# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d2b71b8-8d4b-47cf-91fc-db82f4cef72f/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 K3H3Pd / P4_2/mnm (136) / materials id 707337](https://mdr.nims.go.jp/datasets/c27d49d2-009f-41e1-8ef1-d4aa837816b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</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 H Pd   1.0    10.6219506300000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6219506300000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1167180000000005 K H Pd  24  24   8Direct   0.2070573700000000  0.7929426300000000  0.5000000000000000   0.7929426300000000  0.2070573700000000  0.5000000000000000   0.2929426300000000  0.2929426300000000  0.0000000000000000   0.7070573700000000  0.7070573700000000  0.0000000000000000   0.7929931600000000  0.7929931600000000  0.5000000000000000   0.2070068400000000  0.2070068400000000  0.5000000000000000   0.7070068400000000  0.2929931600000000  0.0000000000000000   0.2929931600000000  0.7070068400000000  0.0000000000000000   0.2491745500000000  0.5040723499999999  0.2888096200000000   0.7508254500000000  0.4959276500000000  0.2888096200000000   0.2508254500000000  0.0040723500000000  0.7888096200000000   0.7491745500000000  0.9959276500000001  0.7888096200000000   0.7508254500000000  0.4959276500000000  0.7111903800000000   0.2491745500000000  0.5040723499999999  0.7111903800000000   0.7491745500000000  0.9959276500000001  0.2111903800000000   0.2508254500000000  0.0040723500000000  0.2111903800000000   0.5040723499999999  0.2491745500000000  0.2888096200000000   0.4959276500000000  0.7508254500000000  0.2888096200000000   0.0040723500000000  0.2508254500000000  0.7888096200000000   0.9959276500000001  0.7491745500000000  0.7888096200000000   0.4959276500000000  0.7508254500000000  0.7111903800000000   0.5040723499999999  0.2491745500000000  0.7111903800000000   0.9959276500000001  0.7491745500000000  0.2111903800000000   0.0040723500000000  0.2508254500000000  0.2111903800000000   0.2449025500000000  0.7550974500000001  0.2453399200000000   0.7550974500000001  0.2449025500000000  0.2453399200000000   0.2550974500000000  0.2550974500000000  0.7453399199999999   0.7449025499999999  0.7449025499999999  0.7453399199999999   0.7550974500000001  0.2449025500000000  0.7546600800000001   0.2449025500000000  0.7550974500000001  0.7546600800000001   0.7449025499999999  0.7449025499999999  0.2546600800000000   0.2550974500000000  0.2550974500000000  0.2546600800000000   0.3886803100000000  0.6113196900000000  0.5000000000000000   0.6113196900000000  0.3886803100000000  0.5000000000000000   0.1113196900000000  0.1113196900000000  0.0000000000000000   0.8886803100000000  0.8886803100000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.1658784300000000   0.0000000000000000  0.0000000000000000  0.6658784300000000   0.5000000000000000  0.5000000000000000  0.8341215700000000   0.0000000000000000  0.0000000000000000  0.3341215700000000   0.0006181100000000  0.3434133600000000  0.5000000000000000   0.9993818900000000  0.6565866400000000  0.5000000000000000   0.4993818900000000  0.8434133600000000  0.0000000000000000   0.5006181100000000  0.1565866400000000  0.0000000000000000   0.3434133600000000  0.0006181100000000  0.5000000000000000   0.6565866400000000  0.9993818900000000  0.5000000000000000   0.8434133600000000  0.4993818900000000  0.0000000000000000   0.1565866400000000  0.5006181100000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-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     2     2     2 0.000 0.000 0.000