# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/832bd5cc-5181-4781-847e-185239aa05d0/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 K2Dy4Cu4Se9 / C2/m (12) / materials id 977368](https://mdr.nims.go.jp/datasets/6bb32a60-e688-49a9-ac3a-7c74140a7213)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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>    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  54</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 K Dy Cu Se   1.0    14.0755013499999997    0.0000000000000000    0.0396870600000000     0.0000000000000000    4.0506141800000002    0.0000000000000000    -5.3380967300000002    0.0000000000000000   15.2716309100000007 K Dy Cu Se   4   8   8  18Direct   0.0330121700000000  0.0000000000000000  0.2705795200000000   0.9669878300000000  0.0000000000000000  0.7294204799999999   0.5330121700000000  0.5000000000000000  0.2705795200000000   0.4669878300000000  0.5000000000000000  0.7294204799999999   0.7309252600000000  0.5000000000000000  0.1025366100000000   0.8451559800000000  0.5000000000000000  0.4436170200000000   0.1548440200000000  0.5000000000000000  0.5563829800000000   0.2690747400000000  0.5000000000000000  0.8974633900000000   0.2309252600000000  0.0000000000000000  0.1025366100000000   0.3451559800000000  0.0000000000000000  0.4436170200000000   0.6548440200000001  0.0000000000000000  0.5563829800000000   0.7690747400000000  0.0000000000000000  0.8974633900000000   0.9229280800000000  0.5000000000000000  0.0277096900000000   0.7584541000000000  0.0000000000000000  0.2693457700000000   0.2415459000000000  0.0000000000000000  0.7306542300000001   0.0770719200000000  0.5000000000000000  0.9722903100000000   0.4229280800000000  0.0000000000000000  0.0277096900000000   0.2584541000000000  0.5000000000000000  0.2693457700000000   0.7415459000000000  0.5000000000000000  0.7306542300000001   0.5770719200000001  0.0000000000000000  0.9722903100000000   0.8656197800000001  0.0000000000000000  0.0789236400000000   0.6050318100000001  0.0000000000000000  0.1303445300000000   0.8557246000000001  0.5000000000000000  0.2763670200000000   0.6986078600000001  0.0000000000000000  0.3950279000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3013921400000000  0.0000000000000000  0.6049721000000000   0.1442754000000000  0.5000000000000000  0.7236329800000000   0.3949681900000000  0.0000000000000000  0.8696554700000000   0.1343802200000000  0.0000000000000000  0.9210763600000000   0.3656197800000000  0.5000000000000000  0.0789236400000000   0.1050318100000000  0.5000000000000000  0.1303445300000000   0.3557246000000000  0.0000000000000000  0.2763670200000000   0.1986078600000000  0.5000000000000000  0.3950279000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8013921400000000  0.5000000000000000  0.6049721000000000   0.6442753999999999  0.0000000000000000  0.7236329800000000   0.8949681899999999  0.5000000000000000  0.8696554700000000   0.6343802199999999  0.5000000000000000  0.9210763600000000vasp-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     1     5     1 0.000 0.000 0.000