# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/33f2ae41-7062-4764-a96f-874f3a4221a6/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 Li5LaO4 / P4_2/nmc (137) / materials id 780259](https://mdr.nims.go.jp/datasets/f27ce936-3654-4cc4-a1e4-02fa11a3bfb7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 La O   1.0    13.5854321999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5854321999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7770764500000000 Li La O  40   8  32Direct   0.2415205700000000  0.7584794300000000  0.0000000000000000   0.2584794300000000  0.7415205700000000  0.5000000000000000   0.2415205700000000  0.2415205700000000  0.0000000000000000   0.2584794300000000  0.2584794300000000  0.5000000000000000   0.3577815400000000  0.1100535900000000  0.5768030600000000   0.3577815400000000  0.8899464100000000  0.5768030600000000   0.3703225100000000  0.3703225100000000  0.0000000000000000   0.3703225100000000  0.6296774900000000  0.0000000000000000   0.3899464100000000  0.8577815400000000  0.0768030600000000   0.3899464100000000  0.1422184600000000  0.0768030600000000   0.5000000000000000  0.0000000000000000  0.1004610000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.6004610000000000   0.6100535899999999  0.8577815400000000  0.0768030600000000   0.6100535899999999  0.1422184600000000  0.0768030600000000   0.6296774900000000  0.3703225100000000  0.0000000000000000   0.6296774900000000  0.6296774900000000  0.0000000000000000   0.6422184600000000  0.8899464100000000  0.5768030600000000   0.6422184600000000  0.1100535900000000  0.5768030600000000   0.7584794300000000  0.2415205700000000  0.0000000000000000   0.7415205700000000  0.2584794300000000  0.5000000000000000   0.7584794300000000  0.7584794300000000  0.0000000000000000   0.7415205700000000  0.7415205700000000  0.5000000000000000   0.8577815400000000  0.3899464100000000  0.9231969400000000   0.8577815400000000  0.6100535899999999  0.9231969400000000   0.8703225100000000  0.8703225100000000  0.5000000000000000   0.8703225100000000  0.1296774900000000  0.5000000000000000   0.8899464100000000  0.3577815400000000  0.4231969400000000   0.8899464100000000  0.6422184600000000  0.4231969400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.8995390000000000   0.0000000000000000  0.5000000000000000  0.3995390000000000   0.1100535900000000  0.3577815400000000  0.4231969400000000   0.1100535900000000  0.6422184600000000  0.4231969400000000   0.1296774900000000  0.8703225100000000  0.5000000000000000   0.1296774900000000  0.1296774900000000  0.5000000000000000   0.1422184600000000  0.3899464100000000  0.9231969400000000   0.1422184600000000  0.6100535899999999  0.9231969400000000   0.2750581000000000  0.5000000000000000  0.4449586000000000   0.5000000000000000  0.2750581000000000  0.5550414000000000   0.5000000000000000  0.7249418999999999  0.5550414000000000   0.7249418999999999  0.5000000000000000  0.4449586000000000   0.7750581000000000  0.0000000000000000  0.0550414000000000   0.0000000000000000  0.7750581000000000  0.9449586000000000   0.0000000000000000  0.2249419000000000  0.9449586000000000   0.2249419000000000  0.0000000000000000  0.0550414000000000   0.2616766800000000  0.8610895300000000  0.2904854300000000   0.2616766800000000  0.1389104700000000  0.2904854300000000   0.3610895300000000  0.7616766800000000  0.7904854299999999   0.3610895300000000  0.2383233200000000  0.7904854299999999   0.3815407700000000  0.0000000000000000  0.8433767200000000   0.3878396100000000  0.5000000000000000  0.7801154900000000   0.5000000000000000  0.8815407700000000  0.3433767200000000   0.5000000000000000  0.3878396100000000  0.2198845100000000   0.5000000000000000  0.6121603900000000  0.2198845100000000   0.5000000000000000  0.1184592300000000  0.3433767200000000   0.6121603900000000  0.5000000000000000  0.7801154900000000   0.6184592300000000  0.0000000000000000  0.8433767200000000   0.6389104700000000  0.2383233200000000  0.7904854299999999   0.6389104700000000  0.7616766800000000  0.7904854299999999   0.7383233200000000  0.8610895300000000  0.2904854300000000   0.7383233200000000  0.1389104700000000  0.2904854300000000   0.7616766800000000  0.3610895300000000  0.2095145700000000   0.7616766800000000  0.6389104700000000  0.2095145700000000   0.8610895300000000  0.7383233200000000  0.7095145700000001   0.8610895300000000  0.2616766800000000  0.7095145700000001   0.8815407700000000  0.5000000000000000  0.6566232800000000   0.8878396100000000  0.0000000000000000  0.7198845100000000   0.0000000000000000  0.8878396100000000  0.2801154900000000   0.0000000000000000  0.1121603900000000  0.2801154900000000   0.0000000000000000  0.3815407700000000  0.1566232800000000   0.0000000000000000  0.6184592300000000  0.1566232800000000   0.1121603900000000  0.0000000000000000  0.7198845100000000   0.1184592300000000  0.5000000000000000  0.6566232800000000   0.1389104700000000  0.7383233200000000  0.7095145700000001   0.1389104700000000  0.2616766800000000  0.7095145700000001   0.2383233200000000  0.3610895300000000  0.2095145700000000   0.2383233200000000  0.6389104700000000  0.2095145700000000vasp-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     1     1     4 0.000 0.000 0.000