# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4cae6442-e6b9-4b0f-8bd4-0d7d0c6d03dc/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 Na5ReO6 / C2/m (12) / materials id 656662](https://mdr.nims.go.jp/datasets/2a8ab941-f4f9-4284-a71b-e37ae7edf035)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</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>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 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/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 Na Re O   1.0     5.6684433900000002    0.0000000000000000    0.0139984100000000     0.0000000000000000    9.7172597100000004    0.0000000000000000    -1.9872084000000001    0.0000000000000000    5.2278121700000000 Na Re O  10   2  12Direct   0.5000000000000000  0.8336570300000000  0.0000000000000000   0.5000000000000000  0.6721754500000000  0.5000000000000000   0.5000000000000000  0.1663429700000000  0.0000000000000000   0.5000000000000000  0.3278245500000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3336570300000000  0.0000000000000000   0.0000000000000000  0.1721754500000000  0.5000000000000000   0.0000000000000000  0.6663429700000000  0.0000000000000000   0.0000000000000000  0.8278245500000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7959764400000000  0.0000000000000000  0.2046445800000000   0.2040235600000000  0.0000000000000000  0.7953554200000000   0.7908423700000000  0.8610412900000000  0.7857682300000000   0.2091576300000000  0.8610412900000000  0.2142317700000000   0.2091576300000000  0.1389587100000000  0.2142317700000000   0.7908423700000000  0.1389587100000000  0.7857682300000000   0.2959764400000000  0.5000000000000000  0.2046445800000000   0.7040235600000000  0.5000000000000000  0.7953554200000000   0.2908423700000000  0.3610412900000000  0.7857682300000000   0.7091576300000000  0.3610412900000000  0.2142317700000000   0.7091576300000000  0.6389587100000000  0.2142317700000000   0.2908423700000000  0.6389587100000000  0.7857682300000000vasp-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     2     4 0.000 0.000 0.000