# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/576be622-b80d-4daf-9042-fd1c823f9846/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 Pr3SiAgS7 / P6_3 (173) / materials id 867322](https://mdr.nims.go.jp/datasets/b2efa74a-d301-4117-b1de-e2d4d0c38d9f)

## 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>  12</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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>  28</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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 Pr Si Ag S   1.0    10.2289276299999994    0.0000000000000000    0.0000000000000000    -5.1144638100000002    8.8585111699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7190433799999996 Pr Si Ag S   6   2   2  14Direct   0.7639538299999999  0.1234968400000000  0.2500195800000000   0.2360461700000000  0.8765031599999999  0.7500195800000000   0.8765031599999999  0.6404569900000000  0.2500195800000000   0.3595430100000000  0.2360461700000000  0.2500195800000000   0.6404569900000000  0.7639538299999999  0.7500195800000000   0.1234968400000000  0.3595430100000000  0.7500195800000000   0.6666666700000000  0.3333333300000000  0.6645830600000000   0.3333333300000000  0.6666666700000000  0.1645830600000000   0.0000000000000000  0.0000000000000000  0.2864149000000000   0.0000000000000000  0.0000000000000000  0.7864149000000000   0.6666666700000000  0.3333333300000000  0.0331433900000000   0.3333333300000000  0.6666666700000000  0.5331433900000000   0.8862857600000000  0.4099581700000000  0.5192202200000000   0.1137142400000000  0.5900418300000000  0.0192202200000000   0.5900418300000000  0.4763275900000000  0.5192202200000000   0.5236724100000000  0.1137142400000000  0.5192202200000000   0.4763275900000000  0.8862857600000000  0.0192202200000000   0.4099581700000000  0.5236724100000000  0.0192202200000000   0.8227354000000000  0.0907781700000000  0.7614019000000000   0.1772646000000000  0.9092218300000000  0.2614019000000000   0.9092218300000000  0.7319572300000000  0.7614019000000000   0.2680427700000000  0.1772646000000000  0.7614019000000000   0.7319572300000000  0.8227354000000000  0.2614019000000000   0.0907781700000000  0.2680427700000000  0.2614019000000000vasp-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