# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1b90b88f-fd16-4fc1-a5da-eb0150814500/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 CsDy2Cu3Se5 / Cmcm (63) / materials id 18672](https://mdr.nims.go.jp/datasets/55fecb46-5e03-4c4a-b37d-6bd06a9d6ab9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  60</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Cu Se Cs Dy   1.0     4.0661621099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.3655566599999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.0445286500000002 Cu Se Cs Dy  12  20   4   8Direct   0.5000000000000000  0.9148873200000001  0.5290971600000001   0.0000000000000000  0.5851126799999999  0.4709028400000000   0.0000000000000000  0.6567580700000000  0.7500000000000000   0.5000000000000000  0.8432419300000000  0.2500000000000000   0.5000000000000000  0.9148873200000001  0.9709028400000000   0.0000000000000000  0.5851126799999999  0.0290971600000000   0.0000000000000000  0.4148873200000000  0.5290971600000001   0.5000000000000000  0.0851126800000000  0.4709028400000000   0.5000000000000000  0.1567580700000000  0.7500000000000000   0.0000000000000000  0.3432419300000000  0.2500000000000000   0.0000000000000000  0.4148873200000000  0.9709028400000000   0.5000000000000000  0.0851126800000000  0.0290971600000000   0.0000000000000000  0.5592784700000000  0.8861605700000000   0.5000000000000000  0.6661649300000000  0.0710289700000000   0.0000000000000000  0.5592784700000000  0.6138394300000001   0.0000000000000000  0.8338350700000000  0.5710289700000000   0.5000000000000000  0.6661649300000000  0.4289710300000000   0.0000000000000000  0.8338350700000000  0.9289710300000000   0.5000000000000000  0.7404832000000000  0.7500000000000000   0.0000000000000000  0.7595168000000000  0.2500000000000000   0.5000000000000000  0.9407215300000000  0.3861605700000000   0.5000000000000000  0.9407215300000000  0.1138394300000000   0.5000000000000000  0.0592784700000000  0.8861605700000000   0.0000000000000000  0.1661649300000000  0.0710289700000000   0.5000000000000000  0.0592784700000000  0.6138394300000001   0.5000000000000000  0.3338350700000000  0.5710289700000000   0.0000000000000000  0.1661649300000000  0.4289710300000000   0.5000000000000000  0.3338350700000000  0.9289710300000000   0.0000000000000000  0.2404832000000000  0.7500000000000000   0.5000000000000000  0.2595168000000000  0.2500000000000000   0.0000000000000000  0.4407215300000000  0.3861605700000000   0.0000000000000000  0.4407215300000000  0.1138394300000000   0.5000000000000000  0.5602161900000000  0.2500000000000000   0.0000000000000000  0.9397838100000000  0.7500000000000000   0.0000000000000000  0.0602161900000000  0.2500000000000000   0.5000000000000000  0.4397838100000000  0.7500000000000000   0.0000000000000000  0.8071510200000001  0.4085290100000000   0.0000000000000000  0.8071510200000001  0.0914709900000000   0.5000000000000000  0.6928489799999999  0.5914709899999999   0.5000000000000000  0.6928489799999999  0.9085290100000000   0.5000000000000000  0.3071510200000000  0.4085290100000000   0.5000000000000000  0.3071510200000000  0.0914709900000000   0.0000000000000000  0.1928489800000000  0.5914709899999999   0.0000000000000000  0.1928489800000000  0.9085290100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1 0.000 0.000 0.000