# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df3fd9d2-2c46-4514-8f14-7ca3cf22e16f/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 K2Pd3Se4 / Fddd (70) / materials id 14339](https://mdr.nims.go.jp/datasets/8ec35607-59c6-470c-a5d8-ece141486362)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 326.202500     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 K Se Pd   1.0     6.3018150600000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9220471099999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.7963061499999995 K Se Pd  16  32  24Direct   0.2500000000000000  0.2500000000000000  0.6770935000000000   0.2500000000000000  0.2500000000000000  0.8229065000000000   0.5000000000000000  0.5000000000000000  0.5729065000000000   0.5000000000000000  0.5000000000000000  0.4270935000000000   0.2500000000000000  0.7500000000000000  0.1770935000000000   0.2500000000000000  0.7500000000000000  0.3229065000000000   0.5000000000000000  0.0000000000000000  0.0729065000000000   0.5000000000000000  0.0000000000000000  0.9270935000000000   0.7500000000000000  0.2500000000000000  0.1770935000000000   0.7500000000000000  0.2500000000000000  0.3229065000000000   0.0000000000000000  0.5000000000000000  0.0729065000000000   0.0000000000000000  0.5000000000000000  0.9270935000000000   0.7500000000000000  0.7500000000000000  0.6770935000000000   0.7500000000000000  0.7500000000000000  0.8229065000000000   0.0000000000000000  0.0000000000000000  0.5729065000000000   0.0000000000000000  0.0000000000000000  0.4270935000000000   0.0051293700000000  0.3333960300000000  0.5637512000000000   0.4948706300000000  0.1666039700000000  0.5637512000000000   0.9948706300000000  0.3333960300000000  0.4362488000000000   0.2448706300000000  0.5833960300000001  0.8137512000000000   0.7448706300000000  0.4166039700000000  0.6862488000000000   0.5051293700000000  0.1666039700000000  0.4362488000000000   0.7551293700000000  0.4166039700000000  0.8137512000000000   0.2551293700000000  0.5833960300000001  0.6862488000000000   0.0051293700000000  0.8333960300000001  0.0637512000000000   0.4948706300000000  0.6666039699999999  0.0637512000000000   0.9948706300000000  0.8333960300000001  0.9362488000000000   0.2448706300000000  0.0833960300000000  0.3137512000000000   0.7448706300000000  0.9166039700000000  0.1862488000000000   0.5051293700000000  0.6666039699999999  0.9362488000000000   0.7551293700000000  0.9166039700000000  0.3137512000000000   0.2551293700000000  0.0833960300000000  0.1862488000000000   0.5051293700000000  0.3333960300000000  0.0637512000000000   0.9948706300000000  0.1666039700000000  0.0637512000000000   0.4948706300000000  0.3333960300000000  0.9362488000000000   0.7448706300000000  0.5833960300000001  0.3137512000000000   0.2448706300000000  0.4166039700000000  0.1862488000000000   0.0051293700000000  0.1666039700000000  0.9362488000000000   0.2551293700000000  0.4166039700000000  0.3137512000000000   0.7551293700000000  0.5833960300000001  0.1862488000000000   0.5051293700000000  0.8333960300000001  0.5637512000000000   0.9948706300000000  0.6666039699999999  0.5637512000000000   0.4948706300000000  0.8333960300000001  0.4362488000000000   0.7448706300000000  0.0833960300000000  0.8137512000000000   0.2448706300000000  0.9166039700000000  0.6862488000000000   0.0051293700000000  0.6666039699999999  0.4362488000000000   0.2551293700000000  0.9166039700000000  0.8137512000000000   0.7551293700000000  0.0833960300000000  0.6862488000000000   0.0000000000000000  0.5000000000000000  0.7490932400000000   0.2500000000000000  0.2500000000000000  0.4990932400000000   0.7500000000000000  0.2500000000000000  0.5009067600000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7509067600000000   0.0000000000000000  0.0000000000000000  0.2490932400000000   0.2500000000000000  0.7500000000000000  0.9990932400000000   0.7500000000000000  0.7500000000000000  0.0009067600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2509067600000000   0.5000000000000000  0.5000000000000000  0.2490932400000000   0.7500000000000000  0.2500000000000000  0.9990932400000000   0.2500000000000000  0.2500000000000000  0.0009067600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2509067600000000   0.5000000000000000  0.0000000000000000  0.7490932400000000   0.7500000000000000  0.7500000000000000  0.4990932400000000   0.2500000000000000  0.7500000000000000  0.5009067600000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7509067600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 326.202500     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