# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1abd7144-81ad-42ae-8e8a-832bd7f7eb86/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 NaPr2RuO6 / P2_1/c (14) / materials id 542512](https://mdr.nims.go.jp/datasets/53b092f8-3046-4cf3-b5a2-74b6dc47e729)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </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 Pr Na Ru O   1.0     5.4624283499999997    0.0000000000000000    0.0020803600000000     0.0000000000000000    5.9362323699999999    0.0000000000000000    -5.3438963599999996    0.0000000000000000    7.8751847300000000 Pr Na Ru O   4   2   2  12Direct   0.2258606100000000  0.9240140000000000  0.7473142200000000   0.7741393900000000  0.4240140000000000  0.7526857800000000   0.7741393900000000  0.0759860000000000  0.2526857800000000   0.2258606100000000  0.5759860000000000  0.2473142200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.1557512700000000  0.6735468900000000  0.9501721700000000   0.8442487300000000  0.1735468900000000  0.5498278300000000   0.8442487300000000  0.3264531100000000  0.0498278300000000   0.1557512700000000  0.8264531100000000  0.4501721700000000   0.3796728100000000  0.5420571800000000  0.7671337499999999   0.6203271900000000  0.0420571800000000  0.7328662500000001   0.6203271900000000  0.4579428200000000  0.2328662500000000   0.3796728100000000  0.9579428200000000  0.2671337500000000   0.2753827100000000  0.2186347000000000  0.9371539000000000   0.7246172900000001  0.7186347000000000  0.5628461000000000   0.7246172900000001  0.7813653000000000  0.0628461000000000   0.2753827100000000  0.2813653000000000  0.4371539000000000vasp-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     4     3     2 0.000 0.000 0.000