# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7f00470c-15ac-4cf1-ae46-1c636b4eb69b/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 KRb3CdCl6 / R-3c (167) / materials id 570158](https://mdr.nims.go.jp/datasets/088cb786-8134-4297-9b5a-f194fb5c5a07)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  18</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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/POSCAR-unitcell K Rb Cd Cl   1.0    12.4251342900000008    0.0000000000000000    0.0000000000000000    -6.2125671499999999   10.7604819400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.1016147800000002 K Rb Cd Cl   6  18   6  36Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.9582417900000000  0.2915751200000000  0.4166666700000000   0.7084248799999999  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.0417582100000000  0.4166666700000000   0.0417582100000000  0.7084248799999999  0.5833333300000000   0.6666666700000000  0.9582417900000000  0.5833333300000000   0.2915751200000000  0.3333333300000000  0.5833333300000000   0.6249084600000000  0.6249084600000000  0.7500000000000000   0.3750915400000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.3750915400000000  0.7500000000000000   0.7084248799999999  0.0417582100000000  0.9166666700000000   0.3333333300000000  0.2915751200000000  0.9166666700000000   0.9582417900000000  0.6666666700000000  0.9166666700000000   0.2915751200000000  0.9582417900000000  0.0833333300000000   0.0417582100000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.7084248799999999  0.0833333300000000   0.3750915400000000  0.3750915400000000  0.2500000000000000   0.0000000000000000  0.6249084600000000  0.2500000000000000   0.6249084600000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.5091127799999999  0.3601777000000000  0.4357799100000000   0.6398223000000001  0.1489350800000000  0.4357799100000000   0.8510649200000000  0.4908872200000000  0.4357799100000000   0.9731556300000000  0.1575538900000000  0.6024465700000000   0.1843982600000000  0.0268443700000000  0.6024465700000000   0.8424461100000000  0.8156017400000000  0.6024465700000000   0.8156017400000000  0.9731556300000000  0.3975534300000000   0.0268443700000000  0.8424461100000000  0.3975534300000000   0.1575538900000000  0.1843982600000000  0.3975534300000000   0.3601777000000000  0.8510649200000000  0.5642200900000001   0.4908872200000000  0.6398223000000001  0.5642200900000001   0.1489350800000000  0.5091127799999999  0.5642200900000001   0.1757794400000000  0.6935110300000000  0.7691132400000000   0.3064889700000000  0.4822684100000000  0.7691132400000000   0.5177315900000000  0.8242205600000000  0.7691132400000000   0.6398223000000001  0.4908872200000000  0.9357799100000000   0.8510649200000000  0.3601777000000000  0.9357799100000000   0.5091127799999999  0.1489350800000000  0.9357799100000000   0.4822684100000000  0.3064889700000000  0.7308867600000000   0.6935110300000000  0.1757794400000000  0.7308867600000000   0.8242205600000000  0.5177315900000000  0.7308867600000000   0.0268443700000000  0.1843982600000000  0.8975534300000000   0.1575538900000000  0.9731556300000000  0.8975534300000000   0.8156017400000000  0.8424461100000000  0.8975534300000000   0.8424461100000000  0.0268443700000000  0.1024465700000000   0.9731556300000000  0.8156017400000000  0.1024465700000000   0.1843982600000000  0.1575538900000000  0.1024465700000000   0.3064889700000000  0.8242205600000000  0.2691132400000000   0.5177315900000000  0.6935110300000000  0.2691132400000000   0.1757794400000000  0.4822684100000000  0.2691132400000000   0.1489350800000000  0.6398223000000001  0.0642200900000000   0.3601777000000000  0.5091127799999999  0.0642200900000000   0.4908872200000000  0.8510649200000000  0.0642200900000000   0.6935110300000000  0.5177315900000000  0.2308867600000000   0.8242205600000000  0.3064889700000000  0.2308867600000000   0.4822684100000000  0.1757794400000000  0.2308867600000000vasp-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     2     2     1 0.000 0.000 0.000