# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8236ea4d-1e33-4ee4-9f28-c838a4643c1f/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 H8Pd(NCl3)2 / Fm-3m (225) / materials id 643397](https://mdr.nims.go.jp/datasets/61c39459-4df6-49e0-a41a-01622d80eea2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 H Pd N Cl   1.0     9.6736898000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6736898000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6736898000000000 H Pd N Cl  32   4   8  24Direct   0.1881199400000000  0.1881199400000000  0.3118800600000000   0.3118800600000000  0.3118800600000000  0.3118800600000000   0.3118800600000000  0.1881199400000000  0.1881199400000000   0.1881199400000000  0.3118800600000000  0.1881199400000000   0.3118800600000000  0.3118800600000000  0.6881199400000000   0.1881199400000000  0.1881199400000000  0.6881199400000000   0.1881199400000000  0.3118800600000000  0.8118800600000000   0.3118800600000000  0.1881199400000000  0.8118800600000000   0.1881199400000000  0.6881199400000000  0.8118800600000000   0.3118800600000000  0.8118800600000000  0.8118800600000000   0.3118800600000000  0.6881199400000000  0.6881199400000000   0.1881199400000000  0.8118800600000000  0.6881199400000000   0.3118800600000000  0.8118800600000000  0.1881199400000000   0.1881199400000000  0.6881199400000000  0.1881199400000000   0.1881199400000000  0.8118800600000000  0.3118800600000000   0.3118800600000000  0.6881199400000000  0.3118800600000000   0.6881199400000000  0.1881199400000000  0.8118800600000000   0.8118800600000000  0.3118800600000000  0.8118800600000000   0.8118800600000000  0.1881199400000000  0.6881199400000000   0.6881199400000000  0.3118800600000000  0.6881199400000000   0.8118800600000000  0.3118800600000000  0.1881199400000000   0.6881199400000000  0.1881199400000000  0.1881199400000000   0.6881199400000000  0.3118800600000000  0.3118800600000000   0.8118800600000000  0.1881199400000000  0.3118800600000000   0.6881199400000000  0.6881199400000000  0.3118800600000000   0.8118800600000000  0.8118800600000000  0.3118800600000000   0.8118800600000000  0.6881199400000000  0.1881199400000000   0.6881199400000000  0.8118800600000000  0.1881199400000000   0.8118800600000000  0.8118800600000000  0.6881199400000000   0.6881199400000000  0.6881199400000000  0.6881199400000000   0.6881199400000000  0.8118800600000000  0.8118800600000000   0.8118800600000000  0.6881199400000000  0.8118800600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2606407500000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2606407500000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7393592500000000   0.7393592500000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2393592500000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2606407500000000   0.2606407500000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7606407500000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2393592500000000   0.7393592500000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7393592500000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7606407500000000   0.7606407500000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2606407500000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2393592500000000   0.2393592500000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2393592500000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7606407500000000   0.7606407500000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7606407500000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7393592500000000   0.2393592500000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7393592500000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2606407500000000vasp-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