# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ecc4e4e-1971-42d9-8290-1ddbe936ffa8/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 KSn2Cl5 / I4/mcm (140) / materials id 23539](https://mdr.nims.go.jp/datasets/c4f7a527-b30d-4dba-bb01-41f40b514f38)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</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 = 341.213600     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 Cl K Sn   1.0     7.8107021899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8107021899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9351644100000005 Cl K Sn  20   4   8Direct   0.6654712300000001  0.1654712300000000  0.6338150300000001   0.1654712300000000  0.6654712300000001  0.8661849699999999   0.8345287700000000  0.3345287700000000  0.8661849699999999   0.3345287700000000  0.1654712300000000  0.8661849699999999   0.6654712300000001  0.8345287700000000  0.8661849699999999   0.1654712300000000  0.3345287700000000  0.6338150300000001   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3345287700000000  0.8345287700000000  0.6338150300000001   0.8345287700000000  0.6654712300000001  0.6338150300000001   0.1654712300000000  0.6654712300000001  0.1338150300000000   0.6654712300000001  0.1654712300000000  0.3661849700000000   0.3345287700000000  0.8345287700000000  0.3661849700000000   0.8345287700000000  0.6654712300000001  0.3661849700000000   0.1654712300000000  0.3345287700000000  0.3661849700000000   0.6654712300000001  0.8345287700000000  0.1338150300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8345287700000000  0.3345287700000000  0.1338150300000000   0.3345287700000000  0.1654712300000000  0.1338150300000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3337162100000000  0.1662837900000000  0.5000000000000000   0.8337162100000000  0.3337162100000000  0.5000000000000000   0.6662837900000000  0.8337162100000000  0.5000000000000000   0.1662837900000000  0.6662837900000000  0.5000000000000000   0.8337162100000000  0.6662837900000000  0.0000000000000000   0.3337162100000000  0.8337162100000000  0.0000000000000000   0.1662837900000000  0.3337162100000000  0.0000000000000000   0.6662837900000000  0.1662837900000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1 0.000 0.000 0.000