# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02823852-bd2e-49a9-b1de-48a8b4651660/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 LiLa2SbO6 / P2_1/c (14) / materials id 6674](https://mdr.nims.go.jp/datasets/c154aba5-10d4-41e2-857a-947bdb3b2335)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 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>   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>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  16</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 = 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 O Sb La   1.0     5.5856284599999997    0.0000000000000000   -0.0026939200000000     0.0000000000000000    5.7302235300000000    0.0000000000000000    -5.5339165599999998    0.0000000000000000    7.9331653500000003 Li O Sb La   2  12   2   4Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3503382300000000  0.4713646700000000  0.7576763300000000   0.6496617700000000  0.9713646700000000  0.7423236700000000   0.6496617700000000  0.5286353300000000  0.2423236700000000   0.3503382300000000  0.0286353300000000  0.2576763300000000   0.2549684500000000  0.7848058300000000  0.9488115499999999   0.7450315500000000  0.2848058300000000  0.5511884499999999   0.1668621900000000  0.1964002300000000  0.4532464100000000   0.8331378100000000  0.6964002300000001  0.0467535900000000   0.8331378100000000  0.8035997699999999  0.5467535900000000   0.1668621900000000  0.3035997700000000  0.9532464100000000   0.2549684500000000  0.7151941700000000  0.4488115500000000   0.7450315500000000  0.2151941700000000  0.0511884500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7634342700000000  0.9503528100000000  0.2510542600000000   0.2365657300000000  0.4503528100000000  0.2489457400000000   0.2365657300000000  0.0496471900000000  0.7489457400000000   0.7634342700000000  0.5496471900000000  0.7510542600000000vasp-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     3     2 0.000 0.000 0.000