# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e9c54503-097e-43ee-bc92-81a4aad428d5/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 K2PrI5 / Pnma (62) / materials id 28277](https://mdr.nims.go.jp/datasets/9c579956-7bca-43e0-b5db-0190c2b68223)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  80</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 236.234700     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 I Pr   1.0    14.2135819399999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7511726299999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0625737100000006 K I Pr   8  20   4Direct   0.6731423300000000  0.0041789100000000  0.9366387200000000   0.8268576700000000  0.9958210900000000  0.4366387200000000   0.3268576700000000  0.5041789100000000  0.0633612800000000   0.1731423300000000  0.4958210900000000  0.5633612800000001   0.3268576700000000  0.9958210900000000  0.0633612800000000   0.1731423300000000  0.0041789100000000  0.5633612800000001   0.6731423300000000  0.4958210900000000  0.9366387200000000   0.8268576700000000  0.5041789100000000  0.4366387200000000   0.5060575500000000  0.2500000000000000  0.0641734600000000   0.9244504400000000  0.4519431100000000  0.8280232700000000   0.5755495600000000  0.5480568900000000  0.3280232700000000   0.0755495600000000  0.9519431100000000  0.1719767300000000   0.9939424500000000  0.7500000000000000  0.5641734600000000   0.7900824900000000  0.2500000000000000  0.1595511000000000   0.0060575500000000  0.2500000000000000  0.4358265400000000   0.4939424500000000  0.7500000000000000  0.9358265400000000   0.6847938300000000  0.2500000000000000  0.6275941400000000   0.7099175099999999  0.7500000000000000  0.6595511000000001   0.2099175100000000  0.7500000000000000  0.8404488999999999   0.2900824900000000  0.2500000000000000  0.3404489000000000   0.0755495600000000  0.5480568900000000  0.1719767300000000   0.8152061700000000  0.7500000000000000  0.1275941400000000   0.3152061700000000  0.7500000000000000  0.3724058600000000   0.1847938300000000  0.2500000000000000  0.8724058600000000   0.5755495600000000  0.9519431100000000  0.3280232700000000   0.9244504400000000  0.0480568900000000  0.8280232700000000   0.4244504400000000  0.4519431100000000  0.6719767300000000   0.4244504400000000  0.0480568900000000  0.6719767300000000   0.5071041600000000  0.2500000000000000  0.4170275100000000   0.0071041600000000  0.2500000000000000  0.0829724900000000   0.4928958400000000  0.7500000000000000  0.5829724900000000   0.9928958400000000  0.7500000000000000  0.9170275100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 236.234700     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     2     2 0.000 0.000 0.000