# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1e8f500d-88ce-4eec-b9c8-6c9025d97c7e/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 Pr3SiAgSe7 / P6_3 (173) / materials id 17389](https://mdr.nims.go.jp/datasets/55799a36-b3ac-484f-839a-dbb87539ee6a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  28</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  12</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 = 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 Si Se Ag Pr   1.0    10.6314961799999992   -0.0000000100000000    0.0000000000000000    -5.3157480799999997    9.2071457700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9924728500000004 Si Se Ag Pr   2  14   2   6Direct   0.3333333300000000  0.6666666700000000  0.6734434600000000   0.6666666700000000  0.3333333300000000  0.1734434600000000   0.8932844700000000  0.4786837700000000  0.0227780800000000   0.1067155300000000  0.5213162300000000  0.5227780799999999   0.4146007000000000  0.8932844700000000  0.5227780799999999   0.5213162300000000  0.4146007000000000  0.0227780800000000   0.7293374500000001  0.9050812000000000  0.7723020899999999   0.9050812000000000  0.1757437400000000  0.2723020900000000   0.4786837700000000  0.5853993000000000  0.5227780799999999   0.5853993000000000  0.1067155300000000  0.0227780800000000   0.3333333300000000  0.6666666700000000  0.0502067900000000   0.6666666700000000  0.3333333300000000  0.5502067900000001   0.2706625500000000  0.0949188000000000  0.2723020900000000   0.0949188000000000  0.8242562600000000  0.7723020899999999   0.1757437400000000  0.2706625500000000  0.7723020899999999   0.8242562600000000  0.7293374500000001  0.2723020900000000   0.0000000000000000  0.0000000000000000  0.7979249800000000   0.0000000000000000  0.0000000000000000  0.2979249800000000   0.6426236100000000  0.8738172900000000  0.2597747700000000   0.8738172900000000  0.2311936700000000  0.7597747699999999   0.7688063300000000  0.6426236100000000  0.7597747699999999   0.2311936700000000  0.3573763900000000  0.2597747700000000   0.1261827100000000  0.7688063300000000  0.2597747700000000   0.3573763900000000  0.1261827100000000  0.7597747699999999vasp-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     2     2     3 0.000 0.000 0.000