# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4913c072-d181-475d-8774-368f07e74ba0/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 Ge19(AsI)4 / P-43n (218) / materials id 27626](https://mdr.nims.go.jp/datasets/bb952a6f-acba-4304-9782-932169e8150b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  38</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   8</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 Ge As I   1.0    10.6307155600000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6307155600000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6307155600000005 Ge As I  38   8   8Direct   0.0026698500000000  0.1170870400000000  0.3101915600000000   0.4973301500000000  0.8101915600000000  0.3829129600000000   0.4973301500000000  0.1898084400000000  0.6170870399999999   0.1898084400000000  0.3829129600000000  0.5026698500000000   0.8101915600000000  0.3829129600000000  0.4973301500000000   0.6170870399999999  0.4973301500000000  0.1898084400000000   0.3829129600000000  0.5026698500000000  0.1898084400000000   0.3101915600000000  0.0026698500000000  0.1170870400000000   0.1170870400000000  0.3101915600000000  0.0026698500000000   0.8829129600000000  0.6898084400000000  0.0026698500000000   0.3101915600000000  0.9973301500000000  0.8829129600000000   0.8829129600000000  0.3101915600000000  0.9973301500000000   0.6898084400000000  0.9973301500000000  0.1170870400000000   0.6898084400000000  0.0026698500000000  0.8829129600000000   0.1170870400000000  0.6898084400000000  0.9973301500000000   0.0026698500000000  0.8829129600000000  0.6898084400000000   0.9973301500000000  0.1170870400000000  0.6898084400000000   0.9973301500000000  0.8829129600000000  0.3101915600000000   0.3829129600000000  0.4973301500000000  0.8101915600000000   0.6170870399999999  0.5026698500000000  0.8101915600000000   0.1898084400000000  0.6170870399999999  0.4973301500000000   0.8101915600000000  0.6170870399999999  0.5026698500000000   0.5026698500000000  0.1898084400000000  0.3829129600000000   0.5026698500000000  0.8101915600000000  0.6170870399999999   0.1823708000000000  0.1823708000000000  0.1823708000000000   0.3176292000000000  0.6823707999999999  0.3176292000000000   0.3176292000000000  0.3176292000000000  0.6823707999999999   0.6823707999999999  0.3176292000000000  0.3176292000000000   0.8176292000000001  0.8176292000000001  0.1823708000000000   0.1823708000000000  0.8176292000000001  0.8176292000000001   0.8176292000000001  0.1823708000000000  0.8176292000000001   0.6823707999999999  0.6823707999999999  0.6823707999999999   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.8157993500000000  0.8157993500000000  0.8157993500000000   0.6842006500000000  0.3157993500000000  0.6842006500000000   0.6842006500000000  0.6842006500000000  0.3157993500000000   0.3157993500000000  0.6842006500000000  0.6842006500000000   0.1842006500000000  0.1842006500000000  0.8157993500000000   0.8157993500000000  0.1842006500000000  0.1842006500000000   0.1842006500000000  0.8157993500000000  0.1842006500000000   0.3157993500000000  0.3157993500000000  0.3157993500000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     2 0.000 0.000 0.000