# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9ef29d10-a168-4e39-81fc-87abd225143f/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 LaCuSe2 / P2_1/c (14) / materials id 11790](https://mdr.nims.go.jp/datasets/7597b3b0-6a79-429c-b759-e179c536ac8d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cu Se La   1.0     6.6767504200000003    0.0000000000000000    0.0100190300000000     0.0000000000000000    7.5067679299999996    0.0000000000000000    -0.8620128400000000    0.0000000000000000    7.0853197000000003 Cu Se La   4   8   4Direct   0.0604010600000000  0.1625949300000000  0.5456723200000000   0.9395989400000000  0.8374050700000000  0.4543276800000000   0.0604010600000000  0.3374050700000000  0.0456723200000000   0.9395989400000000  0.6625949300000000  0.9543276800000000   0.4072554400000000  0.2763667900000000  0.9999432000000000   0.4072554400000000  0.2236332100000000  0.4999432000000000   0.5927445600000000  0.7763667900000000  0.5000568000000001   0.5927445600000000  0.7236332100000000  0.0000568000000000   0.8991103000000000  0.3916370300000000  0.7222962700000000   0.1008897000000000  0.8916370300000001  0.7777037300000000   0.1008897000000000  0.6083629699999999  0.2777037300000000   0.8991103000000000  0.1083629700000000  0.2222962700000000   0.6900568000000000  0.4503104600000000  0.2996488300000000   0.3099432000000000  0.9503104600000000  0.2003511700000000   0.3099432000000000  0.5496895399999999  0.7003511700000000   0.6900568000000000  0.0496895400000000  0.7996488300000000vasp-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     3     3     3 0.000 0.000 0.000