# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/80964be9-0bab-4fb6-90e3-207273021244/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 RbCuPdSe5 / P2_1/m (11) / materials id 11115](https://mdr.nims.go.jp/datasets/7048f282-35a4-4784-ad04-b1c8c7270d64)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cu Se Rb Pd   1.0     6.2222850100000002    0.0000000000000000    0.0079373800000000     0.0000000000000000    7.2830457400000004    0.0000000000000000    -2.0347171099999999    0.0000000000000000    8.7676349400000007 Cu Se Rb Pd   2  10   2   2Direct   0.1158160000000000  0.2500000000000000  0.6112061100000000   0.8841840000000000  0.7500000000000000  0.3887938900000000   0.0379993500000000  0.7500000000000000  0.6525020300000000   0.6827086099999999  0.0095480400000000  0.2842832700000000   0.7301813200000000  0.2500000000000000  0.6332185800000000   0.2698186800000000  0.7500000000000000  0.3667814200000000   0.6827086099999999  0.4904519600000000  0.2842832700000000   0.3073606000000000  0.7500000000000000  0.1102958800000000   0.6926394000000000  0.2500000000000000  0.8897041200000000   0.9620006500000000  0.2500000000000000  0.3474979700000000   0.3172913900000000  0.9904519600000000  0.7157167300000000   0.3172913900000000  0.5095480400000000  0.7157167300000000   0.2468467400000000  0.2500000000000000  0.0506508100000000   0.7531532599999999  0.7500000000000000  0.9493491900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-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     3     3     2 0.000 0.000 0.000