# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5cb25824-5153-4e34-9555-6d6aaaeabd0b/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 Ba3(PS4)2 / P-3m1 (164) / materials id 561443](https://mdr.nims.go.jp/datasets/13ae8fa8-8fe2-4817-99c7-c432290b110a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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 = 336.295700     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 = 336.295700     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 Ba P S   1.0     6.5772715399999999    0.0000000000000000    0.0000000000000000    -3.2886357700000000    5.6960842400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6331737400000002 Ba P S   3   2   8Direct   0.3333333300000000  0.6666666700000000  0.8697147800000000   0.6666666700000000  0.3333333300000000  0.1302852200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.7174430400000000   0.3333333300000000  0.6666666700000000  0.2825569600000000   0.8323885799999999  0.6647771499999999  0.8090136100000000   0.1676114200000000  0.3352228500000000  0.1909863900000000   0.6647771499999999  0.8323885799999999  0.1909863900000000   0.3333333300000000  0.6666666700000000  0.5156620700000000   0.6666666700000000  0.3333333300000000  0.4843379300000000   0.3352228500000000  0.1676114200000000  0.8090136100000000   0.8323885799999999  0.1676114200000000  0.8090136100000000   0.1676114200000000  0.8323885799999999  0.1909863900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     3     2 0.000 0.000 0.000