# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e593ed83-1607-4263-be66-aa8750449515/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 La3AgSnSe7 / P6_3 (173) / materials id 17155](https://mdr.nims.go.jp/datasets/9f1690f1-7d75-4ffb-8990-e185d977f807)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  12</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 = 387.224500     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 Se Ag Sn La   1.0    10.7407876200000008   -0.0000000100000000    0.0000000000000000    -5.3703938100000004    9.3017949400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1761819500000001 Se Ag Sn La  14   2   2   6Direct   0.3333333300000000  0.6666666700000000  0.7921950300000000   0.6666666700000000  0.3333333300000000  0.2921950300000000   0.8975112300000000  0.1676329500000000  0.5985369100000000   0.7298782800000000  0.8975112300000000  0.0985369100000000   0.1676329500000000  0.2701217200000000  0.0985369100000000   0.8323670500000000  0.7298782800000000  0.5985369100000000   0.2701217200000000  0.1024887700000000  0.5985369100000000   0.1024887700000000  0.8323670500000000  0.0985369100000000   0.4877272700000000  0.5733583900000000  0.3674530400000000   0.9143688900000000  0.4877272700000000  0.8674530400000000   0.5122727300000001  0.4266416100000000  0.8674530400000000   0.0856311100000000  0.5122727300000001  0.3674530400000000   0.4266416100000000  0.9143688900000000  0.3674530400000000   0.5733583900000000  0.0856311100000000  0.8674530400000000   0.0000000000000000  0.0000000000000000  0.5675700100000001   0.0000000000000000  0.0000000000000000  0.0675700100000000   0.3333333300000000  0.6666666700000000  0.1962098500000000   0.6666666700000000  0.3333333300000000  0.6962098500000000   0.6432248600000000  0.8669389300000000  0.6147717500000001   0.7762859300000000  0.6432248600000000  0.1147717500000000   0.8669389300000000  0.2237140700000000  0.1147717500000000   0.1330610700000000  0.7762859300000000  0.6147717500000001   0.2237140700000000  0.3567751400000000  0.6147717500000001   0.3567751400000000  0.1330610700000000  0.1147717500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     3 0.000 0.000 0.000