# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ac6c92b-a416-4c16-bd4e-0bcc045cc1bb/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 CsPd2Cl5 / Pnma (62) / materials id 29988](https://mdr.nims.go.jp/datasets/22892e32-de23-48a3-ae3b-49090dfac4c7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</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>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Cl Pd Cs   1.0    15.3893647700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4587065199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3259783599999997 Cl Pd Cs  20   8   4Direct   0.9152350800000000  0.9182163100000000  0.5286315900000000   0.5847649200000000  0.0817836900000000  0.0286315900000000   0.0847649200000000  0.4182163100000000  0.4713684100000000   0.4152350800000000  0.5817836900000000  0.9713684100000000   0.0847649200000000  0.0817836900000000  0.4713684100000000   0.4152350800000000  0.9182163100000000  0.9713684100000000   0.9152350800000000  0.5817836900000000  0.5286315900000000   0.5847649200000000  0.4182163100000000  0.0286315900000000   0.1802897700000000  0.9282714800000000  0.9143030200000000   0.3197102300000000  0.0717285200000000  0.4143030200000000   0.8197102300000000  0.4282714800000000  0.0856969800000000   0.6802897700000000  0.5717285200000000  0.5856969800000000   0.9917314500000000  0.2500000000000000  0.0146886100000000   0.5082685499999999  0.7500000000000000  0.5146886100000000   0.0082685500000000  0.7500000000000000  0.9853113900000000   0.4917314500000000  0.2500000000000000  0.4853113900000000   0.3197102300000000  0.4282714800000000  0.4143030200000000   0.1802897700000000  0.5717285200000000  0.9143030200000000   0.6802897700000000  0.9282714800000000  0.5856969800000000   0.8197102300000000  0.0717285200000000  0.0856969800000000   0.0473602600000000  0.9168776800000000  0.7357268900000000   0.4526397400000000  0.0831223200000000  0.2357268900000000   0.9526397400000000  0.4168776800000000  0.2642731100000000   0.5473602600000000  0.5831223200000000  0.7642731100000000   0.9526397400000000  0.0831223200000000  0.2642731100000000   0.5473602600000000  0.9168776800000000  0.7642731100000000   0.0473602600000000  0.5831223200000000  0.7357268900000000   0.4526397400000000  0.4168776800000000  0.2357268900000000   0.7375883400000001  0.2500000000000000  0.5847806700000000   0.7624116599999999  0.7500000000000000  0.0847806700000000   0.2624116600000000  0.7500000000000000  0.4152193300000000   0.2375883400000000  0.2500000000000000  0.9152193300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1     2     4 0.000 0.000 0.000