# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/28be81b8-b7ac-40d4-bba0-0561cf282220/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 CsTm2Cu3Se5 / Cmcm (63) / materials id 581749](https://mdr.nims.go.jp/datasets/f88ce99c-3460-406b-b140-adf6e602b9c7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <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>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 Cs Tm Cu Se   1.0     4.0385935000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.3457594499999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.8754142099999989 Cs Tm Cu Se   4   8  12  20Direct   0.5000000000000000  0.4396664700000000  0.2500000000000000   0.0000000000000000  0.0603335300000000  0.7500000000000000   0.0000000000000000  0.9396664700000000  0.2500000000000000   0.5000000000000000  0.5603335300000001  0.7500000000000000   0.5000000000000000  0.3071965000000000  0.5917434400000000   0.0000000000000000  0.1928035000000000  0.0917434400000000   0.0000000000000000  0.1928035000000000  0.4082565600000000   0.5000000000000000  0.3071965000000000  0.9082565600000000   0.0000000000000000  0.8071965000000000  0.5917434400000000   0.5000000000000000  0.6928035000000000  0.0917434400000000   0.5000000000000000  0.6928035000000000  0.4082565600000000   0.0000000000000000  0.8071965000000000  0.9082565600000000   0.0000000000000000  0.4153726300000000  0.0302620500000000   0.0000000000000000  0.3446700800000000  0.7500000000000000   0.5000000000000000  0.0846273700000000  0.9697379500000000   0.5000000000000000  0.0846273700000000  0.5302620499999999   0.5000000000000000  0.1553299200000000  0.2500000000000000   0.0000000000000000  0.4153726300000000  0.4697379500000000   0.5000000000000000  0.9153726300000000  0.0302620500000000   0.5000000000000000  0.8446700800000000  0.7500000000000000   0.0000000000000000  0.5846273700000000  0.9697379500000000   0.0000000000000000  0.5846273700000000  0.5302620499999999   0.0000000000000000  0.6553299200000000  0.2500000000000000   0.5000000000000000  0.9153726300000000  0.4697379500000000   0.5000000000000000  0.0607315700000000  0.3859379300000000   0.0000000000000000  0.1681875800000000  0.9291484100000000   0.0000000000000000  0.4392684300000000  0.6140620700000000   0.0000000000000000  0.2408291600000000  0.2500000000000000   0.5000000000000000  0.3318124200000000  0.4291484100000000   0.5000000000000000  0.3318124200000000  0.0708515900000000   0.0000000000000000  0.4392684300000000  0.8859379300000000   0.5000000000000000  0.2591708400000000  0.7500000000000000   0.0000000000000000  0.1681875800000000  0.5708515900000000   0.5000000000000000  0.0607315700000000  0.1140620700000000   0.0000000000000000  0.5607315700000000  0.3859379300000000   0.5000000000000000  0.6681875800000000  0.9291484100000000   0.5000000000000000  0.9392684300000000  0.6140620700000000   0.5000000000000000  0.7408291600000000  0.2500000000000000   0.0000000000000000  0.8318124200000000  0.4291484100000000   0.0000000000000000  0.8318124200000000  0.0708515900000000   0.5000000000000000  0.9392684300000000  0.8859379300000000   0.0000000000000000  0.7591708400000000  0.7500000000000000   0.5000000000000000  0.6681875800000000  0.5708515900000000   0.0000000000000000  0.5607315700000000  0.1140620700000000vasp-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