# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dca3a024-d5f4-4db9-b978-c6d881017aab/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 K2VCuS4 / Fddd (70) / materials id 15147](https://mdr.nims.go.jp/datasets/8fb62666-e331-4e9c-9326-9d6e37284282)

## 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>  16</c><c>V </c><c>     50.94100000</c><c>     11.00000000</c><c>  PAW_PBE V_pv 07Sep2000                </c></rc>    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 V Cu   1.0     5.3451576699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.7794422099999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.4428373699999995 S K V Cu  32  16   8   8Direct   0.4837097000000000  0.3484069800000000  0.8053273700000000   0.2662903000000000  0.4015930200000000  0.4446726300000000   0.7337097000000000  0.5984069800000000  0.4446726300000000   0.7337097000000000  0.4015930200000000  0.5553273700000000   0.4837097000000000  0.1515930200000000  0.6946726300000000   0.0162903000000000  0.3484069800000000  0.6946726300000000   0.0162903000000000  0.1515930200000000  0.8053273700000000   0.2662903000000000  0.5984069800000000  0.5553273700000000   0.4837097000000000  0.8484069800000000  0.3053273700000000   0.2662903000000000  0.9015930200000000  0.9446726300000000   0.7337097000000000  0.0984069800000000  0.9446726300000000   0.7337097000000000  0.9015930200000000  0.0553273700000000   0.4837097000000000  0.6515930200000000  0.1946726300000000   0.0162903000000000  0.8484069800000000  0.1946726300000000   0.0162903000000000  0.6515930200000000  0.3053273700000000   0.2662903000000000  0.0984069800000000  0.0553273700000000   0.9837097000000000  0.3484069800000000  0.3053273700000000   0.7662903000000000  0.4015930200000000  0.9446726300000000   0.2337097000000000  0.5984069800000000  0.9446726300000000   0.2337097000000000  0.4015930200000000  0.0553273700000000   0.9837097000000000  0.1515930200000000  0.1946726300000000   0.5162903000000000  0.3484069800000000  0.1946726300000000   0.5162903000000000  0.1515930200000000  0.3053273700000000   0.7662903000000000  0.5984069800000000  0.0553273700000000   0.9837097000000000  0.8484069800000000  0.8053273700000000   0.7662903000000000  0.9015930200000000  0.4446726300000000   0.2337097000000000  0.0984069800000000  0.4446726300000000   0.2337097000000000  0.9015930200000000  0.5553273700000000   0.9837097000000000  0.6515930200000000  0.6946726300000000   0.5162903000000000  0.8484069800000000  0.6946726300000000   0.5162903000000000  0.6515930200000000  0.8053273700000000   0.7662903000000000  0.0984069800000000  0.5553273700000000   0.0000000000000000  0.5000000000000000  0.8208476400000000   0.2500000000000000  0.2500000000000000  0.5708476400000000   0.5000000000000000  0.5000000000000000  0.6791523600000000   0.7500000000000000  0.2500000000000000  0.4291523600000000   0.0000000000000000  0.0000000000000000  0.3208476400000000   0.2500000000000000  0.7500000000000000  0.0708476400000000   0.5000000000000000  0.0000000000000000  0.1791523600000000   0.7500000000000000  0.7500000000000000  0.9291523600000000   0.5000000000000000  0.5000000000000000  0.3208476400000000   0.7500000000000000  0.2500000000000000  0.0708476400000000   0.0000000000000000  0.5000000000000000  0.1791523600000000   0.2500000000000000  0.2500000000000000  0.9291523600000000   0.5000000000000000  0.0000000000000000  0.8208476400000000   0.7500000000000000  0.7500000000000000  0.5708476400000000   0.0000000000000000  0.0000000000000000  0.6791523600000000   0.2500000000000000  0.7500000000000000  0.4291523600000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     4     2     1 0.000 0.000 0.000