# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ec5b47c3-510f-4358-861f-53d287697da9/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 CsAgSe4 / P2_12_12_1 (19) / materials id 18105](https://mdr.nims.go.jp/datasets/f3c998f0-05d6-455c-bccc-23fc3c9d0a04)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Se Ag Cs   1.0     5.7001865299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8756623799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8456410900000009 Se Ag Cs  16   4   4Direct   0.8718310700000000  0.3038340800000000  0.6085006399999999   0.3718310700000000  0.1961659200000000  0.3914993600000000   0.1281689300000000  0.8038340800000000  0.8914993600000000   0.6281689300000000  0.6961659200000000  0.1085006400000000   0.1460658300000000  0.1244974100000000  0.6691265300000000   0.6460658300000000  0.3755025900000000  0.3308734700000000   0.8539341700000000  0.6244974100000000  0.8308734700000000   0.3539341700000000  0.8755025900000000  0.1691265300000000   0.7966088000000000  0.1492330100000000  0.0879652900000000   0.2966088000000000  0.3507669900000000  0.9120347100000000   0.2033912000000000  0.6492330100000000  0.4120347100000000   0.7033912000000000  0.8507669900000000  0.5879652900000000   0.3887253500000000  0.0916270900000000  0.0628580700000000   0.8887253500000000  0.4083729100000000  0.9371419300000000   0.6112746499999999  0.5916270900000000  0.4371419300000000   0.1112746500000000  0.9083729100000000  0.5628580700000000   0.5422772499999999  0.1204971900000000  0.5593707500000000   0.0422772500000000  0.3795028100000000  0.4406292500000000   0.4577227500000000  0.6204971900000000  0.9406292500000000   0.9577227500000000  0.8795028100000000  0.0593707500000000   0.3403263800000000  0.5467088800000000  0.6725355399999999   0.8403263800000000  0.9532911200000000  0.3274644600000000   0.6596736200000000  0.0467088800000000  0.8274644600000001   0.1596736200000000  0.4532911200000000  0.1725355400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     3     2     1 0.000 0.000 0.000