# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1f834dc1-99a0-4e8e-a8f7-455d096f09e1/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 K3Sn4Au / Pmmn (59) / materials id 18500](https://mdr.nims.go.jp/datasets/935458a8-be15-4e8d-8fd7-fd60fc2d31ae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 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>  64</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell K Sn Au   1.0     6.5883943699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.7123392899999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5394266300000004 K Sn Au   6   8   2Direct   0.0000000000000000  0.0000000000000000  0.5453158400000000   0.5000000000000000  0.5000000000000000  0.4546841600000000   0.5000000000000000  0.7505570600000000  0.8199806300000000   0.5000000000000000  0.2494429400000000  0.8199806300000000   0.0000000000000000  0.7494429400000000  0.1800193700000000   0.0000000000000000  0.2505570600000000  0.1800193700000000   0.5000000000000000  0.8794993300000000  0.3230735500000000   0.5000000000000000  0.1205006700000000  0.3230735500000000   0.2532936300000000  0.0000000000000000  0.0314338600000000   0.7467063700000001  0.0000000000000000  0.0314338600000000   0.7532936299999999  0.5000000000000000  0.9685661400000000   0.2467063700000000  0.5000000000000000  0.9685661400000000   0.0000000000000000  0.3794993300000000  0.6769264500000001   0.0000000000000000  0.6205006700000000  0.6769264500000001   0.5000000000000000  0.0000000000000000  0.6823856500000001   0.0000000000000000  0.5000000000000000  0.3176143500000000vasp-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     3     2     3 0.000 0.000 0.000