# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2272daca-51e7-4a20-a07f-49af8670446c/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 Pr4Se3O4 / Amm2 (38) / materials id 30192](https://mdr.nims.go.jp/datasets/1d8e9264-8688-4a9c-be28-deea2ba9b40b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 O Se   1.0     8.4401318199999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0192425099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9344019800000005 Pr O Se   8   8   6Direct   0.5000000000000000  0.0000000000000000  0.9991725600000000   0.0000000000000000  0.0000000000000000  0.0185558900000000   0.7357196400000000  0.5000000000000000  0.1850373900000000   0.2642803600000000  0.5000000000000000  0.1850373900000000   0.5000000000000000  0.5000000000000000  0.4991725600000000   0.0000000000000000  0.5000000000000000  0.5185558900000000   0.7357196400000000  0.0000000000000000  0.6850373900000000   0.2642803600000000  0.0000000000000000  0.6850373900000000   0.7430712400000000  0.0000000000000000  0.0888425300000000   0.2569287600000000  0.0000000000000000  0.0888425300000000   0.5000000000000000  0.5000000000000000  0.0863047600000000   0.0000000000000000  0.5000000000000000  0.1176131100000000   0.7430712400000000  0.5000000000000000  0.5888425300000000   0.2569287600000000  0.5000000000000000  0.5888425300000000   0.5000000000000000  0.0000000000000000  0.5863047600000000   0.0000000000000000  0.0000000000000000  0.6176131100000000   0.8536099500000001  0.0000000000000000  0.3595185600000000   0.1463900500000000  0.0000000000000000  0.3595185600000000   0.5000000000000000  0.0000000000000000  0.3062368000000000   0.8536099500000001  0.5000000000000000  0.8595185599999999   0.1463900500000000  0.5000000000000000  0.8595185599999999   0.5000000000000000  0.5000000000000000  0.8062368000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     5     2 0.000 0.000 0.000