# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cad74e8a-55bd-47f5-8d76-213da3dac0ab/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 PdSeO3 / C2/m (12) / materials id 546684](https://mdr.nims.go.jp/datasets/0b007c81-7cae-4031-881d-40efa63016a6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 = 520.000000     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 = 520.000000     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 O Pd   1.0     7.0661831399999997    0.0000000000000000    0.0549108400000000     0.0000000000000000    6.9748153999999998    0.0000000000000000    -3.4110210799999998    0.0000000000000000    6.1121746200000002 Se O Pd   4  12   4Direct   0.8338982000000000  0.5000000000000000  0.1458996800000000   0.1661018000000000  0.5000000000000000  0.8541003200000000   0.3338982000000000  0.0000000000000000  0.1458996800000000   0.6661018000000001  0.0000000000000000  0.8541003200000000   0.2610951800000000  0.3016227600000000  0.7853248600000000   0.2610951800000000  0.6983772400000000  0.7853248600000000   0.8881501000000001  0.5000000000000000  0.6341021200000000   0.7389048200000000  0.6983772400000000  0.2146751400000000   0.1118499000000000  0.5000000000000000  0.3658978800000000   0.7389048200000000  0.3016227600000000  0.2146751400000000   0.7610951800000000  0.8016227600000000  0.7853248600000000   0.7610951800000000  0.1983772400000000  0.7853248600000000   0.3881501000000000  0.0000000000000000  0.6341021200000000   0.2389048200000000  0.1983772400000000  0.2146751400000000   0.6118498999999999  0.0000000000000000  0.3658978800000000   0.2389048200000000  0.8016227600000000  0.2146751400000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3 0.000 0.000 0.000