# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/56433e99-148a-4bde-9b79-229e45c6f9a7/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 Al6Cd4SO12 / I-43m (217) / materials id 9203](https://mdr.nims.go.jp/datasets/c2ec64fe-d7bb-4372-8478-2b8e59dbc29d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   2</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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 Al S Cd   1.0     8.8492390899999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8492390899999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8492390899999993 O Al S Cd  24  12   2   8Direct   0.0892197100000000  0.3602983300000000  0.3602983300000000   0.1397016700000000  0.8602983300000000  0.4107802900000000   0.5892197100000001  0.1397016700000000  0.1397016700000000   0.8602983300000000  0.4107802900000000  0.1397016700000000   0.3602983300000000  0.0892197100000000  0.3602983300000000   0.4107802900000000  0.1397016700000000  0.8602983300000000   0.8602983300000000  0.1397016700000000  0.4107802900000000   0.1397016700000000  0.1397016700000000  0.5892197100000001   0.3602983300000000  0.3602983300000000  0.0892197100000000   0.1397016700000000  0.5892197100000001  0.1397016700000000   0.6397016700000000  0.9107802900000000  0.3602983300000000   0.4107802900000000  0.8602983300000000  0.1397016700000000   0.5892197100000001  0.8602983300000000  0.8602983300000000   0.6397016700000000  0.3602983300000000  0.9107802900000000   0.0892197100000000  0.6397016700000000  0.6397016700000000   0.3602983300000000  0.9107802900000000  0.6397016700000000   0.8602983300000000  0.5892197100000001  0.8602983300000000   0.9107802900000000  0.6397016700000000  0.3602983300000000   0.3602983300000000  0.6397016700000000  0.9107802900000000   0.6397016700000000  0.6397016700000000  0.0892197100000000   0.8602983300000000  0.8602983300000000  0.5892197100000001   0.6397016700000000  0.0892197100000000  0.6397016700000000   0.1397016700000000  0.4107802900000000  0.8602983300000000   0.9107802900000000  0.3602983300000000  0.6397016700000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3354958800000000  0.3354958800000000  0.3354958800000000   0.6645041199999999  0.6645041199999999  0.3354958800000000   0.1645041200000000  0.8354958800000000  0.1645041200000000   0.8354958800000000  0.1645041200000000  0.1645041200000000   0.8354958800000000  0.8354958800000000  0.8354958800000000   0.1645041200000000  0.1645041200000000  0.8354958800000000   0.6645041199999999  0.3354958800000000  0.6645041199999999   0.3354958800000000  0.6645041199999999  0.6645041199999999vasp-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