# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/32336d69-7a67-4fda-9cd8-183781472877/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 Pr5AgS8 / I-4 (82) / materials id 34486](https://mdr.nims.go.jp/datasets/aedd61df-ba46-49bc-9e65-ecc875714a12)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  40</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  64</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 Ag Pr S   1.0     8.4574653899999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4574653899999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5743624300000008 Ag Pr S   2  10  16Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2506966500000000  0.8700340100000000  0.3681965000000000   0.8700340100000000  0.7493033499999999  0.6318035000000000   0.2493033500000000  0.6299659900000000  0.8681965000000000   0.1299659900000000  0.2506966500000000  0.6318035000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7506966500000000  0.3700340100000000  0.8681965000000000   0.3700340100000000  0.2493033500000000  0.1318035000000000   0.7493033499999999  0.1299659900000000  0.3681965000000000   0.6299659900000000  0.7506966500000000  0.1318035000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5708109299999999  0.8207838500000000  0.4568692700000000   0.4291890700000000  0.1792161500000000  0.4568692700000000   0.0794238400000000  0.1794061200000000  0.3125284500000000   0.3205938800000000  0.5794238400000000  0.1874715500000000   0.1794061200000000  0.9205761600000000  0.6874715499999999   0.6792161500000000  0.0708109300000000  0.0431307300000000   0.3207838500000000  0.9291890700000001  0.0431307300000000   0.9205761600000000  0.8205938800000000  0.3125284500000000   0.0708109300000000  0.3207838500000000  0.9568692700000000   0.9291890700000001  0.6792161500000000  0.9568692700000000   0.5794238400000000  0.6794061200000000  0.8125284500000001   0.8205938800000000  0.0794238400000000  0.6874715499999999   0.6794061200000000  0.4205761600000000  0.1874715500000000   0.1792161500000000  0.5708109299999999  0.5431307300000000   0.8207838500000000  0.4291890700000000  0.5431307300000000   0.4205761600000000  0.3205938800000000  0.8125284500000001vasp-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