# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c97351e-2e36-453e-9ec4-49ba44b6077b/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 Pd(PbCl3)2 / P2_1/c (14) / materials id 28982](https://mdr.nims.go.jp/datasets/82e145d7-35cc-4de3-980a-eb205116a723)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cl Pd Pb   1.0     8.8842099999999995    0.0000000000000000    0.0132834900000000     0.0000000000000000    6.2008793999999998    0.0000000000000000    -0.1561860300000000    0.0000000000000000    8.0683332500000002 Cl Pd Pb  12   2   4Direct   0.4390811800000000  0.3572428000000000  0.8305143800000000   0.5609188199999999  0.8572428000000000  0.6694856200000000   0.5609188199999999  0.6427571999999999  0.1694856200000000   0.4390811800000000  0.1427572000000000  0.3305143800000000   0.0490990800000000  0.3044261600000000  0.8486698500000001   0.9509009200000000  0.8044261600000000  0.6513301499999999   0.2444910800000000  0.6116581800000001  0.4715445800000000   0.7555089200000000  0.1116581800000000  0.0284554200000000   0.7555089200000000  0.3883418200000000  0.5284554200000000   0.2444910800000000  0.8883418199999999  0.9715445800000000   0.0490990800000000  0.1955738400000000  0.3486698500000000   0.9509009200000000  0.6955738400000000  0.1513301500000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2771683800000000  0.0495165500000000  0.6220934600000000   0.7228316200000000  0.5495165500000000  0.8779065400000000   0.7228316200000000  0.9504834500000000  0.3779065400000000   0.2771683800000000  0.4504834500000000  0.1220934600000000vasp-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     2     3     2 0.000 0.000 0.000