# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/65d775b2-21a7-458e-b711-179c44d8b4dc/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 Rb2PdSe16 / P-4b2 (117) / materials id 31292](https://mdr.nims.go.jp/datasets/fd9487e0-aecf-4aa0-b77d-265cbcf01250)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   4</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 Se Rb Pd   1.0    12.5294843799999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.5294843799999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7279220000000004 Se Rb Pd  32   4   2Direct   0.4201621100000000  0.1969582000000000  0.5910467400000000   0.5798378900000001  0.8030418000000000  0.5910467400000000   0.1969582000000000  0.5798378900000001  0.4089532600000000   0.8030418000000000  0.4201621100000000  0.4089532600000000   0.9201621100000000  0.3030418000000000  0.5910467400000000   0.3030418000000000  0.0798378900000000  0.4089532600000000   0.9765269400000000  0.8080805000000000  0.9776035000000000   0.8080805000000000  0.0234730600000000  0.0223965000000000   0.1919195000000000  0.9765269400000000  0.0223965000000000   0.0234730600000000  0.1919195000000000  0.9776035000000000   0.6919195000000000  0.5234730599999999  0.0223965000000000   0.3080805000000000  0.4765269400000000  0.0223965000000000   0.4765269400000000  0.6919195000000000  0.9776035000000000   0.5234730599999999  0.3080805000000000  0.9776035000000000   0.2056051300000000  0.7945244300000001  0.1344050400000000   0.7945244300000001  0.7943948700000000  0.8655949600000000   0.2054755700000000  0.2056051300000000  0.8655949600000000   0.7943948700000000  0.2054755700000000  0.1344050400000000   0.7054755699999999  0.2943948700000000  0.8655949600000000   0.2945244300000000  0.7056051300000000  0.8655949600000000   0.7056051300000000  0.7054755699999999  0.1344050400000000   0.2943948700000000  0.2945244300000000  0.1344050400000000   0.3036074900000000  0.9173580700000000  0.5982666100000000   0.9173580700000000  0.6963925100000000  0.4017333900000000   0.0826419300000000  0.3036074900000000  0.4017333900000000   0.6963925100000000  0.0826419300000000  0.5982666100000000   0.5826419300000000  0.1963925100000000  0.4017333900000000   0.4173580700000000  0.8036074900000000  0.4017333900000000   0.8036074900000000  0.5826419300000000  0.5982666100000000   0.1963925100000000  0.4173580700000000  0.5982666100000000   0.0798378900000000  0.6969582000000001  0.5910467400000000   0.6969582000000001  0.9201621100000000  0.4089532600000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  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     3 0.000 0.000 0.000