# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe8a9925-ffc1-46f7-b5fb-278247131c83/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 La2Pd2O5 / P4_2/m (84) / materials id 560340](https://mdr.nims.go.jp/datasets/df4b4388-2178-4f92-9970-d74d9bb1ceaa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 La Pd O   1.0     6.6497898500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6497898500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5764598599999999 La Pd O   4   4  10Direct   0.1074924200000000  0.7365799900000001  0.5000000000000000   0.7365799900000001  0.8925075800000000  0.0000000000000000   0.8925075800000000  0.2634200100000000  0.5000000000000000   0.2634200100000000  0.1074924200000000  0.0000000000000000   0.3105914800000000  0.5951232000000000  0.0000000000000000   0.4048768000000000  0.3105914800000000  0.5000000000000000   0.6894085200000000  0.4048768000000000  0.0000000000000000   0.5951232000000000  0.6894085200000000  0.5000000000000000   0.7999181300000000  0.5938541900000001  0.2575924900000000   0.4061458100000000  0.7999181300000000  0.7575924900000000   0.2000818700000000  0.4061458100000000  0.7424075100000000   0.2000818700000000  0.4061458100000000  0.2575924900000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5938541900000001  0.2000818700000000  0.7575924900000000   0.5938541900000001  0.2000818700000000  0.2424075100000000   0.7999181300000000  0.5938541900000001  0.7424075100000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.4061458100000000  0.7999181300000000  0.2424075100000000vasp-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     4 0.000 0.000 0.000