# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/58fe3d74-e2fc-42f9-a208-9dc5f6c2b142/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 Al5CuSe8 / F-43m (216) / materials id 37405](https://mdr.nims.go.jp/datasets/4d40ba8d-fa80-4089-82da-6270e9bae522)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Al Cu Se   1.0    10.5011759799999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5011759799999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5011759799999993 Al Cu Se  20   4  32Direct   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.6319318400000000  0.1319318400000000  0.1319318400000000   0.6319318400000000  0.8680681600000000  0.8680681600000000   0.3680681600000000  0.1319318400000000  0.8680681600000000   0.3680681600000000  0.8680681600000000  0.1319318400000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.6319318400000000  0.6319318400000000  0.6319318400000000   0.6319318400000000  0.3680681600000000  0.3680681600000000   0.3680681600000000  0.6319318400000000  0.3680681600000000   0.3680681600000000  0.3680681600000000  0.6319318400000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.1319318400000000  0.1319318400000000  0.6319318400000000   0.1319318400000000  0.8680681600000000  0.3680681600000000   0.8680681600000000  0.1319318400000000  0.3680681600000000   0.8680681600000000  0.8680681600000000  0.6319318400000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.1319318400000000  0.6319318400000000  0.1319318400000000   0.1319318400000000  0.3680681600000000  0.8680681600000000   0.8680681600000000  0.6319318400000000  0.8680681600000000   0.8680681600000000  0.3680681600000000  0.1319318400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6159867999999999  0.1159868000000000  0.8840132000000001   0.6159867999999999  0.8840132000000001  0.1159868000000000   0.3840132000000000  0.1159868000000000  0.1159868000000000   0.3840132000000000  0.8840132000000001  0.8840132000000001   0.8695584800000000  0.8695584800000000  0.8695584800000000   0.8695584800000000  0.6304415200000000  0.6304415200000000   0.6304415200000000  0.8695584800000000  0.6304415200000000   0.6304415200000000  0.6304415200000000  0.8695584800000000   0.6159867999999999  0.6159867999999999  0.3840132000000000   0.6159867999999999  0.3840132000000000  0.6159867999999999   0.3840132000000000  0.6159867999999999  0.6159867999999999   0.3840132000000000  0.3840132000000000  0.3840132000000000   0.8695584800000000  0.3695584800000000  0.3695584800000000   0.8695584800000000  0.1304415200000000  0.1304415200000000   0.6304415200000000  0.3695584800000000  0.1304415200000000   0.6304415200000000  0.1304415200000000  0.3695584800000000   0.1159868000000000  0.1159868000000000  0.3840132000000000   0.1159868000000000  0.8840132000000001  0.6159867999999999   0.8840132000000001  0.1159868000000000  0.6159867999999999   0.8840132000000001  0.8840132000000001  0.3840132000000000   0.3695584800000000  0.8695584800000000  0.3695584800000000   0.3695584800000000  0.6304415200000000  0.1304415200000000   0.1304415200000000  0.8695584800000000  0.1304415200000000   0.1304415200000000  0.6304415200000000  0.3695584800000000   0.1159868000000000  0.6159867999999999  0.8840132000000001   0.1159868000000000  0.3840132000000000  0.1159868000000000   0.8840132000000001  0.6159867999999999  0.1159868000000000   0.8840132000000001  0.3840132000000000  0.8840132000000001   0.3695584800000000  0.3695584800000000  0.8695584800000000   0.3695584800000000  0.1304415200000000  0.6304415200000000   0.1304415200000000  0.3695584800000000  0.6304415200000000   0.1304415200000000  0.1304415200000000  0.8695584800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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