# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c00e3c9b-ce84-472a-9a26-50f6c0b9eb62/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 LiLaO2 / P2_1/c (14) / materials id 756544](https://mdr.nims.go.jp/datasets/19888b3a-957a-44d2-a33f-f19892acb96f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 La O   1.0     6.6642580799999998    0.0000000000000000   -0.0307505900000000     0.0000000000000000    6.0929408499999997    0.0000000000000000    -3.6127988700000002    0.0000000000000000    5.9506096199999998 Li La O   4   4   8Direct   0.3183298000000000  0.1716309800000000  0.7095975299999999   0.6816702000000000  0.6716309800000000  0.7904024700000000   0.3183298000000000  0.3283690200000000  0.2095975300000000   0.6816702000000000  0.8283690200000000  0.2904024700000000   0.2211631800000000  0.8576343399999999  0.2622612000000000   0.2211631800000000  0.6423656600000001  0.7622612000000000   0.7788368200000000  0.3576343400000000  0.2377388000000000   0.7788368200000000  0.1423656600000000  0.7377388000000000   0.0351316200000000  0.1978017200000000  0.1412099900000000   0.0351316200000000  0.3021982800000000  0.6412099900000000   0.4454364800000000  0.9008780600000000  0.6784197599999999   0.5545635200000000  0.4008780600000000  0.8215802400000000   0.4454364800000000  0.5991219400000001  0.1784197600000000   0.5545635200000000  0.0991219400000000  0.3215802400000000   0.9648683800000000  0.6978017200000000  0.3587900100000000   0.9648683800000000  0.8021982800000000  0.8587900100000000vasp-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     3     3     3 0.000 0.000 0.000