# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/64e29c76-b749-4913-aff9-a856ae5439a6/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 K2NaInSb2 / Cmce (64) / materials id 505767](https://mdr.nims.go.jp/datasets/9e1b9e2e-e1e7-4d6d-88c1-0fd6b192455c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 In Sb   1.0    13.9619093700000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.4019508499999986    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9761615199999998 K Na In Sb  16   8   8  16Direct   0.2500000000000000  0.1727880200000000  0.2500000000000000   0.2500000000000000  0.8272119800000000  0.7500000000000000   0.7500000000000000  0.8272119800000000  0.7500000000000000   0.7500000000000000  0.1727880200000000  0.2500000000000000   0.5000000000000000  0.8266035700000001  0.2186145700000000   0.5000000000000000  0.6733964299999999  0.7186145700000000   0.5000000000000000  0.1733964300000000  0.7813854300000000   0.5000000000000000  0.3266035700000000  0.2813854300000000   0.7500000000000000  0.6727880200000000  0.2500000000000000   0.7500000000000000  0.3272119800000000  0.7500000000000000   0.2500000000000000  0.3272119800000000  0.7500000000000000   0.2500000000000000  0.6727880200000000  0.2500000000000000   0.0000000000000000  0.3266035700000000  0.2186145700000000   0.0000000000000000  0.1733964300000000  0.7186145700000000   0.0000000000000000  0.6733964299999999  0.7813854300000000   0.0000000000000000  0.8266035700000001  0.2813854300000000   0.3818600900000000  0.0000000000000000  0.0000000000000000   0.1181399100000000  0.0000000000000000  0.5000000000000000   0.6181399100000000  0.0000000000000000  0.0000000000000000   0.8818600900000000  0.0000000000000000  0.5000000000000000   0.8818600900000000  0.5000000000000000  0.0000000000000000   0.6181399100000000  0.5000000000000000  0.5000000000000000   0.1181399100000000  0.5000000000000000  0.0000000000000000   0.3818600900000000  0.5000000000000000  0.5000000000000000   0.1326209600000000  0.0000000000000000  0.0000000000000000   0.3673790400000000  0.0000000000000000  0.5000000000000000   0.8673790400000000  0.0000000000000000  0.0000000000000000   0.6326209600000000  0.0000000000000000  0.5000000000000000   0.6326209600000000  0.5000000000000000  0.0000000000000000   0.8673790400000000  0.5000000000000000  0.5000000000000000   0.3673790400000000  0.5000000000000000  0.0000000000000000   0.1326209600000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.8942119700000000  0.2500000000000000   0.7500000000000000  0.1057880300000000  0.7500000000000000   0.2500000000000000  0.1057880300000000  0.7500000000000000   0.2500000000000000  0.8942119700000000  0.2500000000000000   0.5000000000000000  0.6059318300000001  0.2034832500000000   0.5000000000000000  0.8940681699999999  0.7034832500000000   0.5000000000000000  0.3940681700000000  0.7965167500000000   0.5000000000000000  0.1059318300000000  0.2965167500000000   0.2500000000000000  0.3942119700000000  0.2500000000000000   0.2500000000000000  0.6057880300000000  0.7500000000000000   0.7500000000000000  0.6057880300000000  0.7500000000000000   0.7500000000000000  0.3942119700000000  0.2500000000000000   0.0000000000000000  0.1059318300000000  0.2034832500000000   0.0000000000000000  0.3940681700000000  0.7034832500000000   0.0000000000000000  0.8940681699999999  0.7965167500000000   0.0000000000000000  0.6059318300000001  0.2965167500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     1     1     3 0.000 0.000 0.000