# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/00c61adc-bf9d-4158-ad9c-6293b7731c28/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 Na5Zr2F13 / C2/m (12) / materials id 555272](https://mdr.nims.go.jp/datasets/3569315e-0566-4a3a-8281-45da36362a3d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  52</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Na Zr F   1.0    11.6078964899999999    0.0000000000000000   -0.0009157500000000     0.0000000000000000    5.5063627600000000    0.0000000000000000    -1.0706683299999999    0.0000000000000000    8.3623446399999999 Na Zr F  10   4  26Direct   0.3362694300000000  0.0000000000000000  0.5720500500000000   0.2778185000000000  0.5000000000000000  0.8455979300000001   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2221815000000000  0.0000000000000000  0.1544020700000000   0.1637305700000000  0.5000000000000000  0.4279499500000000   0.8362694300000000  0.5000000000000000  0.5720500500000000   0.7778185000000000  0.0000000000000000  0.8455979300000001   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7221815000000000  0.5000000000000000  0.1544020700000000   0.6637305700000000  0.0000000000000000  0.4279499500000000   0.4267622900000000  0.5000000000000000  0.2559020300000000   0.0732377100000000  0.0000000000000000  0.7440979700000000   0.9267622900000000  0.0000000000000000  0.2559020300000000   0.5732377100000000  0.5000000000000000  0.7440979700000000   0.1813853700000000  0.7627980500000000  0.6429972800000000   0.4383986700000000  0.7378979299999999  0.7501712400000000   0.1813853700000000  0.2372019500000000  0.6429972800000000   0.3662014700000000  0.2742213400000000  0.0702466700000000   0.0616013300000000  0.7621020700000000  0.2498287600000000   0.3186146300000000  0.7372019500000000  0.3570027200000000   0.3186146300000000  0.2627980500000000  0.3570027200000000   0.3662014700000000  0.7257786600000000  0.0702466700000000   0.1337985300000000  0.7742213400000000  0.9297533300000000   0.1337985300000000  0.2257786600000000  0.9297533300000000   0.4383986700000000  0.2621020700000000  0.7501712400000000   0.0616013300000000  0.2378979300000000  0.2498287600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6813853700000000  0.2627980500000000  0.6429972800000000   0.9383986700000000  0.2378979300000000  0.7501712400000000   0.6813853700000000  0.7372019500000000  0.6429972800000000   0.8662014700000000  0.7742213400000000  0.0702466700000000   0.5616013300000000  0.2621020700000000  0.2498287600000000   0.8186146300000000  0.2372019500000000  0.3570027200000000   0.8186146300000000  0.7627980500000000  0.3570027200000000   0.8662014700000000  0.2257786600000000  0.0702466700000000   0.6337985300000000  0.2742213400000000  0.9297533300000000   0.6337985300000000  0.7257786600000000  0.9297533300000000   0.9383986700000000  0.7621020700000000  0.7501712400000000   0.5616013300000000  0.7378979299999999  0.2498287600000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     4     2 0.000 0.000 0.000