# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1a83a42a-66a7-4ed9-895a-62304633d13c/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 K6NbAs3O / P2_13 (198) / materials id 561202](https://mdr.nims.go.jp/datasets/7e71caf7-c8dd-4d1c-8b57-9510be25a2bd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  12</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   4</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 K Nb As O   1.0    11.0188390900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0188390900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0188390900000002 K Nb As O  24   4  12   4Direct   0.2821939700000000  0.8678016600000000  0.0345919500000000   0.6330892100000001  0.8669107899999999  0.1330892100000000   0.9654080500000000  0.7821939700000000  0.6321983400000000   0.3669107900000000  0.3669107900000000  0.3669107900000000   0.1825309500000000  0.8174690500000000  0.3174690500000000   0.8174690500000000  0.3174690500000000  0.1825309500000000   0.0345919500000000  0.2821939700000000  0.8678016600000000   0.3174690500000000  0.1825309500000000  0.8174690500000000   0.8669107899999999  0.1330892100000000  0.6330892100000001   0.6570548899999999  0.3429451100000000  0.8429451100000001   0.1570548900000000  0.1570548900000000  0.1570548900000000   0.7821939700000000  0.6321983400000000  0.9654080500000000   0.7178060300000000  0.3678016600000000  0.4654080500000000   0.2178060300000000  0.1321983400000000  0.5345919500000000   0.1321983400000000  0.5345919500000000  0.2178060300000000   0.6321983400000000  0.9654080500000000  0.7821939700000000   0.4654080500000000  0.7178060300000000  0.3678016600000000   0.8429451100000001  0.6570548899999999  0.3429451100000000   0.3678016600000000  0.4654080500000000  0.7178060300000000   0.3429451100000000  0.8429451100000001  0.6570548899999999   0.5345919500000000  0.2178060300000000  0.1321983400000000   0.8678016600000000  0.0345919500000000  0.2821939700000000   0.6825309500000001  0.6825309500000001  0.6825309500000001   0.1330892100000000  0.6330892100000001  0.8669107899999999   0.9280797199999999  0.9280797199999999  0.9280797199999999   0.0719202800000000  0.4280797200000000  0.5719202800000001   0.5719202800000001  0.0719202800000000  0.4280797200000000   0.4280797200000000  0.5719202800000001  0.0719202800000000   0.8034335300000000  0.1114938100000000  0.9792603400000000   0.4792603400000000  0.6965664700000000  0.8885061900000000   0.0207396600000000  0.3034335300000000  0.3885061900000000   0.1965664700000000  0.6114938100000000  0.5207396600000000   0.6965664700000000  0.8885061900000000  0.4792603400000000   0.5207396600000000  0.1965664700000000  0.6114938100000000   0.1114938100000000  0.9792603400000000  0.8034335300000000   0.8885061900000000  0.4792603400000000  0.6965664700000000   0.3034335300000000  0.3885061900000000  0.0207396600000000   0.3885061900000000  0.0207396600000000  0.3034335300000000   0.6114938100000000  0.5207396600000000  0.1965664700000000   0.9792603400000000  0.8034335300000000  0.1114938100000000   0.6687615200000000  0.1687615200000000  0.3312384800000000   0.8312384800000000  0.8312384800000000  0.8312384800000000   0.1687615200000000  0.3312384800000000  0.6687615200000000   0.3312384800000000  0.6687615200000000  0.1687615200000000vasp-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     2 0.000 0.000 0.000