# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/875fa12b-04a4-4967-bd1f-64279cbb9afd/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 KGaS2 / C2/c (15) / materials id 17650](https://mdr.nims.go.jp/datasets/86f67551-d0ae-446d-9e66-3d333e6a6655)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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/POSCAR-unitcell S K Ga   1.0    10.3880602799999995    0.0000000000000000   -0.0006471800000000     0.0000000000000000   10.3880381800000006    0.0000000000000000    -2.6009150700000001    0.0000000000000000   14.6092176299999998 S K Ga  32  16  16Direct   0.2428361600000000  0.8123519100000001  0.7496498600000000   0.2428361600000000  0.1876480900000000  0.2496498600000000   0.4550436200000000  0.8126639600000000  0.5688075800000000   0.4550436200000000  0.1873360400000000  0.0688075800000000   0.2571638400000000  0.3123519100000000  0.7503501400000000   0.2571638400000000  0.6876480899999999  0.2503501400000000   0.2055569200000000  0.9372119200000000  0.0715284800000000   0.2055569200000000  0.0627880800000000  0.5715284800000000   0.5000000000000000  0.9304589500000000  0.2500000000000000   0.5000000000000000  0.0695410500000000  0.7500000000000000   0.5449563800000000  0.8126639600000000  0.9311924200000000   0.0000000000000000  0.0553745900000000  0.7500000000000000   0.7944430800000000  0.9372119200000000  0.4284715200000000   0.7944430800000000  0.0627880800000000  0.9284715200000000   0.0000000000000000  0.9446254100000000  0.2500000000000000   0.5449563800000000  0.1873360400000000  0.4311924200000000   0.7428361600000000  0.3123519100000000  0.7496498600000000   0.7428361600000000  0.6876480899999999  0.2496498600000000   0.9550436200000000  0.3126639600000000  0.5688075800000000   0.9550436200000000  0.6873360399999999  0.0688075800000000   0.7571638400000000  0.8123519100000001  0.7503501400000000   0.7571638400000000  0.1876480900000000  0.2503501400000000   0.7055569200000000  0.4372119200000000  0.0715284800000000   0.7055569200000000  0.5627880800000000  0.5715284800000000   0.0000000000000000  0.4304589500000000  0.2500000000000000   0.0000000000000000  0.5695410500000000  0.7500000000000000   0.0449563800000000  0.3126639600000000  0.9311924200000000   0.5000000000000000  0.5553745900000000  0.7500000000000000   0.2944430800000000  0.4372119200000000  0.4284715200000000   0.2944430800000000  0.5627880800000000  0.9284715200000000   0.5000000000000000  0.4446254100000000  0.2500000000000000   0.0449563800000000  0.6873360399999999  0.4311924200000000   0.7151351800000000  0.0619291800000000  0.6107697400000001   0.2848648200000000  0.0619291800000000  0.8892302599999999   0.4640335900000000  0.3125525600000000  0.6086078500000001   0.4640335900000000  0.6874474400000000  0.1086078500000000   0.5359664100000000  0.3125525600000000  0.8913921499999999   0.5359664100000000  0.6874474400000000  0.3913921500000000   0.7151351800000000  0.9380708200000000  0.1107697400000000   0.2848648200000000  0.9380708200000000  0.3892302600000000   0.2151351800000000  0.5619291799999999  0.6107697400000001   0.7848648200000000  0.5619291799999999  0.8892302599999999   0.9640335900000000  0.8125525600000000  0.6086078500000001   0.9640335900000000  0.1874474400000000  0.1086078500000000   0.0359664100000000  0.8125525600000000  0.8913921499999999   0.0359664100000000  0.1874474400000000  0.3913921500000000   0.2151351800000000  0.4380708200000000  0.1107697400000000   0.7848648200000000  0.4380708200000000  0.3892302600000000   0.1022520000000000  0.1888416000000000  0.6640047900000000   0.1022520000000000  0.8111584000000001  0.1640047900000000   0.3548673000000000  0.0638257500000000  0.1637733100000000   0.3548673000000000  0.9361742500000000  0.6637733100000001   0.6451327000000000  0.9361742500000000  0.8362266899999999   0.6451327000000000  0.0638257500000000  0.3362266900000000   0.3977480000000000  0.3111584000000000  0.3359952100000000   0.3977480000000000  0.6888415999999999  0.8359952100000000   0.6022520000000000  0.6888415999999999  0.6640047900000000   0.6022520000000000  0.3111584000000000  0.1640047900000000   0.8548673000000000  0.5638257500000000  0.1637733100000000   0.8548673000000000  0.4361742500000000  0.6637733100000001   0.1451327000000000  0.4361742500000000  0.8362266899999999   0.1451327000000000  0.5638257500000000  0.3362266900000000   0.8977480000000000  0.8111584000000001  0.3359952100000000   0.8977480000000000  0.1888416000000000  0.8359952100000000vasp-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     2     2     1 0.000 0.000 0.000