# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e33013d3-3b88-4963-ae77-3a88b609b862/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 PrLuSe3 / Cmcm (63) / materials id 13326](https://mdr.nims.go.jp/datasets/18eb17ef-93cb-4356-b109-1e0eb87beb6c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  24</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 275.021500     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 = 275.021500     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 Se Pr Lu   1.0     3.9924558900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.8953345499999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8520219800000000 Se Pr Lu  12   4   4Direct   0.0000000000000000  0.9165513600000000  0.2500000000000000   0.5000000000000000  0.5834486400000001  0.7500000000000000   0.5000000000000000  0.8561326300000001  0.5605241000000001   0.0000000000000000  0.6438673699999999  0.4394759000000000   0.5000000000000000  0.8561326300000001  0.9394759000000000   0.0000000000000000  0.6438673699999999  0.0605241000000000   0.5000000000000000  0.4165513600000000  0.2500000000000000   0.0000000000000000  0.0834486400000000  0.7500000000000000   0.0000000000000000  0.3561326300000000  0.5605241000000001   0.5000000000000000  0.1438673700000000  0.4394759000000000   0.0000000000000000  0.3561326300000000  0.9394759000000000   0.5000000000000000  0.1438673700000000  0.0605241000000000   0.0000000000000000  0.7480141300000001  0.7500000000000000   0.5000000000000000  0.7519858699999999  0.2500000000000000   0.5000000000000000  0.2480141300000000  0.7500000000000000   0.0000000000000000  0.2519858700000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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     5     2     2 0.000 0.000 0.000