# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8f26bd4a-6045-4cf3-8b6f-fc1f6d337073/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 K4CdCl6 / R-3c (167) / materials id 23392](https://mdr.nims.go.jp/datasets/73c8cbce-2c37-4606-aa20-01f6f3b8c8b8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   6</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 Cl K Cd   1.0    12.0522306799999992    0.0000000000000000    0.0000000000000000    -6.0261153399999996   10.4375379400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.9228948300000006 Cl K Cd  36  24   6Direct   0.3012035200000000  0.4743899600000000  0.2687024700000000   0.1731864500000000  0.6987964799999999  0.2687024700000000   0.5256100400000000  0.8268135500000000  0.2687024700000000   0.4743899600000000  0.3012035200000000  0.2312975300000000   0.8268135500000000  0.5256100400000000  0.2312975300000000   0.6987964799999999  0.1731864500000000  0.2312975300000000   0.3654631500000000  0.8589433700000000  0.0646308600000000   0.4934802200000000  0.6345368499999999  0.0646308600000000   0.1410566300000000  0.5065197800000000  0.0646308600000000   0.1922767000000000  0.0321298100000000  0.1020358100000000   0.9678701900000000  0.1601468900000000  0.1020358100000000   0.8398531100000000  0.8077233000000000  0.1020358100000000   0.9678701900000000  0.8077233000000000  0.6020358100000001   0.8398531100000000  0.0321298100000000  0.6020358100000001   0.1922767000000000  0.1601468900000000  0.6020358100000001   0.1410566300000000  0.6345368499999999  0.5646308600000001   0.4934802200000000  0.8589433700000000  0.5646308600000001   0.3654631500000000  0.5065197800000000  0.5646308600000001   0.0321298100000000  0.1922767000000000  0.3979641900000000   0.1601468900000000  0.9678701900000000  0.3979641900000000   0.8077233000000000  0.8398531100000000  0.3979641900000000   0.8589433700000000  0.3654631500000000  0.4353691400000000   0.6345368499999999  0.4934802200000000  0.4353691400000000   0.5065197800000000  0.1410566300000000  0.4353691400000000   0.6345368499999999  0.1410566300000000  0.9353691400000000   0.5065197800000000  0.3654631500000000  0.9353691400000000   0.8589433700000000  0.4934802200000000  0.9353691400000000   0.8077233000000000  0.9678701900000000  0.8979641899999999   0.1601468900000000  0.1922767000000000  0.8979641899999999   0.0321298100000000  0.8398531100000000  0.8979641899999999   0.6987964799999999  0.5256100400000000  0.7312975300000000   0.8268135500000000  0.3012035200000000  0.7312975300000000   0.4743899600000000  0.1731864500000000  0.7312975300000000   0.5256100400000000  0.6987964799999999  0.7687024700000000   0.3012035200000000  0.8268135500000000  0.7687024700000000   0.1731864500000000  0.4743899600000000  0.7687024700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.0450344700000000  0.7117011400000000  0.0833333300000000   0.6666666700000000  0.9549655300000000  0.0833333300000000   0.2882988600000000  0.3333333300000000  0.0833333300000000   0.6216321899999999  0.6216321899999999  0.2500000000000000   0.0000000000000000  0.3783678100000000  0.2500000000000000   0.3783678100000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.7117011400000000  0.0450344700000000  0.4166666700000000   0.3333333300000000  0.2882988600000000  0.4166666700000000   0.9549655300000000  0.6666666700000000  0.4166666700000000   0.2882988600000000  0.9549655300000000  0.5833333300000000   0.6666666700000000  0.7117011400000000  0.5833333300000000   0.0450344700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3783678100000000  0.3783678100000000  0.7500000000000000   0.0000000000000000  0.6216321899999999  0.7500000000000000   0.6216321899999999  0.0000000000000000  0.7500000000000000   0.9549655300000000  0.2882988600000000  0.9166666700000000   0.3333333300000000  0.0450344700000000  0.9166666700000000   0.7117011400000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000vasp-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