# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/87842da0-fe8a-4deb-a676-a02ca060aecf/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 K3Na3(NO4)2 / Pbcn (60) / materials id 557181](https://mdr.nims.go.jp/datasets/6214c703-0b13-4f34-a890-aa4c56230671)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 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>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  64</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 Na N O   1.0     7.2959465799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.0922528000000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0293912199999999 K Na N O  12  12   8  32Direct   0.7064351700000000  0.3666309700000000  0.0862969800000000   0.2935648300000000  0.6333690300000000  0.9137030200000000   0.0000000000000000  0.5102983600000000  0.2500000000000000   0.0000000000000000  0.4897016400000000  0.7500000000000000   0.5000000000000000  0.0102983600000000  0.2500000000000000   0.5000000000000000  0.9897016400000000  0.7500000000000000   0.7935648300000000  0.1333690300000000  0.5862969800000000   0.7064351700000000  0.6333690300000000  0.5862969800000000   0.7935648300000000  0.8666309700000000  0.0862969800000000   0.2064351700000000  0.8666309700000000  0.4137030200000000   0.2064351700000000  0.1333690300000000  0.9137030200000000   0.2935648300000000  0.3666309700000000  0.4137030200000000   0.0000000000000000  0.2930666200000000  0.7500000000000000   0.0000000000000000  0.0302920100000000  0.2500000000000000   0.5000000000000000  0.2576139000000000  0.7500000000000000   0.0000000000000000  0.7576139000000000  0.7500000000000000   0.0000000000000000  0.7069333799999999  0.2500000000000000   0.5000000000000000  0.7423861000000000  0.2500000000000000   0.0000000000000000  0.9697079900000000  0.7500000000000000   0.5000000000000000  0.7930666200000001  0.7500000000000000   0.5000000000000000  0.4697079900000000  0.7500000000000000   0.0000000000000000  0.2423861000000000  0.2500000000000000   0.5000000000000000  0.5302920099999999  0.2500000000000000   0.5000000000000000  0.2069333800000000  0.2500000000000000   0.7394164100000000  0.6306527800000000  0.0169378100000000   0.7394164100000000  0.3693472200000000  0.5169378100000002   0.7605835900000000  0.8693472200000000  0.5169378100000002   0.7605835900000000  0.1306527800000000  0.0169378100000000   0.2605835900000000  0.6306527800000000  0.4830621900000000   0.2394164100000000  0.1306527800000000  0.4830621900000000   0.2605835900000000  0.3693472200000000  0.9830621899999999   0.2394164100000000  0.8693472200000000  0.9830621899999999   0.0796012200000000  0.6348377599999999  0.5412068300000000   0.1445028100000000  0.8010022700000000  0.0506595200000000   0.6445028100000000  0.6989977300000000  0.9493404800000000   0.4203987800000000  0.1348377600000000  0.5412068300000000   0.3554971900000000  0.6989977300000000  0.5506595200000000   0.3554971900000000  0.3010022700000000  0.0506595200000000   0.6445028100000000  0.3010022700000000  0.4493404800000000   0.2691659900000000  0.3688968200000000  0.7847721700000000   0.9203987800000000  0.6348377599999999  0.9587931700000000   0.7308340099999999  0.3688968200000000  0.7152278300000000   0.9203987800000000  0.3651622400000000  0.4587931700000000   0.6611709900000000  0.5572288000000001  0.9506865500000000   0.8388290100000000  0.0572288000000000  0.9506865500000000   0.1611709900000000  0.9427712000000000  0.0493134500000000   0.2308340100000000  0.1311031800000000  0.2847721700000000   0.1611709900000000  0.0572288000000000  0.5493134500000000   0.8388290100000000  0.9427712000000000  0.4506865500000000   0.8554971900000000  0.8010022700000000  0.4493404800000000   0.6611709900000000  0.4427712000000000  0.4506865500000000   0.8554971900000000  0.1989977300000000  0.9493404800000000   0.7691659900000000  0.8688968200000000  0.7152278300000000   0.5796012200000000  0.8651622400000000  0.4587931700000000   0.5796012200000000  0.1348377600000000  0.9587931700000000   0.2308340100000000  0.8688968200000000  0.7847721700000000   0.4203987800000000  0.8651622400000000  0.0412068300000000   0.7691659900000000  0.1311031800000000  0.2152278300000000   0.3388290100000000  0.5572288000000001  0.5493134500000000   0.1445028100000000  0.1989977300000000  0.5506595200000000   0.2691659900000000  0.6311031800000000  0.2847721700000000   0.7308340099999999  0.6311031800000000  0.2152278300000000   0.3388290100000000  0.4427712000000000  0.0493134500000000   0.0796012200000000  0.3651622400000000  0.0412068300000000vasp-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     3     1     3 0.000 0.000 0.000