd:string">0.000</scalar>
</parameter>
<parameter dictRef="v:dfield">
<scalar dataType="xsd:string">0.0000000</scalar>
</parameter>
</parameterList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
<array dataType="xsd:string" delimiter="|" dictRef="v:pseudopotential" size="3">PAW_PBE Cs_sv 08Apr2002|PAW_PBE Cl 06Sep2000|PAW_PBE Sn_d 06Sep2000</array>
<array dictRef="cc:atomType" size="3">Cs Cl Sn</array>
<array dataType="xsd:double" dictRef="cc:mass" size="3">132.900 35.453 118.710</array>
<array dataType="xsd:double" dictRef="cc:valence" size="3">9.000 7.000 14.000</array>
<array dataType="xsd:integer" dictRef="cc:atomcount" size="3">1 3 1</array>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="eigenvalues">
<list id="spin">
<scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
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-1.8572 -1.4371 5.8508 6.3847 6.7740 6.8304 7.2505 7.2505 7.4399 8.2210 8.2210 9.4993 10.2811 10.2811 11.0801 11.9874 12.5370 12.5370 12.8590 13.5156 14.4707 14.4707 14.4815 15.0395 15.5147 16.4201 16.4285 16.4285 16.4869 16.4869 16.6697 17.2531 17.4508 18.2087 18.2087 18.6840 19.2005 19.6181 19.6211 20.1863 20.8928 21.0661 21.0661 21.4807 21.7166 21.8448 21.8448 22.2478 22.8247 22.8247 23.5641 23.5641 23.6109 24.4345 25.1222 25.1222 25.3237 25.8051 26.0994 26.0994 26.4167 26.5494 26.6468 27.1153 27.1153 28.2352 28.5573 28.9590 28.9590 29.0831 29.2040 29.9246 30.0629 30.0629 30.2495 30.2495 -22.2340 -22.2256 -22.1966 -22.1966 -22.1962 -21.7849 -15.3490 -15.1528 -14.9400 -7.5721 -7.5700 -7.5700 -5.8402 -3.9055 -3.9055 -2.4838 -2.0594 -2.0594 -2.0347 -1.9136 -1.9136 -0.3756 4.5965 6.7334 7.2103 7.2103 7.2936 7.6718 7.9074 8.6626 9.0772 9.0772 9.3712 9.6098 9.6098 10.9962 11.9387 12.7810 12.7810 13.7932 13.8189 13.9377 13.9377 15.6691 16.0144 16.0144 16.3764 16.8179 17.0063 17.0063 17.2695 17.4503 18.0915 18.3017 18.5452 18.5849 18.5849 19.5405 20.0078 21.3677 21.3677 21.5133 21.5195 21.6707 21.9938 21.9938 22.4149 22.4149 22.6965 22.6965 22.7228 23.0783 23.1307 24.1611 24.1611 24.5179 24.7455 24.7455 24.9290 25.3674 26.2590 27.0247 27.4174 27.9415 28.4930 29.0602 29.0602 29.2216 29.2320 29.5747 30.2085 30.3776 30.9672 30.9672 31.0063 31.0063 -22.2319 -22.2277 -22.1966 -22.1964 -22.1964 -21.7850 -15.3963 -15.0511 -14.9885 -7.5991 -7.5726 -7.5716 -6.0395 -3.8940 -3.2757 -2.6371 -2.1820 -2.0393 -1.9450 -1.9102 -1.7090 -0.9802 5.8752 5.9462 6.5843 7.0861 7.1114 7.2524 7.7600 8.3527 8.3687 9.4634 9.6691 10.7394 11.1853 11.3495 11.7714 11.8527 13.1033 13.4824 13.8437 14.1842 14.7701 15.0813 15.3487 15.5692 16.3829 16.5015 16.6615 16.7712 17.7977 17.8388 18.0514 18.3498 18.4633 18.8827 19.1658 19.5867 19.6252 20.1321 20.2192 20.8172 20.9523 21.1632 21.5651 22.2544 22.4444 22.5251 22.7805 22.8439 23.7992 24.1398 24.3016 24.5916 24.7382 24.7557 25.7265 25.8293 25.9012 26.2451 26.3268 26.6498 26.9298 27.0348 27.2878 28.2875 28.4537 28.5038 28.8890 