# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/975e7419-d2d9-4dd5-97a1-1063a1d90b6f/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 K3GaS3 / P2_1/c (14) / materials id 541686](https://mdr.nims.go.jp/datasets/9ed5a330-41a9-4670-973d-0ecedc6e2d8c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</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 = 367.498300     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 = 367.498300     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 Ga S   1.0     7.7484963499999999    0.0000000000000000    0.0330953500000000     0.0000000000000000   12.6025876900000000    0.0000000000000000    -6.1363637400000002    0.0000000000000000    7.9183394800000002 K Ga S  12   4  12Direct   0.6717795500000000  0.1010453200000000  0.3948740200000000   0.3282204500000000  0.6010453200000000  0.1051259800000000   0.3282204500000000  0.8989546800000000  0.6051259800000000   0.6717795500000000  0.3989546800000000  0.8948740200000000   0.8493077700000000  0.8125537000000000  0.5713094500000000   0.1506922300000000  0.3125537000000000  0.9286905500000000   0.1506922300000000  0.1874463000000000  0.4286905500000000   0.8493077700000000  0.6874463000000000  0.0713094500000000   0.6245311200000000  0.3804779900000000  0.4720477800000000   0.3754688800000000  0.8804779900000000  0.0279522200000000   0.3754688800000000  0.6195220100000001  0.5279522200000000   0.6245311200000000  0.1195220100000000  0.9720477800000000   0.9404986700000000  0.0631045500000000  0.8376055900000000   0.0595013300000000  0.5631045500000000  0.6623944100000000   0.0595013300000000  0.9368954500000000  0.1623944100000000   0.9404986700000000  0.4368954500000000  0.3376055900000000   0.8340726100000000  0.6012120200000000  0.3719489000000000   0.1659273900000000  0.1012120200000000  0.1280511000000000   0.1659273900000000  0.3987879800000000  0.6280511000000000   0.8340726100000000  0.8987879800000000  0.8719489000000000   0.6716842599999999  0.3149405600000000  0.1966153700000000   0.3283157400000000  0.8149405600000000  0.3033846300000000   0.3283157400000000  0.6850594400000001  0.8033846300000000   0.6716842599999999  0.1850594400000000  0.6966153700000000   0.1281929400000000  0.4524919400000000  0.2350151600000000   0.8718070600000000  0.9524919400000000  0.2649848400000000   0.8718070600000000  0.5475080600000000  0.7649848400000000   0.1281929400000000  0.0475080600000000  0.7350151600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     2 0.000 0.000 0.000