# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5a8c184c-2008-4d9a-bfee-74745f23499f/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 Ag7PSe6 / P2_13 (198) / materials id 8594](https://mdr.nims.go.jp/datasets/2c919a87-d0ae-4aeb-8e45-40665bcfb18b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  28</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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/POSCAR-unitcell P Se Ag   1.0    10.6086250700000004    0.0000000000000000   -0.0000000000000000     0.0000000000000000   10.6086250700000004   -0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6086250700000004 P Se Ag   4  24  28Direct   0.2494544000000000  0.2494544000000000  0.2494544000000000   0.2505456000000000  0.7505456000000000  0.7494544000000001   0.7494544000000001  0.2505456000000000  0.7505456000000000   0.7505456000000000  0.7494544000000001  0.2505456000000000   0.3720031100000000  0.3720031100000000  0.3720031100000000   0.1279968900000000  0.6279968899999999  0.8720031100000000   0.8720031100000000  0.1279968900000000  0.6279968899999999   0.6279968899999999  0.8720031100000000  0.1279968900000000   0.8588194700000000  0.8748802200000000  0.3794706500000000   0.3794706500000000  0.8588194700000000  0.8748802200000000   0.8748802200000000  0.3794706500000000  0.8588194700000000   0.6251197800000000  0.6205293500000000  0.3588194700000000   0.8794706500000000  0.6411805300000000  0.1251197800000000   0.1251197800000000  0.8794706500000000  0.6411805300000000   0.1205293500000000  0.1411805300000000  0.3748802200000000   0.6205293500000000  0.3588194700000000  0.6251197800000000   0.3748802200000000  0.1205293500000000  0.1411805300000000   0.3588194700000000  0.6251197800000000  0.6205293500000000   0.1411805300000000  0.3748802200000000  0.1205293500000000   0.6411805300000000  0.1251197800000000  0.8794706500000000   0.7026542800000000  0.7026542800000000  0.7026542800000000   0.7973457200000000  0.2973457200000000  0.2026542800000000   0.2026542800000000  0.7973457200000000  0.2973457200000000   0.2973457200000000  0.2026542800000000  0.7973457200000000   0.9733196100000000  0.9733196100000000  0.9733196100000000   0.5266803900000000  0.0266803900000000  0.4733196100000000   0.4733196100000000  0.5266803900000000  0.0266803900000000   0.0266803900000000  0.4733196100000000  0.5266803900000000   0.5737373299999999  0.3964815200000000  0.2264111500000000   0.2264111500000000  0.5737373299999999  0.3964815200000000   0.3964815200000000  0.2264111500000000  0.5737373299999999   0.1035184800000000  0.7735888500000000  0.0737373300000000   0.7264111500000000  0.9262626700000000  0.6035184800000000   0.6035184800000000  0.7264111500000000  0.9262626700000000   0.2735888500000000  0.4262626700000000  0.8964815200000000   0.7735888500000000  0.0737373300000000  0.1035184800000000   0.8964815200000000  0.2735888500000000  0.4262626700000000   0.0737373300000000  0.1035184800000000  0.7735888500000000   0.4262626700000000  0.8964815200000000  0.2735888500000000   0.9262626700000000  0.6035184800000000  0.7264111500000000   0.5118407100000000  0.5090634300000000  0.7831500900000000   0.7831500900000000  0.5118407100000000  0.5090634300000000   0.5090634300000000  0.7831500900000000  0.5118407100000000   0.9909365700000000  0.2168499100000000  0.0118407100000000   0.2831500900000000  0.9881592900000000  0.4909365700000000   0.4909365700000000  0.2831500900000000  0.9881592900000000   0.7168499100000000  0.4881592900000000  0.0090634300000000   0.2168499100000000  0.0118407100000000  0.9909365700000000   0.0090634300000000  0.7168499100000000  0.4881592900000000   0.0118407100000000  0.9909365700000000  0.2168499100000000   0.4881592900000000  0.0090634300000000  0.7168499100000000   0.9881592900000000  0.4909365700000000  0.2831500900000000   0.8376775500000000  0.8376775500000000  0.8376775500000000   0.6623224500000000  0.1623224500000000  0.3376775500000000   0.3376775500000000  0.6623224500000000  0.1623224500000000   0.1623224500000000  0.3376775500000000  0.6623224500000000vasp-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     2 0.000 0.000 0.000