# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/08af949d-199b-438c-aff3-b51b9b2c8ef1/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 Cd4GeS6 / Cc (9) / materials id 5151](https://mdr.nims.go.jp/datasets/0421c053-719b-4563-8f07-98e6259e1af9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  32</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 = 403.382200     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 S Ge Cd   1.0    12.2948435000000007    0.0000000000000000    0.0069682500000000     0.0000000000000000    7.0838845199999998    0.0000000000000000    -4.2464021699999996    0.0000000000000000   11.5797046699999999 S Ge Cd  24   4  16Direct   0.0191201400000000  0.2815935300000000  0.2028034400000000   0.0191201400000000  0.7184064700000000  0.7028034400000001   0.2142447000000000  0.2234822500000000  0.7584535900000000   0.7142447000000001  0.2765177500000000  0.2584535900000000   0.0187051800000000  0.9801980100000000  0.4393484600000000   0.0187051800000000  0.0198019900000000  0.9393484600000001   0.2862341900000000  0.7612627600000000  0.9421280700000000   0.7862341900000001  0.7387372400000001  0.4421280700000000   0.0541044800000000  0.5181765100000000  0.9745777300000000   0.0541044800000000  0.4818234900000000  0.4745777300000000   0.8407148799999999  0.7545172500000000  0.1381799700000000   0.8407148799999999  0.2454827500000000  0.6381799699999999   0.5191201400000001  0.7815935300000000  0.2028034400000000   0.5191201400000001  0.2184064700000000  0.7028034400000001   0.7142447000000001  0.7234822500000000  0.7584535900000000   0.2142447000000000  0.7765177500000000  0.2584535900000000   0.5187051800000000  0.4801980100000000  0.4393484600000000   0.5187051800000000  0.5198019899999999  0.9393484600000001   0.7862341900000001  0.2612627600000000  0.9421280700000000   0.2862341900000000  0.2387372400000000  0.4421280700000000   0.5541044800000000  0.0181765100000000  0.9745777300000000   0.5541044800000000  0.9818234900000000  0.4745777300000000   0.3407148800000000  0.2545172500000000  0.1381799700000000   0.3407148800000000  0.7454827500000001  0.6381799699999999   0.0967792100000000  0.7704615000000000  0.8902795400000000   0.0967792100000000  0.2295385000000000  0.3902795400000000   0.5967792100000000  0.2704615000000000  0.8902795400000000   0.5967792100000000  0.7295385000000000  0.3902795400000000   0.0303006500000000  0.6975130899999999  0.3011992100000000   0.0303006500000000  0.3024869100000000  0.8011992100000001   0.6615302800000000  0.5814278800000000  0.1435897000000000   0.1615302800000000  0.9185721200000000  0.6435896999999999   0.3478984200000000  0.1122467200000000  0.9533713600000000   0.8478984200000000  0.3877532800000000  0.4533713600000000   0.8192679100000000  0.1074953000000000  0.1402689600000000   0.3192679100000000  0.3925047000000000  0.6402689600000000   0.5303006500000000  0.1975130900000000  0.3011992100000000   0.5303006500000000  0.8024869100000001  0.8011992100000001   0.1615302800000000  0.0814278800000000  0.1435897000000000   0.6615302800000000  0.4185721200000000  0.6435896999999999   0.8478984200000000  0.6122467200000000  0.9533713600000000   0.3478984200000000  0.8877532800000000  0.4533713600000000   0.3192679100000000  0.6074953000000001  0.1402689600000000   0.8192679100000000  0.8925047000000000  0.6402689600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     3     2 0.000 0.000 0.000