# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0ef0f5c5-2c04-418e-ad24-5ec5f3dba4b7/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 LuSF / R-3m (166) / materials id 555850](https://mdr.nims.go.jp/datasets/0ef70ac3-a2ce-4ee0-a108-9b594cb8b21e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Lu S F   1.0     3.8486353200000001    0.0000000000000000    0.0000000000000000    -1.9243176500000001    3.3330159500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.7070663500000016 Lu S F   6   6   6Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.2751102700000000   0.3333333300000000  0.6666666700000000  0.0582230600000000   0.0000000000000000  0.0000000000000000  0.6084436100000000   0.0000000000000000  0.0000000000000000  0.3915563900000000   0.6666666700000000  0.3333333300000000  0.9417769400000000   0.6666666700000000  0.3333333300000000  0.7248897300000000   0.6666666700000000  0.3333333300000000  0.1513993200000000   0.0000000000000000  0.0000000000000000  0.1819340200000000   0.3333333300000000  0.6666666700000000  0.4847326500000000   0.6666666700000000  0.3333333300000000  0.5152673500000000   0.0000000000000000  0.0000000000000000  0.8180659800000000   0.3333333300000000  0.6666666700000000  0.8486006800000000vasp-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     6     6     1 0.000 0.000 0.000