# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18761e43-d479-496c-a61f-d9e46e30a770/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Li4SeO5 / C2/c (15) / materials id 4426](https://mdr.nims.go.jp/datasets/bddd9b38-868d-42c3-927c-e3bca6b66c7c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Li O Se   1.0     8.6998354700000000    0.0000000000000000    0.0012929800000000     0.0000000000000000    5.7382637000000001    0.0000000000000000    -1.1009171400000000    0.0000000000000000    7.7393368400000000 Li O Se  16  20   4Direct   0.1981502200000000  0.1651211900000000  0.6459232500000001   0.8018497800000000  0.1651211900000000  0.8540767499999999   0.3942831600000000  0.1716264800000000  0.0569057500000000   0.6057168399999999  0.1716264800000000  0.4430942500000000   0.6057168399999999  0.8283735200000000  0.9430942500000000   0.3942831600000000  0.8283735200000000  0.5569057500000000   0.8018497800000000  0.8348788100000000  0.3540767500000000   0.1981502200000000  0.8348788100000000  0.1459232500000000   0.6981502200000000  0.6651211900000000  0.6459232500000001   0.3018497800000000  0.6651211900000000  0.8540767499999999   0.8942831600000000  0.6716264800000000  0.0569057500000000   0.1057168400000000  0.6716264800000000  0.4430942500000000   0.1057168400000000  0.3283735200000000  0.9430942500000000   0.8942831600000000  0.3283735200000000  0.5569057500000000   0.3018497800000000  0.3348788100000000  0.3540767500000000   0.6981502200000000  0.3348788100000000  0.1459232500000000   0.1787512900000000  0.8287605300000001  0.6593335499999999   0.8212487100000000  0.8287605300000001  0.8406664500000001   0.5000000000000000  0.3688495700000000  0.2500000000000000   0.5000000000000000  0.6311504299999999  0.7500000000000000   0.5894203200000000  0.8226000099999999  0.4278459500000000   0.4105796800000000  0.8226000099999999  0.0721540500000000   0.4105796800000000  0.1773999900000000  0.5721540500000000   0.5894203200000000  0.1773999900000000  0.9278459500000000   0.1787512900000000  0.1712394700000000  0.1593335500000000   0.8212487100000000  0.1712394700000000  0.3406664500000000   0.6787512900000000  0.3287605300000000  0.6593335499999999   0.3212487100000000  0.3287605300000000  0.8406664500000001   0.0000000000000000  0.8688495700000000  0.2500000000000000   0.0000000000000000  0.1311504300000000  0.7500000000000000   0.0894203200000000  0.3226000100000000  0.4278459500000000   0.9105796800000000  0.3226000100000000  0.0721540500000000   0.9105796800000000  0.6773999900000001  0.5721540500000000   0.0894203200000000  0.6773999900000001  0.9278459500000000   0.6787512900000000  0.6712394699999999  0.1593335500000000   0.3212487100000000  0.6712394699999999  0.3406664500000000   0.5000000000000000  0.3285917400000000  0.7500000000000000   0.5000000000000000  0.6714082600000000  0.2500000000000000   0.0000000000000000  0.8285917400000000  0.7500000000000000   0.0000000000000000  0.1714082600000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000