# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b1175380-0782-4fce-8b6c-bb427068e637/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 K2PrZr(PO4)3 / P2_13 (198) / materials id 556867](https://mdr.nims.go.jp/datasets/a13c6379-8d10-4170-a250-2a3259c813bc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</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/POSCAR-unitcell K Pr Zr P O   1.0    10.5314530400000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5314530400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5314530400000006 K Pr Zr P O   8   4   4  12  48Direct   0.5742590200000000  0.5742590200000000  0.5742590200000000   0.4257409800000000  0.0742590200000000  0.9257409800000000   0.9257409800000000  0.4257409800000000  0.0742590200000000   0.6934679400000000  0.1934679400000000  0.3065320600000000   0.3065320600000000  0.6934679400000000  0.1934679400000000   0.0742590200000000  0.9257409800000000  0.4257409800000000   0.1934679400000000  0.3065320600000000  0.6934679400000000   0.8065320600000000  0.8065320600000000  0.8065320600000000   0.4243362000000000  0.9243361999999999  0.5756638000000001   0.5756638000000001  0.4243362000000000  0.9243361999999999   0.9243361999999999  0.5756638000000001  0.4243362000000000   0.0756638000000000  0.0756638000000000  0.0756638000000000   0.3550276200000000  0.3550276200000000  0.3550276200000000   0.6449723800000000  0.8550276200000000  0.1449723800000000   0.8550276200000000  0.1449723800000000  0.6449723800000000   0.1449723800000000  0.6449723800000000  0.8550276200000000   0.0451795000000000  0.2501358500000000  0.3821323800000000   0.2501358500000000  0.3821323800000000  0.0451795000000000   0.8821323800000000  0.4548205000000000  0.7498641500000001   0.4548205000000000  0.7498641500000001  0.8821323800000000   0.7501358499999999  0.1178676200000000  0.9548205000000000   0.6178676200000000  0.5451794999999999  0.2498641500000000   0.9548205000000000  0.7501358499999999  0.1178676200000000   0.2498641500000000  0.6178676200000000  0.5451794999999999   0.7498641500000001  0.8821323800000000  0.4548205000000000   0.5451794999999999  0.2498641500000000  0.6178676200000000   0.3821323800000000  0.0451795000000000  0.2501358500000000   0.1178676200000000  0.9548205000000000  0.7501358499999999   0.6234711800000000  0.8411536700000000  0.5141412000000001   0.3411536700000000  0.9858588000000000  0.3765288200000000   0.3527200700000000  0.7188875100000001  0.5266685500000000   0.0860190100000000  0.8111792500000000  0.7655549600000000   0.7655549600000000  0.0860190100000000  0.8111792500000000   0.5069908700000000  0.9803600400000000  0.2049897200000000   0.7811124899999999  0.4733314500000000  0.8527200699999999   0.1234711800000000  0.6588463300000000  0.4858588000000000   0.0266685500000000  0.1472799300000000  0.2811124900000000   0.6588463300000000  0.4858588000000000  0.1234711800000000   0.9858588000000000  0.3765288200000000  0.3411536700000000   0.9733314500000000  0.6472799300000001  0.2188875100000000   0.9139809900000000  0.3111792500000000  0.7344450400000000   0.9930091300000000  0.0196399600000000  0.7049897199999999   0.7049897199999999  0.9930091300000000  0.0196399600000000   0.4930091300000000  0.4803600400000000  0.2950102800000000   0.4733314500000000  0.8527200699999999  0.7811124899999999   0.1588463300000000  0.0141412000000000  0.8765288200000000   0.2811124900000000  0.0266685500000000  0.1472799300000000   0.2344450400000000  0.5860190100000000  0.6888207500000000   0.4139809900000000  0.1888207500000000  0.2655549600000000   0.0141412000000000  0.8765288200000000  0.1588463300000000   0.2188875100000000  0.9733314500000000  0.6472799300000001   0.2655549600000000  0.4139809900000000  0.1888207500000000   0.9803600400000000  0.2049897200000000  0.5069908700000000   0.4858588000000000  0.1234711800000000  0.6588463300000000   0.1888207500000000  0.2655549600000000  0.4139809900000000   0.5141412000000001  0.6234711800000000  0.8411536700000000   0.5196399600000000  0.7950102800000001  0.0069908700000000   0.6888207500000000  0.2344450400000000  0.5860190100000000   0.0069908700000000  0.5196399600000000  0.7950102800000001   0.7950102800000001  0.0069908700000000  0.5196399600000000   0.8765288200000000  0.1588463300000000  0.0141412000000000   0.4803600400000000  0.2950102800000000  0.4930091300000000   0.5266685500000000  0.3527200700000000  0.7188875100000001   0.0196399600000000  0.7049897199999999  0.9930091300000000   0.2950102800000000  0.4930091300000000  0.4803600400000000   0.3111792500000000  0.7344450400000000  0.9139809900000000   0.5860190100000000  0.6888207500000000  0.2344450400000000   0.1472799300000000  0.2811124900000000  0.0266685500000000   0.8111792500000000  0.7655549600000000  0.0860190100000000   0.6472799300000001  0.2188875100000000  0.9733314500000000   0.2049897200000000  0.5069908700000000  0.9803600400000000   0.7344450400000000  0.9139809900000000  0.3111792500000000   0.7188875100000001  0.5266685500000000  0.3527200700000000   0.3765288200000000  0.3411536700000000  0.9858588000000000   0.8527200699999999  0.7811124899999999  0.4733314500000000   0.8411536700000000  0.5141412000000001  0.6234711800000000vasp-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     2     2 0.000 0.000 0.000