# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1109fc84-3172-4d06-91e6-afc1dc682a7d/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 SrLuCuSe3 / Cmcm (63) / materials id 568191](https://mdr.nims.go.jp/datasets/1a49c13f-1845-43c0-8be2-a2d52abf3d62)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  72</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/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 Sr Lu Cu Se   1.0     3.9960279999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3167795499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2760104000000005 Sr Lu Cu Se   4   4   4  12Direct   0.0000000000000000  0.2482545200000000  0.2500000000000000   0.5000000000000000  0.2517454800000000  0.7500000000000000   0.5000000000000000  0.7482545199999999  0.2500000000000000   0.0000000000000000  0.7517454800000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.4709035500000000  0.7500000000000000   0.5000000000000000  0.0290964500000000  0.2500000000000000   0.5000000000000000  0.9709035499999999  0.7500000000000000   0.0000000000000000  0.5290964500000002  0.2500000000000000   0.5000000000000000  0.1387274100000000  0.4385366700000000   0.0000000000000000  0.0774438000000000  0.7500000000000000   0.0000000000000000  0.3612725900000000  0.9385366700000000   0.5000000000000000  0.1387274100000000  0.0614633300000000   0.5000000000000000  0.4225562000000000  0.2500000000000000   0.0000000000000000  0.3612725900000000  0.5614633300000000   0.0000000000000000  0.6387274100000000  0.4385366700000000   0.5000000000000000  0.5774438000000000  0.7500000000000000   0.5000000000000000  0.8612725900000000  0.9385366700000000   0.0000000000000000  0.6387274100000000  0.0614633300000000   0.0000000000000000  0.9225562000000000  0.2500000000000000   0.5000000000000000  0.8612725900000000  0.5614633300000000vasp-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     5     1     2 0.000 0.000 0.000