# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/abd2dcd7-28d5-4d02-a826-e292523e99e5/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 CsYCdSe3 / Cmcm (63) / materials id 11116](https://mdr.nims.go.jp/datasets/e74b65ca-e304-4fd4-9aea-8692442ceea3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  24</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 = 356.636800     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 = 356.636800     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 Se Y Cd Cs   1.0     4.2200603200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.8142099700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9676936400000002 Se Y Cd Cs  12   4   4   4Direct   0.5000000000000000  0.4373740900000000  0.2500000000000000   0.0000000000000000  0.0626259100000000  0.7500000000000000   0.0000000000000000  0.3797983400000000  0.5444728300000000   0.0000000000000000  0.3797983400000000  0.9555271700000000   0.5000000000000000  0.1202016600000000  0.0444728300000000   0.5000000000000000  0.1202016600000000  0.4555271700000000   0.0000000000000000  0.9373740900000000  0.2500000000000000   0.5000000000000000  0.5626259100000000  0.7500000000000000   0.5000000000000000  0.8797983400000000  0.5444728300000000   0.5000000000000000  0.8797983400000000  0.9555271700000000   0.0000000000000000  0.6202016600000000  0.0444728300000000   0.0000000000000000  0.6202016600000000  0.4555271700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0397506800000000  0.2500000000000000   0.0000000000000000  0.4602493200000000  0.7500000000000000   0.0000000000000000  0.5397506800000000  0.2500000000000000   0.5000000000000000  0.9602493200000000  0.7500000000000000   0.0000000000000000  0.2547507600000000  0.2500000000000000   0.5000000000000000  0.2452492400000000  0.7500000000000000   0.5000000000000000  0.7547507600000000  0.2500000000000000   0.0000000000000000  0.7452492399999999  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     5     1     2 0.000 0.000 0.000