# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ee7adf8b-ee61-4f57-bf8f-73414b1377a2/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 K2Cd2(SO4)3 / P2_13 (198) / materials id 6276](https://mdr.nims.go.jp/datasets/2d7ccd7b-8499-4d0d-ab59-d342a8b0f93e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</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 = 520.000000     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 O S K Cd   1.0    10.3268139899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3268139899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3268139899999998 O S K Cd  48  12   8   8Direct   0.5842015500000000  0.7612665400000000  0.9823594800000000   0.0842015500000000  0.7387334600000000  0.0176405200000000   0.4157984500000000  0.2612665400000000  0.5176405200000000   0.7387334600000000  0.0176405200000000  0.0842015500000000   0.5176405200000000  0.4157984500000000  0.2612665400000000   0.0176405200000000  0.0842015500000000  0.7387334600000000   0.7612665400000000  0.9823594800000000  0.5842015500000000   0.9823594800000000  0.5842015500000000  0.7612665400000000   0.2612665400000000  0.5176405200000000  0.4157984500000000   0.2387334600000000  0.4823594800000000  0.9157984500000000   0.4823594800000000  0.9157984500000000  0.2387334600000000   0.9157984500000000  0.2387334600000000  0.4823594800000000   0.0741198900000000  0.8578431700000000  0.7592152400000001   0.5741198900000000  0.6421568300000000  0.2407847600000000   0.9258801100000000  0.3578431700000000  0.7407847599999999   0.6421568300000000  0.2407847600000000  0.5741198900000000   0.7407847599999999  0.9258801100000000  0.3578431700000000   0.2407847600000000  0.5741198900000000  0.6421568300000000   0.6731730000000000  0.7766640600000000  0.5276372800000000   0.8578431700000000  0.7592152400000001  0.0741198900000000   0.3578431700000000  0.7407847599999999  0.9258801100000000   0.1421568300000000  0.2592152400000000  0.4258801100000000   0.2592152400000000  0.4258801100000000  0.1421568300000000   0.4258801100000000  0.1421568300000000  0.2592152400000000   0.2233359400000000  0.0276372800000000  0.8268270000000000   0.7233359400000000  0.4723627200000000  0.1731730000000000   0.7766640600000000  0.5276372800000000  0.6731730000000000   0.4723627200000000  0.1731730000000000  0.7233359400000000   0.0981478400000000  0.3162916100000000  0.0073191800000000   0.0073191800000000  0.0981478400000000  0.3162916100000000   0.3162916100000000  0.0073191800000000  0.0981478400000000   0.1837083900000000  0.9926808200000000  0.5981478400000000   0.5073191800000000  0.4018521600000000  0.6837083900000001   0.6837083900000001  0.5073191800000000  0.4018521600000000   0.4926808200000000  0.9018521600000000  0.8162916099999999   0.9926808200000000  0.5981478400000000  0.1837083900000000   0.8162916099999999  0.4926808200000000  0.9018521600000000   0.5981478400000000  0.1837083900000000  0.9926808200000000   0.9018521600000000  0.8162916099999999  0.4926808200000000   0.4018521600000000  0.6837083900000001  0.5073191800000000   0.2766640600000000  0.9723627200000000  0.3268270000000000   0.3268270000000000  0.2766640600000000  0.9723627200000000   0.9723627200000000  0.3268270000000000  0.2766640600000000   0.5276372800000000  0.6731730000000000  0.7766640600000000   0.8268270000000000  0.2233359400000000  0.0276372800000000   0.0276372800000000  0.8268270000000000  0.2233359400000000   0.1731730000000000  0.7233359400000000  0.4723627200000000   0.7592152400000001  0.0741198900000000  0.8578431700000000   0.2697477800000000  0.6249367600000000  0.5104188800000000   0.7697477800000000  0.8750632400000000  0.4895811200000000   0.7302522200000000  0.1249367600000000  0.9895811200000000   0.8750632400000000  0.4895811200000000  0.7697477800000000   0.9895811200000000  0.7302522200000000  0.1249367600000000   0.4895811200000000  0.7697477800000000  0.8750632400000000   0.6249367600000000  0.5104188800000000  0.2697477800000000   0.5104188800000000  0.2697477800000000  0.6249367600000000   0.1249367600000000  0.9895811200000000  0.7302522200000000   0.2302522200000000  0.3750632400000000  0.0104188800000000   0.0104188800000000  0.2302522200000000  0.3750632400000000   0.3750632400000000  0.0104188800000000  0.2302522200000000   0.6905014199999999  0.1905014200000000  0.3094985800000000   0.3094985800000000  0.6905014199999999  0.1905014200000000   0.9477330400000000  0.5522669600000000  0.4477330400000000   0.8094985800000000  0.8094985800000000  0.8094985800000000   0.0522669600000000  0.0522669600000000  0.0522669600000000   0.4477330400000000  0.9477330400000000  0.5522669600000000   0.5522669600000000  0.4477330400000000  0.9477330400000000   0.1905014200000000  0.3094985800000000  0.6905014199999999   0.3265070100000000  0.3265070100000000  0.3265070100000000   0.1734929900000000  0.6734929900000000  0.8265070100000000   0.8265070100000000  0.1734929900000000  0.6734929900000000   0.6734929900000000  0.8265070100000000  0.1734929900000000   0.4181580100000000  0.0818419900000000  0.9181580100000000   0.0818419900000000  0.9181580100000000  0.4181580100000000   0.5818419900000000  0.5818419900000000  0.5818419900000000   0.9181580100000000  0.4181580100000000  0.0818419900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2 0.000 0.000 0.000