# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a5309e85-3252-4a1c-947e-d00ed756cdee/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 K3(Cu4Se3)2 / C2/m (12) / materials id 4647](https://mdr.nims.go.jp/datasets/c1c0321c-63b3-45f6-8eeb-49e0739c3b34)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  48</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  36</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 Cu Se   1.0    17.7766696199999998    0.0000000000000000   -0.0680153200000000     0.0000000000000000    3.8955091500000001    0.0000000000000000    -2.6616072499999999    0.0000000000000000    9.5912426199999992 K Cu Se   6  16  12Direct   0.8085989500000000  0.5000000000000000  0.1972021600000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6914010500000001  0.0000000000000000  0.8027978400000000   0.3085989500000000  0.0000000000000000  0.1972021600000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1914010500000000  0.5000000000000000  0.8027978400000000   0.8954877000000000  0.0000000000000000  0.7170209300000000   0.9841381200000000  0.5000000000000000  0.8637250599999999   0.6045123000000000  0.5000000000000000  0.2829790700000000   0.9220211900000000  0.0000000000000000  0.9723241500000001   0.5779788100000001  0.5000000000000000  0.0276758500000000   0.8021031400000000  0.5000000000000000  0.5877842900000000   0.5158618800000000  0.0000000000000000  0.1362749400000000   0.6978968600000000  0.0000000000000000  0.4122157100000000   0.3954877000000000  0.5000000000000000  0.7170209300000000   0.4841381200000000  0.0000000000000000  0.8637250599999999   0.1045123000000000  0.0000000000000000  0.2829790700000000   0.4220211900000000  0.5000000000000000  0.9723241500000001   0.0779788100000000  0.0000000000000000  0.0276758500000000   0.3021031400000000  0.0000000000000000  0.5877842900000000   0.0158618800000000  0.5000000000000000  0.1362749400000000   0.1978968600000000  0.5000000000000000  0.4122157100000000   0.9605266100000001  0.0000000000000000  0.2169970400000000   0.8441629400000000  0.5000000000000000  0.8520544500000000   0.6558370600000001  0.0000000000000000  0.1479455500000000   0.5394733900000002  0.5000000000000000  0.7830029600000000   0.6588284600000001  0.5000000000000000  0.5266067999999999   0.8411715399999999  0.0000000000000000  0.4733932000000000   0.4605266100000000  0.5000000000000000  0.2169970400000000   0.3441629400000000  0.0000000000000000  0.8520544500000000   0.1558370600000000  0.5000000000000000  0.1479455500000000   0.0394733900000000  0.0000000000000000  0.7830029600000000   0.1588284600000000  0.0000000000000000  0.5266067999999999   0.3411715400000000  0.5000000000000000  0.4733932000000000vasp-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     2 0.000 0.000 0.000