# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2bda03e5-81fb-4124-a9a6-744b60d0e03a/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 LiSc(SiO3)2 / C2/c (15) / materials id 6553](https://mdr.nims.go.jp/datasets/bd9fb2d8-b716-4965-82e5-88c9a8be8a28)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </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 O Si Sc   1.0     9.7708923799999994    0.0000000000000000    0.0200979600000000     0.0000000000000000    8.9872576700000000    0.0000000000000000    -1.8676264000000000    0.0000000000000000    5.0295265200000001 Li O Si Sc   4  24   8   4Direct   0.0000000000000000  0.2449736800000000  0.2500000000000000   0.0000000000000000  0.7550263200000000  0.7500000000000000   0.5000000000000000  0.7449736800000000  0.2500000000000000   0.5000000000000000  0.2550263200000000  0.7500000000000000   0.8560451600000000  0.5114180699999999  0.0506326800000000   0.8560451600000000  0.4885819300000000  0.5506326800000000   0.1439548400000000  0.4885819300000000  0.9493673200000000   0.1439548400000000  0.5114180699999999  0.4493673200000000   0.3796701100000000  0.4160609300000000  0.8427097500000000   0.8722041400000000  0.2501691600000000  0.8510200100000000   0.6203298900000001  0.5839390700000000  0.1572902500000000   0.3796701100000000  0.5839390700000000  0.3427097500000000   0.6203298900000001  0.4160609300000000  0.6572902500000000   0.1277958600000000  0.7498308400000000  0.1489799900000000   0.8722041400000000  0.7498308400000000  0.3510200100000000   0.1277958600000000  0.2501691600000000  0.6489799900000000   0.3560451600000000  0.0114180700000000  0.0506326800000000   0.3560451600000000  0.9885819300000001  0.5506326800000000   0.6439548399999999  0.9885819300000001  0.9493673200000000   0.6439548399999999  0.0114180700000000  0.4493673200000000   0.8796701099999999  0.9160609300000000  0.8427097500000000   0.3722041400000000  0.7501691600000000  0.8510200100000000   0.1203298900000000  0.0839390700000000  0.1572902500000000   0.8796701099999999  0.0839390700000000  0.3427097500000000   0.1203298900000000  0.9160609300000000  0.6572902500000000   0.6277958600000000  0.2498308400000000  0.1489799900000000   0.3722041400000000  0.2498308400000000  0.3510200100000000   0.6277958600000000  0.7501691600000000  0.6489799900000000   0.1999656600000000  0.5869985799999999  0.2233076900000000   0.8000343400000001  0.4130014200000000  0.7766923100000001   0.1999656600000000  0.4130014200000000  0.7233076899999999   0.8000343400000001  0.5869985799999999  0.2766923100000000   0.6999656599999999  0.0869985800000000  0.2233076900000000   0.3000343400000000  0.9130014200000000  0.7766923100000001   0.6999656599999999  0.9130014200000000  0.7233076899999999   0.3000343400000000  0.0869985800000000  0.2766923100000000   0.0000000000000000  0.8942228200000000  0.2500000000000000   0.0000000000000000  0.1057771800000000  0.7500000000000000   0.5000000000000000  0.3942228200000000  0.2500000000000000   0.5000000000000000  0.6057771800000000  0.7500000000000000vasp-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     2     2     4 0.000 0.000 0.000