# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a2df3ed6-8ff3-4292-93b2-8fd3a88e8eb8/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 PrAsO4 / I4_1/amd (141) / materials id 768863](https://mdr.nims.go.jp/datasets/51d74f05-b340-460c-ac0e-baffb3e36805)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 As O   1.0     7.3088015600000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3088015600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4699486600000000 Pr As O   4   4  16Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.1782362500000000  0.3319244800000000   0.1782362500000000  0.0000000000000000  0.6680755199999999   0.3217637500000000  0.0000000000000000  0.0819244800000000   0.3217637500000000  0.5000000000000000  0.1680755200000000   0.5000000000000000  0.3217637500000000  0.8319244800000000   0.5000000000000000  0.8217637500000000  0.4180755200000000   0.5000000000000000  0.1782362500000000  0.4180755200000000   0.6782362500000000  0.0000000000000000  0.0819244800000000   0.5000000000000000  0.6782362500000000  0.8319244800000000   0.6782362500000000  0.5000000000000000  0.1680755200000000   0.8217637500000000  0.5000000000000000  0.5819244800000001   0.8217637500000000  0.0000000000000000  0.6680755199999999   0.0000000000000000  0.8217637500000000  0.3319244800000000   0.0000000000000000  0.3217637500000000  0.9180755200000000   0.0000000000000000  0.6782362500000000  0.9180755200000000   0.1782362500000000  0.5000000000000000  0.5819244800000001vasp-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     3     3     3 0.000 0.000 0.000