# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7be1b031-81e2-4b98-87be-b894bf0ac191/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 La4Al2O9 / P2_1/c (14) / materials id 780409](https://mdr.nims.go.jp/datasets/afc7ca15-cab9-4ec8-ac74-b7013cfffaf6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  72</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 = 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 La Al O   1.0     7.8864790899999999    0.0000000000000000   -0.0038354300000000     0.0000000000000000   11.0143251699999993    0.0000000000000000    -3.8406916199999999    0.0000000000000000   10.7255480100000007 La Al O  16   8  36Direct   0.0273084700000000  0.0814299900000000  0.8111082900000000   0.0273084700000000  0.4185700100000000  0.3111082900000000   0.1634942200000000  0.8743590800000001  0.5836681300000000   0.3330940100000000  0.3749042300000000  0.9258871399999999   0.1634942200000000  0.6256409199999999  0.0836681300000000   0.3330940100000000  0.1250957700000000  0.4258871400000000   0.4762346700000000  0.5953670099999999  0.7097096899999999   0.5237653300000000  0.0953670100000000  0.7902903100000001   0.4762346700000000  0.9046329900000000  0.2097096900000000   0.5237653300000000  0.4046329900000000  0.2902903100000000   0.6669059900000001  0.8749042300000001  0.5741128600000001   0.8365057800000000  0.3743590800000000  0.9163318700000000   0.6669059900000001  0.6250957699999999  0.0741128600000000   0.8365057800000000  0.1256409200000000  0.4163318700000000   0.9726915300000000  0.5814299900000000  0.6888917100000000   0.9726915300000000  0.9185700100000000  0.1888917100000000   0.2265250900000000  0.3045388000000000  0.6308685199999999   0.3489025600000000  0.8066600800000000  0.8778829900000000   0.2265250900000000  0.1954612000000000  0.1308685200000000   0.3489025600000000  0.6933399200000000  0.3778829900000000   0.6510974400000000  0.3066600800000000  0.6221170100000000   0.7734749100000000  0.8045388000000000  0.8691314800000001   0.6510974400000000  0.1933399200000000  0.1221170100000000   0.7734749100000000  0.6954612000000000  0.3691314800000000   0.0829555600000000  0.2328219600000000  0.9809891600000000   0.0751288800000000  0.5005020800000000  0.8943448000000001   0.0829555600000000  0.2671780400000000  0.4809891600000000   0.2181967600000000  0.7152623100000000  0.7521310700000000   0.2310286600000000  0.2167208300000000  0.7625485400000001   0.0751288800000000  0.9994979200000000  0.3943448000000000   0.2224312400000000  0.4569569900000000  0.6757771400000000   0.2961174500000000  0.9567877900000000  0.8230793500000000   0.2181967600000000  0.7847376900000000  0.2521310700000000   0.2310286600000000  0.2832791700000000  0.2625485400000000   0.3622927500000000  0.7278901000000000  0.5313723900000000   0.2224312400000000  0.0430430100000000  0.1757771400000000   0.4359862300000000  0.2582818300000000  0.6207633299999999   0.2961174500000000  0.5432122100000000  0.3230793500000000   0.5708183800000000  0.4917517500000000  0.8990772700000000   0.4291816200000000  0.9917517500000000  0.6009227300000000   0.5640137700000001  0.7582818300000000  0.8792366700000001   0.6377072500000001  0.2278901000000000  0.9686276100000000   0.3622927500000000  0.7721099000000000  0.0313723900000000   0.4359862300000000  0.2417181700000000  0.1207633300000000   0.5708183800000000  0.0082482500000000  0.3990772700000000   0.4291816200000000  0.5082482500000001  0.1009227300000000   0.7038825500000000  0.4567877900000000  0.6769206500000000   0.5640137700000001  0.7417181700000000  0.3792366700000000   0.7775687600000000  0.9569569900000000  0.8242228600000000   0.6377072500000001  0.2721099000000000  0.4686276100000000   0.7689713400000000  0.7167208300000000  0.7374514599999999   0.7818032400000000  0.2152623100000000  0.7478689300000000   0.7038825500000000  0.0432122100000000  0.1769206500000000   0.7775687600000000  0.5430430100000000  0.3242228600000000   0.9248711200000000  0.0005020800000000  0.6056551999999999   0.7689713400000000  0.7832791700000000  0.2374514600000000   0.7818032400000000  0.2847376900000000  0.2478689300000000   0.9170444400000000  0.7328219600000000  0.5190108400000000   0.9248711200000000  0.4994979200000000  0.1056552000000000   0.9170444400000000  0.7671780400000000  0.0190108400000000vasp-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     3     2     2 0.000 0.000 0.000