# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f55baa22-21c7-4794-b540-6e3174c0ddb8/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 LiScF4 / I4_1/a (88) / materials id 559598](https://mdr.nims.go.jp/datasets/2b794de9-56ec-484f-922b-f0c08ecf98d0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  64</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/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 Sc F   1.0     4.9746995600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.9746995600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0137791400000005 Li Sc F   4   4  16Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7883996200000000  0.6765679200000000  0.5805195800000000   0.2116003800000000  0.3234320800000000  0.5805195800000000   0.3234320800000000  0.2883996200000000  0.8305195800000000   0.6765679200000000  0.2116003800000000  0.4194804200000000   0.3234320800000000  0.7883996200000000  0.4194804200000000   0.7883996200000000  0.1765679200000000  0.6694804200000000   0.6765679200000000  0.7116003799999999  0.8305195800000000   0.2116003800000000  0.8234320800000000  0.6694804200000000   0.2883996200000000  0.1765679200000000  0.0805195800000000   0.7116003799999999  0.8234320800000000  0.0805195800000000   0.8234320800000000  0.7883996200000000  0.3305195800000000   0.1765679200000000  0.7116003799999999  0.9194804200000000   0.8234320800000000  0.2883996200000000  0.9194804200000000   0.2883996200000000  0.6765679200000000  0.1694804200000000   0.1765679200000000  0.2116003800000000  0.3305195800000000   0.7116003799999999  0.3234320800000000  0.1694804200000000vasp-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     2 0.000 0.000 0.000