# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7f5032de-7d2c-4796-bfaa-7401837e0dc0/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 Ba2Ca(PdO2)3 / Fmmm (69) / materials id 17380](https://mdr.nims.go.jp/datasets/835310c3-d4b8-461d-aa1e-7e2d88955542)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 O Ca Pd Ba   1.0     8.7291948999999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3684883200000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.9639956400000003 O Ca Pd Ba  48   8  24  16Direct   0.3125095000000000  0.6173106500000001  0.6012910600000000   0.8125095000000000  0.3826893500000000  0.8987089400000000   0.1874905000000000  0.6173106500000001  0.8987089400000000   0.6874905000000000  0.3826893500000000  0.6012910600000000   0.1874905000000000  0.3826893500000000  0.8987089400000000   0.6874905000000000  0.6173106500000001  0.6012910600000000   0.0000000000000000  0.3821507200000000  0.6945167200000000   0.8125095000000000  0.6173106500000001  0.8987089400000000   0.0000000000000000  0.6178492799999999  0.6945167200000000   0.5000000000000000  0.3821507200000000  0.8054832800000000   0.5000000000000000  0.6178492799999999  0.8054832800000000   0.3125095000000000  0.3826893500000000 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0.2500000000000000  0.7500000000000000   0.0000000000000000  0.7298003100000000  0.5000000000000000   0.0000000000000000  0.2701996900000000  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     2     2     1 0.000 0.000 0.000