# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da186abd-ae39-4f1a-8abf-d5bd37a37fcc/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 K4Sn3Se8 / Ccce (68) / materials id 4971](https://mdr.nims.go.jp/datasets/a4c2e25e-8f95-4dcf-a460-4ab22be61b73)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 313.407900     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 Se Sn   1.0     8.1873470600000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   27.8134369100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1594690500000002 K Se Sn  16  32  12Direct   0.0000000000000000  0.8945493799999999  0.0000000000000000   0.0000000000000000  0.1054506200000000  0.0000000000000000   0.5000000000000000  0.1054506200000000  0.5000000000000000   0.5000000000000000  0.8945493799999999  0.5000000000000000   0.0000000000000000  0.2340250500000000  0.0000000000000000   0.0000000000000000  0.7659749499999999  0.0000000000000000   0.5000000000000000  0.7659749499999999  0.5000000000000000   0.5000000000000000  0.2340250500000000  0.5000000000000000   0.5000000000000000  0.3945493800000000  0.0000000000000000   0.5000000000000000  0.6054506200000001  0.0000000000000000   0.0000000000000000  0.6054506200000001  0.5000000000000000   0.0000000000000000  0.3945493800000000  0.5000000000000000   0.5000000000000000  0.7340250500000001  0.0000000000000000   0.5000000000000000  0.2659749500000000  0.0000000000000000   0.0000000000000000  0.2659749500000000  0.5000000000000000   0.0000000000000000  0.7340250500000001  0.5000000000000000   0.8344074400000000  0.0610609200000000  0.6654473300000000   0.8344074400000000  0.9389390800000000  0.3345526700000000   0.3344074400000000  0.0610609200000000  0.8345526700000000   0.1655925600000000  0.0610609200000000  0.3345526700000000   0.3344074400000000  0.9389390800000000  0.1654473300000000   0.6655925600000000  0.0610609200000000  0.1654473300000000   0.8151690100000000  0.8272131700000001  0.6850895000000000   0.1848309900000000  0.1727868300000000  0.6850895000000000   0.8151690100000000  0.1727868300000000  0.3149105000000000   0.1848309900000000  0.8272131700000001  0.3149105000000000   0.6848309900000000  0.1727868300000000  0.8149105000000000   0.3151690100000000  0.8272131700000001  0.8149105000000000   0.6848309900000000  0.8272131700000001  0.1850895000000000   0.3151690100000000  0.1727868300000000  0.1850895000000000   0.6655925600000000  0.9389390800000000  0.8345526700000000   0.1655925600000000  0.9389390800000000  0.6654473300000000   0.3344074400000000  0.5610609200000001  0.6654473300000000   0.3344074400000000  0.4389390800000000  0.3345526700000000   0.8344074400000000  0.5610609200000001  0.8345526700000000   0.6655925600000000  0.5610609200000001  0.3345526700000000   0.8344074400000000  0.4389390800000000  0.1654473300000000   0.1655925600000000  0.5610609200000001  0.1654473300000000   0.3151690100000000  0.3272131700000000  0.6850895000000000   0.6848309900000000  0.6727868299999999  0.6850895000000000   0.3151690100000000  0.6727868299999999  0.3149105000000000   0.6848309900000000  0.3272131700000000  0.3149105000000000   0.1848309900000000  0.6727868299999999  0.8149105000000000   0.8151690100000000  0.3272131700000000  0.8149105000000000   0.1848309900000000  0.3272131700000000  0.1850895000000000   0.8151690100000000  0.6727868299999999  0.1850895000000000   0.1655925600000000  0.4389390800000000  0.8345526700000000   0.6655925600000000  0.4389390800000000  0.6654473300000000   0.5000000000000000  0.8738649199999999  0.0000000000000000   0.5000000000000000  0.1261350800000000  0.0000000000000000   0.0000000000000000  0.1261350800000000  0.5000000000000000   0.0000000000000000  0.8738649199999999  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3738649200000000  0.0000000000000000   0.0000000000000000  0.6261350800000001  0.0000000000000000   0.5000000000000000  0.6261350800000001  0.5000000000000000   0.5000000000000000  0.3738649200000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     1     2 0.000 0.000 0.000