# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f49ca518-282c-410b-8256-0fdb106aecc9/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 LiLa4CuO8 / Cmmm (65) / materials id 21496](https://mdr.nims.go.jp/datasets/7f210d40-af4b-4306-a145-a325165ffd78)

## 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>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </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 = 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 Cu La   1.0     5.2272482000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.0602983300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2200193199999996 Li O Cu La   2  16   2   8Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2437285200000000  0.0000000000000000  0.2456439600000000   0.5000000000000000  0.3150382900000000  0.0000000000000000   0.0000000000000000  0.1849617100000000  0.0000000000000000   0.5000000000000000  0.1783852900000000  0.5000000000000000   0.0000000000000000  0.3216147100000000  0.5000000000000000   0.7562714800000000  0.0000000000000000  0.7543560400000000   0.7562714800000000  0.0000000000000000  0.2456439600000000   0.2437285200000000  0.0000000000000000  0.7543560400000000   0.7437285200000000  0.5000000000000000  0.2456439600000000   0.0000000000000000  0.8150382899999999  0.0000000000000000   0.5000000000000000  0.6849617100000001  0.0000000000000000   0.0000000000000000  0.6783852900000000  0.5000000000000000   0.5000000000000000  0.8216147100000000  0.5000000000000000   0.2562714800000000  0.5000000000000000  0.7543560400000000   0.2562714800000000  0.5000000000000000  0.2456439600000000   0.7437285200000000  0.5000000000000000  0.7543560400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.1390449800000000  0.5000000000000000   0.5000000000000000  0.3609550200000000  0.5000000000000000   0.5000000000000000  0.1375262200000000  0.0000000000000000   0.0000000000000000  0.3624737800000000  0.0000000000000000   0.5000000000000000  0.6390449800000000  0.5000000000000000   0.0000000000000000  0.8609550200000000  0.5000000000000000   0.0000000000000000  0.6375262200000000  0.0000000000000000   0.5000000000000000  0.8624737800000000  0.0000000000000000vasp-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     2     4 0.000 0.000 0.000