# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8ad458af-0efc-4b9d-892b-231bc82af5bc/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 K2Ni3S4 / Fddd (70) / materials id 17228](https://mdr.nims.go.jp/datasets/13c54044-18ee-4da6-b2e7-9b92c6f3f65c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  48</c><c>Ni</c><c>     58.69000000</c><c>     16.00000000</c><c>  PAW_PBE Ni_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 478.381800     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 Ni   1.0     5.6787248400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9300407100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.6867788799999985 S K Ni  32  16  24Direct   0.5041158700000000  0.6662706800000000  0.4442908400000000   0.0041158700000000  0.8337293200000000  0.5557091599999999   0.4958841300000000  0.6662706800000000  0.5557091599999999   0.9958841300000000  0.8337293200000000  0.4442908400000000   0.7458841300000000  0.5837293200000000  0.8057091600000000   0.2458841300000000  0.4162706800000000  0.6942908400000001   0.2541158700000000  0.4162706800000000  0.8057091600000000   0.7541158700000000  0.5837293200000000  0.6942908400000001   0.5041158700000000  0.1662706800000000  0.9442908400000000   0.0041158700000000  0.3337293200000000  0.0557091600000000   0.4958841300000000  0.1662706800000000  0.0557091600000000   0.9958841300000000  0.3337293200000000  0.9442908400000000   0.7458841300000000  0.0837293200000000  0.3057091600000000   0.2458841300000000  0.9162706800000000  0.1942908400000000   0.2541158700000000  0.9162706800000000  0.3057091600000000   0.7541158700000000  0.0837293200000000  0.1942908400000000   0.0041158700000000  0.6662706800000000  0.9442908400000000   0.5041158700000000  0.8337293200000000  0.0557091600000000   0.9958841300000000  0.6662706800000000  0.0557091600000000   0.4958841300000000  0.8337293200000000  0.9442908400000000   0.2458841300000000  0.5837293200000000  0.3057091600000000   0.7458841300000000  0.4162706800000000  0.1942908400000000   0.7541158700000000  0.4162706800000000  0.3057091600000000   0.2541158700000000  0.5837293200000000  0.1942908400000000   0.0041158700000000  0.1662706800000000  0.4442908400000000   0.5041158700000000  0.3337293200000000  0.5557091599999999   0.9958841300000000  0.1662706800000000  0.5557091599999999   0.4958841300000000  0.3337293200000000  0.4442908400000000   0.2458841300000000  0.0837293200000000  0.8057091600000000   0.7458841300000000  0.9162706800000000  0.6942908400000001   0.7541158700000000  0.9162706800000000  0.8057091600000000   0.2541158700000000  0.0837293200000000  0.6942908400000001   0.0000000000000000  0.5000000000000000  0.4218365700000000   0.0000000000000000  0.5000000000000000  0.5781634300000000   0.2500000000000000  0.7500000000000000  0.8281634300000000   0.2500000000000000  0.7500000000000000  0.6718365700000000   0.0000000000000000  0.0000000000000000  0.9218365700000000   0.0000000000000000  0.0000000000000000  0.0781634300000000   0.2500000000000000  0.2500000000000000  0.3281634300000000   0.2500000000000000  0.2500000000000000  0.1718365700000000   0.5000000000000000  0.5000000000000000  0.9218365700000000   0.5000000000000000  0.5000000000000000  0.0781634300000000   0.7500000000000000  0.7500000000000000  0.3281634300000000   0.7500000000000000  0.7500000000000000  0.1718365700000000   0.5000000000000000  0.0000000000000000  0.4218365700000000   0.5000000000000000  0.0000000000000000  0.5781634300000000   0.7500000000000000  0.2500000000000000  0.8281634300000000   0.7500000000000000  0.2500000000000000  0.6718365700000000   0.7500000000000000  0.7500000000000000  0.5007306400000000   0.2500000000000000  0.7500000000000000  0.4992693600000000   0.5000000000000000  0.5000000000000000  0.7492693600000000   0.0000000000000000  0.5000000000000000  0.7507306400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.0007306400000000   0.2500000000000000  0.2500000000000000  0.9992693600000000   0.5000000000000000  0.0000000000000000  0.2492693600000000   0.0000000000000000  0.0000000000000000  0.2507306400000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.0007306400000000   0.7500000000000000  0.7500000000000000  0.9992693600000000   0.0000000000000000  0.5000000000000000  0.2492693600000000   0.5000000000000000  0.5000000000000000  0.2507306400000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.5007306400000000   0.7500000000000000  0.2500000000000000  0.4992693600000000   0.0000000000000000  0.0000000000000000  0.7492693600000000   0.5000000000000000  0.0000000000000000  0.7507306400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 478.381800     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     1 0.000 0.000 0.000