# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d1e2751c-7063-4c76-b8af-9f2aee9f613e/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 Pr3SiCuS7 / P6_3 (173) / materials id 555893](https://mdr.nims.go.jp/datasets/c612c7b1-1f3a-4301-aad2-54d1a0fbbd6f)

## 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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </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>  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 = 479.242400     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 = 479.242400     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 Cu Si S   1.0    10.1223008300000004   -0.0000000200000000    0.0000000000000000    -5.0611503999999998    8.7661696800000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7181551800000001 Pr Cu Si S   6   2   2  14Direct   0.7680694000000000  0.1253797600000000  0.7327379000000001   0.6426896400000000  0.7680694000000000  0.2327379000000000   0.3573103600000000  0.2319306000000000  0.7327379000000001   0.1253797600000000  0.3573103600000000  0.2327379000000000   0.8746202400000000  0.6426896400000000  0.7327379000000001   0.2319306000000000  0.8746202400000000  0.2327379000000000   0.0000000000000000  0.0000000000000000  0.2118220300000000   0.0000000000000000  0.0000000000000000  0.7118220300000000   0.3333333300000000  0.6666666700000000  0.8166665000000000   0.6666666700000000  0.3333333300000000  0.3166665000000000   0.5870514900000000  0.4761843300000000  0.4593740900000000   0.5238156700000001  0.1108671600000000  0.4593740900000000   0.3333333300000000  0.6666666700000000  0.4487481600000000   0.8362124000000000  0.0875155600000000  0.2212330900000000   0.8891328400000000  0.4129485100000000  0.4593740900000000   0.6666666700000000  0.3333333300000000  0.9487481600000000   0.4761843300000000  0.8891328400000000  0.9593740900000000   0.1637876000000000  0.9124844400000000  0.7212330900000000   0.2513031600000000  0.1637876000000000  0.2212330900000000   0.1108671600000000  0.5870514900000000  0.9593740900000000   0.9124844400000000  0.7486968400000000  0.2212330900000000   0.4129485100000000  0.5238156700000001  0.9593740900000000   0.0875155600000000  0.2513031600000000  0.7212330900000000   0.7486968400000000  0.8362124000000000  0.7212330900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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