# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a3e438c-5490-4137-9b91-2eb6d832da06/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 KPr(PO3)4 / C2/c (15) / materials id 541601](https://mdr.nims.go.jp/datasets/989bc2e7-4080-465d-a180-0b72248fe5a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  96</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 Pr K P O   1.0     7.9513604200000003    0.0000000000000000   -0.0209043500000000     0.0000000000000000   12.5839295999999994    0.0000000000000000    -3.7291529699999999    0.0000000000000000   10.0401046199999993 Pr K P O   4   4  16  48Direct   0.5000000000000000  0.8797401000000000  0.7500000000000000   0.5000000000000000  0.1202599000000000  0.2500000000000000   0.0000000000000000  0.3797401000000000  0.7500000000000000   0.0000000000000000  0.6202599000000000  0.2500000000000000   0.5000000000000000  0.8135818000000000  0.2500000000000000   0.5000000000000000  0.1864182000000000  0.7500000000000000   0.0000000000000000  0.3135818000000000  0.2500000000000000   0.0000000000000000  0.6864182000000000  0.7500000000000000   0.4565679500000000  0.3303005200000000  0.0010661700000000   0.5434320500000001  0.3303005200000000  0.4989338300000000   0.5434320500000001  0.6696994800000000  0.9989338300000000   0.4565679500000000  0.6696994800000000  0.5010661700000000   0.7820175700000001  0.0241712500000000  0.0551737400000000   0.2179824300000000  0.0241712500000000  0.4448262600000000   0.2179824300000000  0.9758287500000000  0.9448262600000000   0.7820175700000001  0.9758287500000000  0.5551737400000001   0.9565679499999999  0.8303005200000000  0.0010661700000000   0.0434320500000000  0.8303005200000000  0.4989338300000000   0.0434320500000000  0.1696994800000000  0.9989338300000000   0.9565679499999999  0.1696994800000000  0.5010661700000000   0.2820175700000000  0.5241712500000000  0.0551737400000000   0.7179824299999999  0.5241712500000000  0.4448262600000000   0.7179824299999999  0.4758287500000000  0.9448262600000000   0.2820175700000000  0.4758287500000000  0.5551737400000001   0.5586214899999999  0.2473818200000000  0.0986248600000000   0.4413785100000000  0.2473818200000000  0.4013751400000000   0.4413785100000000  0.7526181800000000  0.9013751400000000   0.5586214899999999  0.7526181800000000  0.5986248599999999   0.9271714200000000  0.9288062200000000  0.0851834100000000   0.0728285800000000  0.9288062200000000  0.4148165900000000   0.0728285800000000  0.0711937800000000  0.9148165900000000   0.9271714200000000  0.0711937800000000  0.5851834100000000   0.7898897200000000  0.7994308600000000  0.8880747700000000   0.2101102800000000  0.7994308600000000  0.6119252300000000   0.2101102800000000  0.2005691400000000  0.1119252300000000   0.7898897200000000  0.2005691400000000  0.3880747700000000   0.5907643700000000  0.3739322900000000  0.9288089300000000   0.4092356300000000  0.3739322900000000  0.5711910700000000   0.4092356300000000  0.6260677100000001  0.0711910700000000   0.5907643700000000  0.6260677100000001  0.4288089300000000   0.6559240500000000  0.0161606400000000  0.9134904699999999   0.3440759500000000  0.0161606400000000  0.5865095300000001   0.3440759500000000  0.9838393600000001  0.0865095300000000   0.6559240500000000  0.9838393600000001  0.4134904700000000   0.7129974000000000  0.0281748200000000  0.1673587900000000   0.2870026000000000  0.0281748200000000  0.3326412100000000   0.2870026000000000  0.9718251800000000  0.8326412100000000   0.7129974000000000  0.9718251800000000  0.6673587900000000   0.0586214900000000  0.7473818200000000  0.0986248600000000   0.9413785100000001  0.7473818200000000  0.4013751400000000   0.9413785100000001  0.2526181800000000  0.9013751400000000   0.0586214900000000  0.2526181800000000  0.5986248599999999   0.4271714200000000  0.4288062200000000  0.0851834100000000   0.5728285799999999  0.4288062200000000  0.4148165900000000   0.5728285799999999  0.5711937800000000  0.9148165900000000   0.4271714200000000  0.5711937800000000  0.5851834100000000   0.2898897200000000  0.2994308600000000  0.8880747700000000   0.7101102800000000  0.2994308600000000  0.6119252300000000   0.7101102800000000  0.7005691400000000  0.1119252300000000   0.2898897200000000  0.7005691400000000  0.3880747700000000   0.0907643700000000  0.8739322899999999  0.9288089300000000   0.9092356300000000  0.8739322899999999  0.5711910700000000   0.9092356300000000  0.1260677100000000  0.0711910700000000   0.0907643700000000  0.1260677100000000  0.4288089300000000   0.1559240500000000  0.5161606399999998  0.9134904699999999   0.8440759500000000  0.5161606399999998  0.5865095300000001   0.8440759500000000  0.4838393600000000  0.0865095300000000   0.1559240500000000  0.4838393600000000  0.4134904700000000   0.2129974000000000  0.5281748200000000  0.1673587900000000   0.7870026000000000  0.5281748200000000  0.3326412100000000   0.7870026000000000  0.4718251800000000  0.8326412100000000   0.2129974000000000  0.4718251800000000  0.6673587900000000vasp-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     2     2 0.000 0.000 0.000