# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ff243573-51b5-4b1b-8858-41f552c0a624/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 Rb3SbSe3 / P2_13 (198) / materials id 17912](https://mdr.nims.go.jp/datasets/279865bd-04c5-48e2-9457-ebaf5ec021ee)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  12</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>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 275.021500     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Se Rb Sb   1.0    10.1496863299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1496863299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1496863299999998 Se Rb Sb  12  12   4Direct   0.2136927900000000  0.6019451200000000  0.4955983300000000   0.4955983300000000  0.2136927900000000  0.6019451200000000   0.6019451200000000  0.4955983300000000  0.2136927900000000   0.8980548800000000  0.5044016700000000  0.7136927900000001   0.9955983300000000  0.2863072100000000  0.3980548800000000   0.3980548800000000  0.9955983300000000  0.2863072100000000   0.0044016700000000  0.7863072100000000  0.1019451200000000   0.5044016700000000  0.7136927900000001  0.8980548800000000   0.1019451200000000  0.0044016700000000  0.7863072100000000   0.7136927900000001  0.8980548800000000  0.5044016700000000   0.7863072100000000  0.1019451200000000  0.0044016700000000   0.2863072100000000  0.3980548800000000  0.9955983300000000   0.3177241800000000  0.3177241800000000  0.3177241800000000   0.1822758200000000  0.6822758200000000  0.8177241800000000   0.8177241800000000  0.1822758200000000  0.6822758200000000   0.6822758200000000  0.8177241800000000  0.1822758200000000   0.5756008100000001  0.5756008100000001  0.5756008100000001   0.9243991900000000  0.4243991900000000  0.0756008100000000   0.0756008100000000  0.9243991900000000  0.4243991900000000   0.4243991900000000  0.0756008100000000  0.9243991900000000   0.8124332400000001  0.8124332400000001  0.8124332400000001   0.6875667599999999  0.1875667600000000  0.3124332400000000   0.3124332400000000  0.6875667599999999  0.1875667600000000   0.1875667600000000  0.3124332400000000  0.6875667599999999   0.0283976600000000  0.0283976600000000  0.0283976600000000   0.4716023400000000  0.9716023400000000  0.5283976600000000   0.5283976600000000  0.4716023400000000  0.9716023400000000   0.9716023400000000  0.5283976600000000  0.4716023400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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