# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18208cae-8ad4-4306-8271-624c810ef1b1/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 Cs4P2PdSe8 / P2_1/c (14) / materials id 866688](https://mdr.nims.go.jp/datasets/e4fb390c-b007-4af2-9ef5-9aba8d01e8fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 = 331.552000     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 Cs P Pd Se   1.0     7.4618959299999998    0.0000000000000000    0.0539675300000000     0.0000000000000000   13.3554001899999992    0.0000000000000000    -0.5290153600000000    0.0000000000000000   10.0007377799999997 Cs P Pd Se   8   4   2  16Direct   0.3188581400000000  0.8685744900000000  0.8250868700000000   0.6811418600000000  0.3685744900000000  0.6749131300000000   0.6811418600000000  0.1314255100000000  0.1749131300000000   0.3188581400000000  0.6314255100000000  0.3250868700000000   0.7750796400000000  0.6531637400000000  0.9668054500000000   0.2249203600000000  0.1531637400000000  0.5331945499999999   0.2249203600000000  0.3468362600000000  0.0331945500000000   0.7750796400000000  0.8468362600000000  0.4668054500000000   0.2681232300000000  0.5827813800000000  0.7439501399999999   0.7318767700000000  0.0827813800000000  0.7560498600000000   0.7318767700000000  0.4172186200000000  0.2560498600000000   0.2681232300000000  0.9172186200000000  0.2439501400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.8061826900000000  0.9253312600000000  0.8234957400000000   0.1938173100000000  0.4253312600000000  0.6765042600000000   0.1938173100000000  0.0746687400000000  0.1765042600000000   0.8061826900000000  0.5746687400000000  0.3234957400000000   0.2660923300000000  0.6101191200000000  0.9571198900000000   0.7339076700000000  0.1101191200000000  0.5428801100000000   0.7339076700000000  0.3898808800000000  0.0428801100000000   0.2660923300000000  0.8898808800000000  0.4571198900000000   0.0232048700000000  0.8496470899999999  0.1379654400000000   0.9767951300000000  0.3496470900000000  0.3620345600000000   0.9767951300000000  0.1503529100000000  0.8620345600000000   0.0232048700000000  0.6503529100000001  0.6379654400000000   0.5194118300000000  0.6295542199999999  0.6613423400000000   0.4805881700000000  0.1295542200000000  0.8386576600000000   0.4805881700000000  0.3704457800000000  0.3386576600000000   0.5194118300000000  0.8704457800000001  0.1613423400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     3     1     2 0.000 0.000 0.000