# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ee86881-60bb-482f-a1a5-781440a216ea/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 781707](https://mdr.nims.go.jp/datasets/59491034-d030-4c1e-9e71-b4f9d263827d)

## 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     7.8777381899999996    0.0000000000000000    0.0042587400000000     0.0000000000000000   10.9730272099999997    0.0000000000000000    -3.8464999000000000    0.0000000000000000   10.7152022700000007 La Al O  16   8  36Direct   0.0852718300000000  0.3717056200000000  0.4264111800000000   0.0852718300000000  0.1282943800000000  0.9264111800000000   0.2216159700000000  0.5800641500000000  0.1891809100000000   0.2729568800000000  0.0949184800000000  0.2940682000000000   0.2216159700000000  0.9199358500000000  0.6891809099999999   0.4141384200000000  0.8769867600000000  0.0835776500000000   0.2729568800000000  0.4050815200000000  0.7940682000000000   0.5858615800000000  0.3769867600000000  0.4164223500000000   0.4141384200000000  0.6230132400000000  0.5835776500000001   0.7270431200000000  0.5949184800000000  0.2059318000000000   0.5858615800000000  0.1230132400000000  0.9164223499999999   0.7783840300000000  0.0800641500000000  0.3108190900000000   0.7270431200000000  0.9050815200000000  0.7059318000000000   0.7783840300000000  0.4199358500000000  0.8108190900000000   0.9147281700000000  0.8717056200000000  0.0735888200000000   0.9147281700000000  0.6282943800000000  0.5735888200000000   0.0308532200000000  0.8061673300000000  0.3707585600000000   0.0308532200000000  0.6938326699999999  0.8707585600000000   0.4067734800000000  0.3048322900000000  0.1238443600000000   0.5932265200000000  0.8048322900000000  0.3761556400000000   0.4067734800000000  0.1951677100000000  0.6238443600000000   0.5932265200000000  0.6951677100000000  0.8761556400000000   0.9691467800000000  0.3061673300000000  0.1292414400000000   0.9691467800000000  0.1938326700000000  0.6292414399999999   0.0508037400000000  0.9590754300000000  0.3307043900000000   0.0194625600000000  0.7166300100000000  0.2383166500000000   0.1698324600000000  0.9980861100000000  0.1025541800000000   0.1861709600000000  0.2733852600000000  0.1232242200000000   0.3156810500000000  0.4994412900000000  0.3946555400000000   0.0508037400000000  0.5409245700000000  0.8307043900000000   0.0194625600000000  0.7833699900000000  0.7383166500000000   0.3854627200000000  0.2340606400000000  0.4696326600000000   0.1663404300000000  0.7365366799999999  0.0213211100000000   0.4724381400000000  0.7099419700000000  0.2510685800000000   0.1698324600000000  0.5019138900000000  0.6025541800000001   0.1861709600000000  0.2266147400000000  0.6232242200000000   0.5242812299999999  0.9536101299999999  0.3213805300000000   0.3156810500000000  0.0005587100000000  0.8946555400000000   0.4757187700000000  0.4536101300000000  0.1786194700000000   0.3854627200000000  0.2659393600000000  0.9696326600000000   0.5275618600000000  0.2099419700000000  0.2489314200000000   0.1663404300000000  0.7634633200000001  0.5213211099999999   0.8336595700000000  0.2365366800000000  0.4786788900000000   0.4724381400000000  0.7900580300000000  0.7510685800000000   0.6145372800000000  0.7340606400000000  0.0303673400000000   0.5242812299999999  0.5463898700000001  0.8213805300000000   0.6843189500000000  0.9994412900000000  0.1053444600000000   0.4757187700000000  0.0463898700000000  0.6786194700000000   0.8138290400000000  0.7733852600000000  0.3767757800000000   0.8301675400000000  0.4980861100000000  0.3974458200000000   0.5275618600000000  0.2900580300000000  0.7489314200000000   0.8336595700000000  0.2634633200000000  0.9786788900000000   0.6145372800000000  0.7659393600000000  0.5303673400000000   0.9805374400000000  0.2166300100000000  0.2616833500000000   0.9491962600000000  0.4590754300000000  0.1692956100000000   0.6843189500000000  0.5005587100000000  0.6053444600000000   0.8138290400000000  0.7266147400000000  0.8767757800000000   0.8301675400000000  0.0019138900000000  0.8974458199999999   0.9805374400000000  0.2833699900000000  0.7616833500000000   0.9491962600000000  0.0409245700000000  0.6692956100000000vasp-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