29.1261 29.1603 29.5265 29.9241 30.1613 30.3425 31.0983 -22.2313 -22.2240 -22.1968 -22.1965 -22.1964 -21.7839 -15.2933 -15.1540 -15.0036 -7.5899 -7.5890 -7.5612 -6.4142 -3.8307 -2.9993 -2.6514 -2.1748 -2.1018 -2.0240 -1.9487 -1.6789 0.0265 4.3491 5.7863 6.9685 7.2235 7.6365 7.6650 8.1414 8.4165 8.8087 8.8893 9.7605 10.1272 10.2486 10.9647 11.6015 12.3627 12.5357 13.5781 14.2801 14.2913 14.5736 14.5916 14.8460 15.0580 15.1807 16.8375 17.6062 17.9800 18.1109 18.3181 18.3247 18.3886 18.4332 18.6160 19.4464 19.5261 19.5733 20.0578 20.2008 20.4858 20.9485 21.2640 21.6881 21.8214 22.8883 22.9310 23.0020 23.3390 23.4877 23.6817 24.2778 24.4309 24.8574 25.6385 25.6820 26.1962 26.3064 26.5467 26.7162 26.8655 27.0078 27.2259 27.3829 27.7366 28.4751 28.7806 28.7841 28.9024 29.2813 29.3566 29.6255 30.2351 30.5674 31.0922 -22.2298 -22.2213 -22.1970 -22.1966 -22.1966 -21.7829 -15.1551 -15.1551 -15.1499 -7.6076 -7.6076 -7.5523 -6.7773 -3.7464 -2.7879 -2.2004 -2.1462 -2.1462 -2.1436 -2.1436 -1.4950 0.8674 4.1176 4.1176 6.7916 7.5495 7.8583 8.2580 8.3868 8.3868 8.9327 8.9327 9.3972 10.0428 10.7517 10.7517 11.7080 11.7080 12.7180 13.2153 13.4292 13.8625 14.9159 14.9572 15.4004 15.8964 15.8964 16.0171 16.8364 17.0980 17.0980 17.7134 17.7134 17.9249 18.0274 18.9322 18.9322 20.1024 20.3420 20.3420 21.1495 21.1495 21.3992 21.5592 22.4348 22.5609 23.1051 23.1051 23.3991 23.4863 23.4863 24.3428 24.8273 24.9699 24.9699 25.0249 25.0249 25.2782 25.6521 26.0032 26.0734 27.0706 27.0706 28.6853 28.6853 28.7260 28.7728 29.4326 29.5226 29.6244 29.6263 29.6263 29.7199 30.0886 30.0886 30.1870 -22.2277 -22.2277 -22.1966 -22.1966 -22.1966 -21.7840 -15.3462 -15.0491 -15.0491 -7.6043 -7.6043 -7.5626 -6.5440 -3.2172 -3.2172 -2.6480 -2.2856 -2.2856 -1.7279 -1.7279 -1.7160 -0.5857 5.5764 5.5764 5.8783 6.8807 7.4561 7.4561 8.2680 8.2680 8.6330 9.2174 10.3034 10.3034 10.9278 11.1535 11.1535 12.6646 12.6646 12.7655 14.2754 14.3806 14.3806 15.4963 15.4963 16.0344 16.6131 16.7327 16.7386 16.7386 17.0924 17.0924 17.5305 17.5305 18.1649 18.2730 19.1880 19.1880 20.1130 20.9547 20.9547 21.0127 21.3903 21.3903 22.2630 22.7704 22.7704 23.2502 23.2502 23.3401 23.5092 23.7440 24.1210 24.3075 24.3075 24.6446 25.2575 25.2575 25.5783 25.5783 26.3993 26.6407 26.6407 28.2586 28.2586 28.4654 28.6295 28.6295 29.4467 30.4223 30.4223 30.7761 30.7761 30.9404 30.9404 30.9639 -22.2277 -22.2234 -22.1968 -22.1967 -22.1965 -21.7830 -15.2525 -15.1532 -15.0471 -7.6096 -7.6093 -7.5808 -6.8839 -3.1477 -2.8175 -2.6368 -2.4343 -2.2479 -1.7676 -1.7407 -1.6378 0.3624 4.0866 5.3571 5.6603 7.2923 7.7573 7.9721 8.2588 8.2728 8.7191 9.2238 10.0288 10.2187 10.3461 11.3056 11.7132 12.0899 12.4981 13.9445 13.9826 14.2143 14.4214 14.8550 15.2166 15.3985 15.5698 16.2391 16.4070 16.7898 17.1969 17.4125 18.2195 18.4163 18.7818 19.1925 19.5031 19.5931 19.7021 19.8037 20.5419 20.9187 21.0945 21.1643 21.7355 22.5713 22.6548 22.6611 22.9849 23.3398 23.5789 24.3355 