# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0cb80ccc-e3d1-449f-a451-7b3aa9e8f24f/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 Sr4PdO6 / R-3c (167) / materials id 29775](https://mdr.nims.go.jp/datasets/493ed764-70ea-427c-8819-23149e6341f1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   6</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  36</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/POSCAR-unitcell Sr Pd O   1.0     9.6702063900000006    0.0000000000000000    0.0000000000000000    -4.8351031999999998    8.3746443999999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8477309000000002 Sr Pd O  24   6  36Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.2975582000000000  0.9642248700000000  0.5833333300000000   0.0357751300000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.7024418000000000  0.5833333300000000   0.7024418000000000  0.0357751300000000  0.4166666700000000   0.9642248700000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.2975582000000000  0.4166666700000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.9642248700000000  0.2975582000000000  0.9166666700000000   0.7024418000000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.0357751300000000  0.9166666700000000   0.3691084600000000  0.3691084600000000  0.7500000000000000   0.6308915399999999  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.6308915399999999  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.6308915399999999  0.6308915399999999  0.2500000000000000   0.3691084600000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.3691084600000000  0.2500000000000000   0.0357751300000000  0.7024418000000000  0.0833333300000000   0.2975582000000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.9642248700000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.5082749799999999  0.1483443300000000  0.4329060600000000   0.8516556700000000  0.3599306500000000  0.4329060600000000   0.6400693500000000  0.4917250200000000  0.4329060600000000   0.8150109900000000  0.8416083100000000  0.4004272800000000   0.1583916900000000  0.9734026800000000  0.4004272800000000   0.0265973200000000  0.1849890100000000  0.4004272800000000   0.4917250200000000  0.8516556700000000  0.5670939400000000   0.1483443300000000  0.6400693500000000  0.5670939400000000   0.3599306500000000  0.5082749799999999  0.5670939400000000   0.1849890100000000  0.1583916900000000  0.5995727200000001   0.8416083100000000  0.0265973200000000  0.5995727200000001   0.9734026800000000  0.8150109900000000  0.5995727200000001   0.1749416400000000  0.4816776600000000  0.7662393900000000   0.5183223400000000  0.6932639800000000  0.7662393900000000   0.3067360200000000  0.8250583600000000  0.7662393900000000   0.4816776600000000  0.1749416400000000  0.7337606100000000   0.8250583600000000  0.3067360200000000  0.7337606100000000   0.6932639800000000  0.5183223400000000  0.7337606100000000   0.1583916900000000  0.1849890100000000  0.9004272799999999   0.8150109900000000  0.9734026800000000  0.9004272799999999   0.0265973200000000  0.8416083100000000  0.9004272799999999   0.8516556700000000  0.4917250200000000  0.9329060600000000   0.5082749799999999  0.3599306500000000  0.9329060600000000   0.6400693500000000  0.1483443300000000  0.9329060600000000   0.8416083100000000  0.8150109900000000  0.0995727200000000   0.1849890100000000  0.0265973200000000  0.0995727200000000   0.9734026800000000  0.1583916900000000  0.0995727200000000   0.1483443300000000  0.5082749799999999  0.0670939400000000   0.4917250200000000  0.6400693500000000  0.0670939400000000   0.3599306500000000  0.8516556700000000  0.0670939400000000   0.8250583600000000  0.5183223400000000  0.2337606100000000   0.4816776600000000  0.3067360200000000  0.2337606100000000   0.6932639800000000  0.1749416400000000  0.2337606100000000   0.5183223400000000  0.8250583600000000  0.2662393900000000   0.1749416400000000  0.6932639800000000  0.2662393900000000   0.3067360200000000  0.4816776600000000  0.2662393900000000vasp-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     2     2     2 0.000 0.000 0.000