# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c258c1da-17da-4320-a601-1b6f61f6d756/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 La2SiO5 / P2_1/c (14) / materials id 5152](https://mdr.nims.go.jp/datasets/f5189486-64f4-4166-bab4-4b5d1045a25b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</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>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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/POSCAR-unitcell O Si La   1.0     9.2625485699999999    0.0000000000000000    0.0168205500000000     0.0000000000000000    7.5339121799999997    0.0000000000000000    -2.2532131000000000    0.0000000000000000    6.5960709499999997 O Si La  20   4   8Direct   0.1120491800000000  0.1260874700000000  0.4530556200000000   0.8879508200000000  0.6260874700000000  0.0469443800000000   0.8879508200000000  0.8739125300000000  0.5469443800000000   0.1120491800000000  0.3739125300000000  0.9530556200000000   0.4102217800000000  0.7563505000000000  0.0536665500000000   0.5897782200000000  0.2563505000000000  0.4463334500000000   0.5897782200000000  0.2436495000000000  0.9463334500000000   0.4102217800000000  0.7436495000000001  0.5536665500000000   0.1185530300000000  0.8677834300000000  0.9934152900000000   0.8814469700000001  0.3677834300000000  0.5065847100000000   0.8814469700000001  0.1322165700000000  0.0065847100000000   0.1185530300000000  0.6322165700000000  0.4934152900000000   0.2911470600000000  0.4251587700000000  0.3663047700000000   0.7088529400000000  0.9251587700000000  0.1336952300000000   0.7088529400000000  0.5748412300000000  0.6336952300000001   0.2911470600000000  0.0748412300000000  0.8663047699999999   0.3665799000000000  0.4616918300000000  0.7539631200000000   0.6334200999999999  0.9616918300000000  0.7460368800000000   0.6334200999999999  0.5383081700000000  0.2460368800000000   0.3665799000000000  0.0383081700000000  0.2539631200000000   0.2989190900000000  0.9238351300000001  0.0425492800000000   0.7010809099999999  0.4238351300000000  0.4574507200000000   0.7010809099999999  0.0761648700000000  0.9574507200000000   0.2989190900000000  0.5761648699999999  0.5425492800000000   0.9878323200000000  0.8748742000000000  0.2664856400000000   0.0121676800000000  0.3748742000000000  0.2335143600000000   0.0121676800000000  0.1251258000000000  0.7335143600000000   0.9878323200000000  0.6251258000000000  0.7664856400000000   0.3891385000000000  0.3435559700000000  0.0941522600000000   0.6108614999999999  0.8435559699999999  0.4058477400000000   0.6108614999999999  0.6564440300000001  0.9058477400000000   0.3891385000000000  0.1564440300000000  0.5941522600000000vasp-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     2     3     3 0.000 0.000 0.000