# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/efc5b955-1303-492a-b040-00912e77e179/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 LiYF4 / P2/c (13) / materials id 3941](https://mdr.nims.go.jp/datasets/2c01a981-f89d-4eea-b338-a1156a732f25)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 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>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li F Y   1.0     5.0274107499999996    0.0000000000000000    0.0321216500000000     0.0000000000000000    5.2625984600000004    0.0000000000000000    -0.0439762800000000    0.0000000000000000    5.2622814299999998 Li F Y   2   8   2Direct   0.0000000000000000  0.2491014100000000  0.2500000000000000   0.0000000000000000  0.7508985900000000  0.7500000000000000   0.7377974199999999  0.5640763100000000  0.5645167300000000   0.2622025800000000  0.5640763100000000  0.9354832700000000   0.7379093200000000  0.0638787800000000  0.4365627100000000   0.2620906800000000  0.0638787800000000  0.0634372900000000   0.2620906800000000  0.9361212200000000  0.5634372900000000   0.7379093200000000  0.9361212200000000  0.9365627100000000   0.7377974199999999  0.4359236900000000  0.0645167300000000   0.2622025800000000  0.4359236900000000  0.4354832700000000   0.5000000000000000  0.2500991200000000  0.7500000000000000   0.5000000000000000  0.7499008800000000  0.2500000000000000vasp-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     4     4 0.000 0.000 0.000