# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b743b46-99d2-422b-94ad-d8f675d02897/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(Se4Cl)2 / Pbca (61) / materials id 567437](https://mdr.nims.go.jp/datasets/df5ac91c-b582-4fb4-83c8-6df1ee08d93d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</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 = 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 Pd Se Cl   1.0     8.9983626599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5564168600000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4258148500000001 Pd Se Cl   4  32   8Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2971716600000000  0.8839232200000000  0.0191693200000000   0.1241008500000000  0.9758962200000000  0.1577803300000000   0.9121658300000000  0.6223529200000000  0.6124969200000000   0.2028283400000000  0.1160767800000000  0.5191693200000000   0.5878341700000000  0.3776470800000000  0.1124969200000000   0.8758991500000000  0.0241037800000000  0.8422196700000000   0.3758991500000000  0.0241037800000000  0.6577803300000000   0.7028283399999999  0.1160767800000000  0.9808306800000000   0.0903425500000000  0.2719195100000000  0.1921499100000000   0.2028283400000000  0.3839232200000000  0.0191693200000000   0.9121658300000000  0.8776470800000000  0.1124969200000000   0.2971716600000000  0.6160767800000000  0.5191693200000000   0.9096574500000000  0.7280804900000000  0.8078500900000000   0.6241008500000000  0.9758962200000000  0.3422196700000000   0.4096574500000000  0.7719195100000000  0.1921499100000000   0.8758991500000000  0.4758962200000000  0.3422196700000000   0.7971716600000001  0.6160767800000000  0.9808306800000000   0.4096574500000000  0.7280804900000000  0.6921499099999999   0.9096574500000000  0.7719195100000000  0.3078500900000000   0.0878341700000000  0.3776470800000000  0.3875030800000000   0.4121658300000000  0.6223529200000000  0.8875030800000000   0.5878341700000000  0.1223529200000000  0.6124969200000000   0.7028283399999999  0.3839232200000000  0.4808306800000000   0.5903425500000000  0.2719195100000000  0.3078500900000000   0.4121658300000000  0.8776470800000000  0.3875030800000000   0.0903425500000000  0.2280804900000000  0.6921499099999999   0.0878341700000000  0.1223529200000000  0.8875030800000000   0.3758991500000000  0.4758962200000000  0.1577803300000000   0.1241008500000000  0.5241037800000000  0.6577803300000000   0.7971716600000001  0.8839232200000000  0.4808306800000000   0.6241008500000000  0.5241037800000000  0.8422196700000000   0.5903425500000000  0.2280804900000000  0.8078500900000000   0.8997236900000000  0.1087136900000000  0.3392457700000000   0.8997236900000000  0.3912863100000000  0.8392457700000000   0.1002763100000000  0.6087136900000000  0.1607542300000000   0.3997236900000000  0.1087136900000000  0.1607542300000000   0.6002763099999999  0.6087136900000000  0.3392457700000000   0.1002763100000000  0.8912863100000000  0.6607542300000000   0.3997236900000000  0.3912863100000000  0.6607542300000000   0.6002763099999999  0.8912863100000000  0.8392457700000000vasp-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     1     2 0.000 0.000 0.000