# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7b021ea3-a139-4bae-b1aa-e4698ca50065/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 La3AgGeS7 / P6_3 (173) / materials id 617632](https://mdr.nims.go.jp/datasets/e8699213-df0e-4c9f-967d-b3c745ea1773)

## 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>  12</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  28</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell La Ag Ge S   1.0    10.3184880299999993   -0.0000000300000000    0.0000000000000000    -5.1592440000000002    8.9360727799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8009253100000002 La Ag Ge S   6   2   2  14Direct   0.8748261200000000  0.6410381500000000  0.9554292200000000   0.2337879700000000  0.8748261200000000  0.4554292200000000   0.6410381500000000  0.7662120299999999  0.4554292200000000   0.7662120299999999  0.1251738800000000  0.9554292200000000   0.3589618500000000  0.2337879700000000  0.9554292200000000   0.1251738800000000  0.3589618500000000  0.4554292200000000   0.0000000000000000  0.0000000000000000  0.4109856500000000   0.0000000000000000  0.0000000000000000  0.9109856500000000   0.6666666700000000  0.3333333300000000  0.5384693400000000   0.3333333300000000  0.6666666700000000  0.0384693400000000   0.3333333300000000  0.6666666700000000  0.6611810100000000   0.6666666700000000  0.3333333300000000  0.1611810100000000   0.2667225500000000  0.1740027000000000  0.4420879200000000   0.5203870600000000  0.1071106100000000  0.6914375200000000   0.5867235500000000  0.4796129400000000  0.6914375200000000   0.4796129400000000  0.8928893900000000  0.1914375200000000   0.7332774500000000  0.8259973000000000  0.9420879200000000   0.0927198500000000  0.2667225500000000  0.9420879200000000   0.8928893900000000  0.4132764500000000  0.6914375200000000   0.1740027000000000  0.9072801500000000  0.9420879200000000   0.4132764500000000  0.5203870600000000  0.1914375200000000   0.9072801500000000  0.7332774500000000  0.4420879200000000   0.8259973000000000  0.0927198500000000  0.4420879200000000   0.1071106100000000  0.5867235500000000  0.1914375200000000vasp-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     3 0.000 0.000 0.000