# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/23ffae60-8a36-49a5-ac0b-498243af007c/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 BaNd2PtO5 / P4/mbm (127) / materials id 556525](https://mdr.nims.go.jp/datasets/dbd0ffb5-ac96-406e-89cf-0aaa12e49249)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </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 Ba Nd Pt O   1.0     6.7314594799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7314594799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9037217699999998 Ba Nd Pt O   2   4   2  10Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1733411800000000  0.6733411800000000  0.5000000000000000   0.6733411800000000  0.8266588200000000  0.5000000000000000   0.3266588200000000  0.1733411800000000  0.5000000000000000   0.8266588200000000  0.3266588200000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1398706800000000  0.3601293200000000  0.2529451300000000   0.8601293200000000  0.6398706800000000  0.2529451300000000   0.6398706800000000  0.1398706800000000  0.7470548699999999   0.3601293200000000  0.8601293200000000  0.2529451300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8601293200000000  0.6398706800000000  0.7470548699999999   0.1398706800000000  0.3601293200000000  0.7470548699999999   0.3601293200000000  0.8601293200000000  0.7470548699999999   0.6398706800000000  0.1398706800000000  0.2529451300000000vasp-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