# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3714c006-fd88-46fc-a5ac-ee5098f4ce88/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 B2PdO4 / I-42d (122) / materials id 540900](https://mdr.nims.go.jp/datasets/a9d329e2-ce6b-463c-a450-32809bf6177b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </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>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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 Pd O B   1.0    11.6715868399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.6715868399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6971340300000000 Pd O B  12  48  24Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.5806213700000000  0.3750000000000000   0.9193786300000000  0.2500000000000000  0.1250000000000000   0.0806213700000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.4193786300000000  0.3750000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.0806213700000000  0.8750000000000000   0.4193786300000000  0.7500000000000000  0.6250000000000000   0.5806213700000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.9193786300000000  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0.6876392300000000  0.5736171000000000  0.7067240299999999   0.9263829000000000  0.1876392300000000  0.7932759700000001   0.0736171000000000  0.8123607700000000  0.7932759700000001   0.3123607700000000  0.4263829000000000  0.7067240299999999   0.1876392300000000  0.4263829000000000  0.0432759700000000   0.8123607700000000  0.5736171000000000  0.0432759700000000   0.0736171000000000  0.6876392300000000  0.4567240300000000   0.9263829000000000  0.3123607700000000  0.4567240300000000   0.5698698000000000  0.6614512800000000  0.0030889400000000   0.8385487200000000  0.0698698000000000  0.4969110600000000   0.1614512800000000  0.9301302000000000  0.4969110600000000   0.4301302000000000  0.3385487200000000  0.0030889400000000   0.5698698000000000  0.8385487200000000  0.2469110600000000   0.4301302000000000  0.1614512800000000  0.2469110600000000   0.6614512800000000  0.0698698000000000  0.2530889400000000   0.3385487200000000  0.9301302000000000  0.2530889400000000   0.2500000000000000  0.2493431300000000  0.3750000000000000   0.2506568700000000  0.7500000000000000  0.1250000000000000   0.7493431300000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.7506568700000000  0.3750000000000000   0.5882727200000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.0882727200000000  0.8750000000000000   0.2500000000000000  0.9117272800000000  0.8750000000000000   0.4117272800000000  0.2500000000000000  0.6250000000000000   0.1876392300000000  0.0736171000000000  0.2067240300000000   0.4263829000000000  0.6876392300000000  0.2932759700000000   0.5736171000000000  0.3123607700000000  0.2932759700000000   0.8123607700000000  0.9263829000000000  0.2067240300000000   0.6876392300000000  0.9263829000000000  0.5432759700000001   0.3123607700000000  0.0736171000000000  0.5432759700000001   0.5736171000000000  0.1876392300000000  0.9567240299999999   0.4263829000000000  0.8123607700000000  0.9567240299999999   0.1480541300000000  0.1844434600000000  0.3032937700000000   0.3155565400000000  0.6480541300000000  0.1967062300000000   0.6844434600000000  0.3519458700000000  0.1967062300000000   0.8519458700000000  0.8155565400000000  0.3032937700000000   0.1480541300000000  0.3155565400000000  0.9467062300000000   0.8519458700000000  0.6844434600000000  0.9467062300000000   0.1844434600000000  0.6480541300000000  0.5532937700000000   0.8155565400000000  0.3519458700000000  0.5532937700000000   0.7500000000000000  0.4990409200000000  0.8750000000000000   0.0009590800000000  0.2500000000000000  0.6250000000000000   0.9990409200000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.5009590800000000  0.8750000000000000   0.6480541300000000  0.6844434600000000  0.8032937700000000   0.8155565400000000  0.1480541300000000  0.6967062300000000   0.1844434600000000  0.8519458700000000  0.6967062300000000   0.3519458700000000  0.3155565400000000  0.8032937700000000   0.6480541300000000  0.8155565400000000  0.4467062300000000   0.3519458700000000  0.1844434600000000  0.4467062300000000   0.6844434600000000  0.1480541300000000  0.0532937700000000   0.3155565400000000  0.8519458700000000  0.0532937700000000   0.2500000000000000  0.9990409200000000  0.3750000000000000   0.5009590800000000  0.7500000000000000  0.1250000000000000   0.4990409200000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.0009590800000000  0.3750000000000000vasp-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     3 0.000 0.000 0.000