# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a9870f59-aa6a-4da8-8fac-612a720c14e6/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 LiLuF4 / C2/c (15) / materials id 561430](https://mdr.nims.go.jp/datasets/5d748a5d-bc22-48e8-848c-3925e915b72b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>  96</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 = 648.744200     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 Li Lu F   1.0     7.1728408200000002    0.0000000000000000   -0.0638823100000000     0.0000000000000000   10.3334092999999996    0.0000000000000000    -3.5532967900000001    0.0000000000000000    3.6218231300000001 Li Lu F   4   4  16Direct   0.5000000000000000  0.6247642200000000  0.2500000000000000   0.0000000000000000  0.8752357800000000  0.7500000000000000   0.0000000000000000  0.1247642200000000  0.2500000000000000   0.5000000000000000  0.3752357800000000  0.7500000000000000   0.5000000000000000  0.8749638600000000  0.7500000000000000   0.0000000000000000  0.6250361400000000  0.2500000000000000   0.0000000000000000  0.3749638600000000  0.7500000000000000   0.5000000000000000  0.1250361400000000  0.2500000000000000   0.8308016400000000  0.7933787400000000  0.8656003500000000   0.2151856400000000  0.5433358900000000  0.7955952200000000   0.7848143599999999  0.5433358900000000  0.7044047800000000   0.6691983600000000  0.7066212599999999  0.1343996500000000   0.7151856400000001  0.9566641100000000  0.2955952200000000   0.2848143600000000  0.9566641100000000  0.2044047800000000   0.3308016400000000  0.7066212599999999  0.3656003500000000   0.1691983600000000  0.7933787400000000  0.6343996500000000   0.3308016400000000  0.2933787400000000  0.8656003500000000   0.7151856400000001  0.0433358900000000  0.7955952200000000   0.2848143600000000  0.0433358900000000  0.7044047800000000   0.1691983600000000  0.2066212600000000  0.1343996500000000   0.2151856400000000  0.4566641100000000  0.2955952200000000   0.7848143599999999  0.4566641100000000  0.2044047800000000   0.8308016400000000  0.2066212600000000  0.3656003500000000   0.6691983600000000  0.2933787400000000  0.6343996500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     2     5 0.000 0.000 0.000