# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/695b86be-b154-4adb-be11-4d513ca6e98e/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 Pr3Nb(Cl3O2)2 / P6_3/m (176) / materials id 560873](https://mdr.nims.go.jp/datasets/7b1f994e-9cac-4f79-9865-44e596f517c4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 Nb Cl O   1.0    12.6466292300000003    0.0000000000000000    0.0000000000000000    -6.3233146099999997   10.9523021800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.9697632100000000 Pr Nb Cl O   6   2  12   8Direct   0.8867292700000000  0.2810100700000000  0.2500000000000000   0.3942808000000000  0.1132707300000000  0.2500000000000000   0.1132707300000000  0.7189899300000000  0.7500000000000000   0.6057192000000000  0.8867292700000000  0.7500000000000000   0.2810100700000000  0.3942808000000000  0.7500000000000000   0.7189899300000000  0.6057192000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.9279309000000000  0.5558574600000000  0.2500000000000000   0.1456623000000000  0.9003040400000000  0.2500000000000000   0.0996959600000000  0.2453582600000000  0.2500000000000000   0.0720691000000000  0.4441425400000000  0.7500000000000000   0.4441425400000000  0.3720734400000000  0.2500000000000000   0.8543377000000000  0.0996959600000000  0.7500000000000000   0.5558574600000000  0.6279265600000000  0.7500000000000000   0.7546417400000001  0.8543377000000000  0.2500000000000000   0.9003040400000000  0.7546417400000001  0.7500000000000000   0.2453582600000000  0.1456623000000000  0.7500000000000000   0.3720734400000000  0.9279309000000000  0.7500000000000000   0.6279265600000000  0.0720691000000000  0.2500000000000000   0.6931274700000001  0.4950884600000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3068725300000000  0.5049115399999999  0.2500000000000000   0.8019609900000000  0.3068725300000000  0.7500000000000000   0.4950884600000000  0.8019609900000000  0.2500000000000000   0.1980390100000000  0.6931274700000001  0.2500000000000000   0.5049115399999999  0.1980390100000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000vasp-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     5 0.000 0.000 0.000