# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fdc55f4d-843a-448d-be87-d7888f1efee8/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 LiLa4AuO8 / Cmmm (65) / materials id 560605](https://mdr.nims.go.jp/datasets/b05726fe-fa2f-48cb-8089-fb4e4588efca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 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>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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 Au O   1.0     5.7042805100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3464619100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7046077400000001 Li La Au O   2   8   2  16Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.3505854800000000  0.5000000000000000   0.5000000000000000  0.3512131500000000  0.0000000000000000   0.0000000000000000  0.1487868500000000  0.0000000000000000   0.5000000000000000  0.1494145200000000  0.5000000000000000   0.5000000000000000  0.8505854800000000  0.5000000000000000   0.0000000000000000  0.8512131500000000  0.0000000000000000   0.5000000000000000  0.6487868500000000  0.0000000000000000   0.0000000000000000  0.6494145200000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2492895700000000   0.7500000000000000  0.2500000000000000  0.7507104300000000   0.2500000000000000  0.2500000000000000  0.7507104300000000   0.2484797600000000  0.0000000000000000  0.7483504999999999   0.7500000000000000  0.2500000000000000  0.2492895700000000   0.2484797600000000  0.0000000000000000  0.2516495000000000   0.2515202400000000  0.5000000000000000  0.2516495000000000   0.2515202400000000  0.5000000000000000  0.7483504999999999   0.7500000000000000  0.7500000000000000  0.2492895700000000   0.2500000000000000  0.7500000000000000  0.7507104300000000   0.7500000000000000  0.7500000000000000  0.7507104300000000   0.7484797599999999  0.5000000000000000  0.7483504999999999   0.2500000000000000  0.7500000000000000  0.2492895700000000   0.7484797599999999  0.5000000000000000  0.2516495000000000   0.7515202400000001  0.0000000000000000  0.2516495000000000   0.7515202400000001  0.0000000000000000  0.7483504999999999vasp-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     2     3 0.000 0.000 0.000