# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb1fc4ed-7877-4aed-a6e4-e46f4d9614e0/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 Cd4P2Br3 / Pa-3 (205) / materials id 28914](https://mdr.nims.go.jp/datasets/85e8cefa-2fb0-469f-8aa1-ef81364d1284)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </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 = 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 P Br Cd   1.0    12.3186072299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3186072299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3186072299999996 P Br Cd  16  24  32Direct   0.6052002599999999  0.6052002599999999  0.6052002599999999   0.8947997400000000  0.3947997400000000  0.1052002600000000   0.1052002600000000  0.8947997400000000  0.3947997400000000   0.3947997400000000  0.1052002600000000  0.8947997400000000   0.3947997400000000  0.3947997400000000  0.3947997400000000   0.1052002600000000  0.6052002599999999  0.8947997400000000   0.8947997400000000  0.1052002600000000  0.6052002599999999   0.6052002599999999  0.8947997400000000  0.1052002600000000   0.9490349900000000  0.9490349900000000  0.9490349900000000   0.5509650100000000  0.0509650100000000  0.4490349900000000   0.4490349900000000  0.5509650100000000  0.0509650100000000   0.0509650100000000  0.4490349900000000  0.5509650100000000   0.0509650100000000  0.0509650100000000  0.0509650100000000   0.4490349900000000  0.9490349900000000  0.5509650100000000   0.5509650100000000  0.4490349900000000  0.9490349900000000   0.9490349900000000  0.5509650100000000  0.4490349900000000   0.6887829900000000  0.9367995000000000  0.7634634499999999   0.7634634499999999  0.6887829900000000  0.9367995000000000   0.9367995000000000  0.7634634499999999  0.6887829900000000   0.5632005000000000  0.2365365500000000  0.1887829900000000   0.2634634500000000  0.8112170100000000  0.0632005000000000   0.0632005000000000  0.2634634500000000  0.8112170100000000   0.7365365500000001  0.3112170100000000  0.4367995000000000   0.2365365500000000  0.1887829900000000  0.5632005000000000   0.4367995000000000  0.7365365500000001  0.3112170100000000   0.1887829900000000  0.5632005000000000  0.2365365500000000   0.3112170100000000  0.4367995000000000  0.7365365500000001   0.8112170100000000  0.0632005000000000  0.2634634500000000   0.3112170100000000  0.0632005000000000  0.2365365500000000   0.2365365500000000  0.3112170100000000  0.0632005000000000   0.0632005000000000  0.2365365500000000  0.3112170100000000   0.4367995000000000  0.7634634499999999  0.8112170100000000   0.7365365500000001  0.1887829900000000  0.9367995000000000   0.9367995000000000  0.7365365500000001  0.1887829900000000   0.2634634500000000  0.6887829900000000  0.5632005000000000   0.7634634499999999  0.8112170100000000  0.4367995000000000   0.5632005000000000  0.2634634500000000  0.6887829900000000   0.8112170100000000  0.4367995000000000  0.7634634499999999   0.6887829900000000  0.5632005000000000  0.2634634500000000   0.1887829900000000  0.9367995000000000  0.7365365500000001   0.5315160200000000  0.4930516400000000  0.7529247000000000   0.7529247000000000  0.5315160200000000  0.4930516400000000   0.4930516400000000  0.7529247000000000  0.5315160200000000   0.0069483600000000  0.2470753000000000  0.0315160200000000   0.2529247000000000  0.9684839800000000  0.5069483600000000   0.5069483600000000  0.2529247000000000  0.9684839800000000   0.7470753000000000  0.4684839800000000  0.9930516400000000   0.2470753000000000  0.0315160200000000  0.0069483600000000   0.9930516400000000  0.7470753000000000  0.4684839800000000   0.0315160200000000  0.0069483600000000  0.2470753000000000   0.4684839800000000  0.9930516400000000  0.7470753000000000   0.9684839800000000  0.5069483600000000  0.2529247000000000   0.4684839800000000  0.5069483600000000  0.2470753000000000   0.2470753000000000  0.4684839800000000  0.5069483600000000   0.5069483600000000  0.2470753000000000  0.4684839800000000   0.9930516400000000  0.7529247000000000  0.9684839800000000   0.7470753000000000  0.0315160200000000  0.4930516400000000   0.4930516400000000  0.7470753000000000  0.0315160200000000   0.2529247000000000  0.5315160200000000  0.0069483600000000   0.7529247000000000  0.9684839800000000  0.9930516400000000   0.0069483600000000  0.2529247000000000  0.5315160200000000   0.9684839800000000  0.9930516400000000  0.7529247000000000   0.5315160200000000  0.0069483600000000  0.2529247000000000   0.0315160200000000  0.4930516400000000  0.7470753000000000   0.7210836800000000  0.7210836800000000  0.7210836800000000   0.7789163200000000  0.2789163200000000  0.2210836800000000   0.2210836800000000  0.7789163200000000  0.2789163200000000   0.2789163200000000  0.2210836800000000  0.7789163200000000   0.2789163200000000  0.2789163200000000  0.2789163200000000   0.2210836800000000  0.7210836800000000  0.7789163200000000   0.7789163200000000  0.2210836800000000  0.7210836800000000   0.7210836800000000  0.7789163200000000  0.2210836800000000vasp-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     2 0.000 0.000 0.000