24.6394 24.7429 25.5569 25.6542 25.9646 26.4688 26.5815 26.8216 27.2690 27.3235 27.3951 27.7309 28.0983 28.1428 28.2064 28.5850 28.7118 29.0796 29.1130 29.3813 30.1374 30.3534 30.6044 30.6124 -22.2255 -22.2213 -22.1970 -22.1967 -22.1967 -21.7821 -15.1525 -15.1525 -15.1498 -7.6285 -7.6285 -7.6016 -7.2157 -2.9241 -2.6778 -2.4622 -2.4622 -2.1979 -1.7127 -1.7127 -1.4901 1.1758 3.8396 3.8396 5.2998 7.5714 7.7842 7.9087 7.9087 8.3913 9.1835 9.6819 9.6819 10.4416 10.8533 10.8533 11.7583 12.8022 12.8116 12.8116 14.3648 14.6966 14.8132 14.8150 15.1382 15.1382 15.5859 16.1996 16.1996 16.6346 16.6963 16.8116 16.8116 17.7799 19.0356 19.0356 19.5158 19.5158 19.9044 19.9110 20.1228 20.3219 21.5596 21.8239 21.8239 22.2749 22.2749 22.8885 23.2776 24.3164 24.5505 24.5505 25.4331 26.0931 26.2655 26.2655 26.3049 26.7536 27.1387 27.1387 27.2711 27.4496 27.6841 27.6841 27.7444 28.1760 28.1760 28.6717 28.7323 29.4249 29.4249 29.5638 29.6936 29.6936 30.5486 30.7749 -22.2213 -22.2213 -22.1969 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</module>

</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:energies">
<module cmlx:templateRef="energies">
<array dataType="xsd:double" dictRef="cc:freeEnergy" size="1" units="nonsi:electronvolt">-20.81609302</array>
<array dataType="xsd:double" dictRef="v:noEntropyEnergy" size="1" units="nonsi:electronvolt">-20.81609302</array>
<array dataType="xsd:double" dictRef="cc:e0" size="1" units="nonsi:electronvolt">-20.81609302</array>
<array dataType="xsd:double" dictRef="v:efermi" size="1" units="nonsi:electronvolt">2.1352</array>
</module>
</property>
</propertyList>
<molecule id="final">
<crystal>
<scalar id="sc1" title="a" units="nonsi:angstrom">5.632774584</scalar>
<scalar id="sc2" title="b" units="nonsi:angstrom">5.632774584</scalar>
<scalar id="sc3" title="c" units="nonsi:angstrom">5.632774584</scalar>
<scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
<scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
<scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
</crystal>
<atomArray>
<atom elementType="Cs" id="a1" x3="0.0000" xFract="0.0000" y3="0.0000" yFract="0.0000" z3="0.0000" zFract="0.0000"/>
<atom elementType="Cl" id="a2" x3="0.0000" xFract="0.0000" y3="2.81639" yFract="0.50000048" z3="2.81639" zFract="0.50000048"/>
<atom elementType="Cl" id="a3" x3="2.81639" xFract="0.50000048" y3="0.0000" yFract="0.0000" z3="2.81639" zFract="0.50000048"/>
<atom elementType="Cl" id="a4" x3="2.81639" xFract="0.50000048" y3="2.81639" yFract="0.50000048" z3="0.0000" zFract="0.0000"/>
<atom elementType="Sn" id="a5" x3="2.81639" xFract="0.50000048" y3="2.81639" yFract="0.50000048" z3="2.81639" zFract="0.50000048"/>
</atomArray>
<bondArray/>
<formula concise="CsCl3Sn">
<atomArray count="1 3 1" elementType="Cs Cl Sn"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">357.97445</scalar>
</property>
</molecule>
</module>
</module>
</module>
</module>
