# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4226a2a2-92d5-45c3-bb56-712abc5a6cfe/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 Rb2Pd3Se4 / Fddd (70) / materials id 14340](https://mdr.nims.go.jp/datasets/f7e1360d-6650-48f8-908e-8633bc54194b)

## 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>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 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 Se Rb Pd   1.0     6.3452478399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0630852300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   26.7766332100000000 Se Rb Pd  32  16  24Direct   0.5029178700000000  0.1661176000000000  0.4392753800000000   0.7529178700000000  0.4161176000000000  0.8107246200000000   0.2529178700000000  0.5838824000000000  0.6892753800000000   0.7470821300000000  0.4161176000000000  0.6892753800000000   0.0029178700000000  0.3338824000000000  0.5607246200000000   0.4970821300000000  0.1661176000000000  0.5607246200000000   0.9970821300000000  0.3338824000000000  0.4392753800000000   0.2470821300000000  0.5838824000000000  0.8107246200000000   0.5029178700000000  0.6661176000000000  0.9392753800000000   0.7529178700000000  0.9161176000000000  0.3107246200000000   0.2529178700000000  0.0838824000000000  0.1892753800000000   0.7470821300000000  0.9161176000000000  0.1892753800000000   0.0029178700000000  0.8338824000000000  0.0607246200000000   0.4970821300000000  0.6661176000000000  0.0607246200000000   0.9970821300000000  0.8338824000000000  0.9392753800000000   0.2470821300000000  0.0838824000000000  0.3107246200000000   0.0029178700000000  0.1661176000000000  0.9392753800000000   0.2529178700000000  0.4161176000000000  0.3107246200000000   0.7529178700000000  0.5838824000000000  0.1892753800000000   0.2470821300000000  0.4161176000000000  0.1892753800000000   0.5029178700000000  0.3338824000000000  0.0607246200000000   0.9970821300000000  0.1661176000000000  0.0607246200000000   0.4970821300000000  0.3338824000000000  0.9392753800000000   0.7470821300000000  0.5838824000000000  0.3107246200000000   0.0029178700000000  0.6661176000000000  0.4392753800000000   0.2529178700000000  0.9161176000000000  0.8107246200000000   0.7529178700000000  0.0838824000000000  0.6892753800000000   0.2470821300000000  0.9161176000000000  0.6892753800000000   0.5029178700000000  0.8338824000000000  0.5607246200000000   0.9970821300000000  0.6661176000000000  0.5607246200000000   0.4970821300000000  0.8338824000000000  0.4392753800000000   0.7470821300000000  0.0838824000000000  0.8107246200000000   0.5000000000000000  0.5000000000000000  0.4256758200000000   0.2500000000000000  0.2500000000000000  0.6756758199999999   0.2500000000000000  0.2500000000000000  0.8243241800000000   0.5000000000000000  0.5000000000000000  0.5743241800000001   0.5000000000000000  0.0000000000000000  0.9256758200000000   0.2500000000000000  0.7500000000000000  0.1756758200000000   0.2500000000000000  0.7500000000000000  0.3243241800000000   0.5000000000000000  0.0000000000000000  0.0743241800000000   0.0000000000000000  0.5000000000000000  0.9256758200000000   0.7500000000000000  0.2500000000000000  0.1756758200000000   0.7500000000000000  0.2500000000000000  0.3243241800000000   0.0000000000000000  0.5000000000000000  0.0743241800000000   0.0000000000000000  0.0000000000000000  0.4256758200000000   0.7500000000000000  0.7500000000000000  0.6756758199999999   0.7500000000000000  0.7500000000000000  0.8243241800000000   0.0000000000000000  0.0000000000000000  0.5743241800000001   0.0000000000000000  0.5000000000000000  0.7494994400000000   0.2500000000000000  0.2500000000000000  0.4994994400000000   0.7500000000000000  0.2500000000000000  0.5005005600000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7505005600000000   0.0000000000000000  0.0000000000000000  0.2494994400000000   0.2500000000000000  0.7500000000000000  0.9994994400000000   0.7500000000000000  0.7500000000000000  0.0005005600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2505005600000000   0.5000000000000000  0.5000000000000000  0.2494994400000000   0.7500000000000000  0.2500000000000000  0.9994994400000000   0.2500000000000000  0.2500000000000000  0.0005005600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2505005600000000   0.5000000000000000  0.0000000000000000  0.7494994400000000   0.7500000000000000  0.7500000000000000  0.4994994400000000   0.2500000000000000  0.7500000000000000  0.5005005600000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7505005600000000vasp-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