# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1325df71-8c2f-41b4-a324-35ebac6fb5ea/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 K2YZr(PO4)3 / P2_13 (198) / materials id 532727](https://mdr.nims.go.jp/datasets/5010dbdb-d9eb-46f4-ac0e-e5e216e4b538)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   4</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>   4</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 K O P Y Zr   1.0    10.3671254499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3671254499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3671254499999996 K O P Y Zr   8  48  12   4   4Direct   0.0671024800000000  0.0671024800000000  0.0671024800000000   0.1970187900000000  0.6970187900000000  0.8029812100000000   0.3029812100000000  0.3029812100000000  0.3029812100000000   0.4328975200000000  0.9328975200000000  0.5671024800000000   0.5671024800000000  0.4328975200000000  0.9328975200000000   0.6970187900000000  0.8029812100000000  0.1970187900000000   0.8029812100000000  0.1970187900000000  0.6970187900000000   0.9328975200000000  0.5671024800000000  0.4328975200000000   0.9937617500000000  0.5833823700000000  0.1471165500000000   0.0251947300000000  0.7894678400000000  0.2662334200000000   0.0437682700000000  0.9372604700000000  0.7990876600000000   0.0627395300000000  0.2990876600000000  0.4562317300000000   0.0754135800000000  0.1703630600000000  0.7346352800000000   0.0833823700000000  0.3528834500000000  0.0062382500000000   0.1471165500000000  0.9937617500000000  0.5833823700000000   0.1703630600000000  0.7346352800000000  0.0754135800000000   0.2105321600000000  0.7662334200000001  0.4748052700000000   0.2009123400000000  0.5437682700000002  0.5627395300000000   0.2346352800000000  0.4245864200000000  0.8296369400000000   0.2337665800000000  0.9748052699999999  0.2894678400000000   0.2662334200000000  0.0251947300000000  0.7894678400000000   0.2653647200000000  0.5754135800000000  0.3296369400000000   0.2990876600000000  0.4562317300000000  0.0627395300000000   0.2894678400000000  0.2337665800000000  0.9748052699999999   0.3296369400000000  0.2653647200000000  0.5754135800000000   0.3528834500000000  0.0062382500000000  0.0833823700000000   0.4166176300000000  0.6471165500000000  0.5062382500000000   0.4245864200000000  0.8296369400000000  0.2346352800000000   0.4372604700000000  0.7009123400000000  0.9562317299999999   0.4562317300000000  0.0627395300000000  0.2990876600000000   0.4748052700000000  0.2105321600000000  0.7662334200000001   0.5062382500000000  0.4166176300000000  0.6471165500000000   0.4937617500000000  0.9166176300000000  0.8528834500000000   0.5251947300000002  0.7105321600000001  0.7337665799999999   0.5437682700000002  0.5627395300000000  0.2009123400000000   0.5627395300000000  0.2009123400000000  0.5437682700000002   0.5754135800000000  0.3296369400000000  0.2653647200000000   0.5833823700000000  0.1471165500000000  0.9937617500000000   0.6471165500000000  0.5062382500000000  0.4166176300000000   0.6703630600000000  0.7653647200000000  0.9245864200000000   0.7105321600000001  0.7337665799999999  0.5251947300000002   0.7009123400000000  0.9562317299999999  0.4372604700000000   0.7346352800000000  0.0754135800000000  0.1703630600000000   0.7337665799999999  0.5251947300000002  0.7105321600000001   0.7662334200000001  0.4748052700000000  0.2105321600000000   0.7653647200000000  0.9245864200000000  0.6703630600000000   0.7990876600000000  0.0437682700000000  0.9372604700000000   0.7894678400000000  0.2662334200000000  0.0251947300000000   0.8296369400000000  0.2346352800000000  0.4245864200000000   0.8528834500000000  0.4937617500000000  0.9166176300000000   0.9166176300000000  0.8528834500000000  0.4937617500000000   0.9245864200000000  0.6703630600000000  0.7653647200000000   0.9372604700000000  0.7990876600000000  0.0437682700000000   0.9562317299999999  0.4372604700000000  0.7009123400000000   0.9748052699999999  0.2894678400000000  0.2337665800000000   0.0062382500000000  0.0833823700000000  0.3528834500000000   0.0332625700000000  0.7269011200000000  0.1301986500000000   0.1301986500000000  0.0332625700000000  0.7269011200000000   0.2269011200000000  0.3698013500000000  0.9667374300000000   0.2730988800000000  0.6301986500000001  0.4667374300000000   0.3698013500000000  0.9667374300000000  0.2269011200000000   0.4667374300000000  0.2730988800000000  0.6301986500000001   0.5332625700000000  0.7730988800000000  0.8698013500000000   0.6301986500000001  0.4667374300000000  0.2730988800000000   0.7269011200000000  0.1301986500000000  0.0332625700000000   0.7730988800000000  0.8698013500000000  0.5332625700000000   0.8698013500000000  0.5332625700000000  0.7730988800000000   0.9667374300000000  0.2269011200000000  0.3698013500000000   0.1460660900000000  0.3539339100000000  0.6460660899999999   0.3539339100000000  0.6460660899999999  0.1460660900000000   0.6460660899999999  0.1460660900000000  0.3539339100000000   0.8539339100000000  0.8539339100000000  0.8539339100000000   0.0880337500000000  0.9119662500000000  0.4119662500000000   0.4119662500000000  0.0880337500000000  0.9119662500000000   0.5880337500000000  0.5880337500000000  0.5880337500000000   0.9119662500000000  0.4119662500000000  0.0880337500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     2 0.000 0.000 0.000