# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02d09c49-ff1e-4416-aad1-7fa06a3ec209/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 Li9Al3P8O29 / P-3c1 (165) / materials id 560209](https://mdr.nims.go.jp/datasets/8b63abc0-79fe-418f-a9bd-6366ad12ea40)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   6</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  58</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/POSCAR-unitcell Li Al P O   1.0     9.5723067799999999    0.0000000000000000    0.0000000000000000    -4.7861533999999999    8.2898608500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.4614758400000003 Li Al P O  18   6  16  58Direct   0.7633060200000000  0.6620799200000000  0.0643724800000000   0.3333333300000000  0.6666666700000000  0.1197262200000000   0.6620799200000000  0.8987739100000000  0.9356275200000000   0.3333333300000000  0.6666666700000000  0.6197262200000000   0.6620799200000000  0.7633060200000000  0.4356275200000000   0.1012260900000000  0.3379200800000000  0.4356275200000000   0.8987739100000000  0.2366939800000000  0.0643724800000000   0.7633060200000000  0.1012260900000000  0.5643724800000001   0.6666666700000000  0.3333333300000000  0.3802737800000000   0.3379200800000000  0.2366939800000000  0.5643724800000001   0.6666666700000000  0.3333333300000000  0.8802737800000000   0.2366939800000000  0.8987739100000000  0.4356275200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8987739100000000  0.6620799200000000  0.5643724800000001   0.2366939800000000  0.3379200800000000  0.9356275200000000   0.3379200800000000  0.1012260900000000  0.0643724800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1012260900000000  0.7633060200000000  0.9356275200000000   0.0000000000000000  0.5661415800000000  0.7500000000000000   0.5661415800000000  0.0000000000000000  0.7500000000000000   0.4338584200000000  0.0000000000000000  0.2500000000000000   0.5661415800000000  0.5661415800000000  0.2500000000000000   0.0000000000000000  0.4338584200000000  0.2500000000000000   0.4338584200000000  0.4338584200000000  0.7500000000000000   0.9082709900000000  0.2261201000000000  0.8434633600000000   0.7738799000000001  0.6821508900000000  0.8434633600000000   0.7738799000000001  0.0917290100000000  0.3434633600000000   0.0917290100000000  0.3178491100000000  0.6565366400000000   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0.2257336800000000  0.5648321700000001   0.2259751700000000  0.2257336800000000  0.0648321700000000   0.1842780700000000  0.5109344900000000  0.3318468600000000   0.7742663200000000  0.7740248300000000  0.5648321700000001   0.7935620999999999  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.5162944800000000   0.0002415100000000  0.2259751700000000  0.9351678300000000   0.3266564100000000  0.8157219300000000  0.3318468600000000   0.2064379000000000  0.2064379000000000  0.2500000000000000   0.2257336800000000  0.2259751700000000  0.4351678300000000   0.4817933900000000  0.3790226900000000  0.3302619200000000   0.3790226900000000  0.4817933900000000  0.1697380800000000   0.5109344900000000  0.1842780700000000  0.1681531400000000   0.2599279100000000  0.3371545700000000  0.6582096800000000   0.8157219300000000  0.3266564100000000  0.1681531400000000   0.5109344900000000  0.3266564100000000  0.6681531400000000   0.1027706900000000  0.6209773100000000  0.1697380800000000   0.1842780700000000  0.6733435900000000  0.8318468600000000   0.7742663200000000  0.0002415100000000  0.0648321700000000   0.2259751700000000  0.0002415100000000  0.5648321700000001   0.9227733300000001  0.6628454300000000  0.8417903200000000   0.6628454300000000  0.9227733300000001  0.6582096800000000   0.6209773100000000  0.1027706900000000  0.3302619200000000   0.5182066100000000  0.8972293099999999  0.1697380800000000   0.2599279100000000  0.9227733300000001  0.1582096800000000   0.3333333300000000  0.6666666700000000  0.4837055200000000   0.9997584900000001  0.7740248300000000  0.0648321700000000   0.3790226900000000  0.8972293099999999  0.6697380800000000   0.3266564100000000  0.5109344900000000  0.8318468600000000   0.6733435900000000  0.1842780700000000  0.6681531400000000   0.0772266700000000  0.3371545700000000  0.1582096800000000   0.7740248300000000  0.7742663200000000  0.9351678300000000   0.0002415100000000  0.7742663200000000  0.4351678300000000   0.7740248300000000  0.9997584900000001  0.4351678300000000   0.3333333300000000  0.6666666700000000  0.9837055200000000   0.3371545700000000  0.2599279100000000  0.8417903200000000   0.0000000000000000  0.7935620999999999  0.2500000000000000   0.6733435900000000  0.4890655100000000  0.1681531400000000   0.0772266700000000  0.7400720900000000  0.6582096800000000   0.0000000000000000  0.2064379000000000  0.7500000000000000   0.6209773100000000  0.5182066100000000  0.8302619200000000   0.2257336800000000  0.9997584900000001  0.9351678300000000   0.6628454300000000  0.7400720900000000  0.1582096800000000   0.7400720900000000  0.0772266700000000  0.8417903200000000   0.4817933900000000  0.1027706900000000  0.8302619200000000   0.1027706900000000  0.4817933900000000  0.6697380800000000   0.8157219300000000  0.4890655100000000  0.6681531400000000   0.8972293099999999  0.3790226900000000  0.8302619200000000   0.2064379000000000  0.0000000000000000  0.7500000000000000   0.4890655100000000  0.6733435900000000  0.3318468600000000   0.4890655100000000  0.8157219300000000  0.8318468600000000   0.7935620999999999  0.7935620999999999  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.0162944800000000   0.5182066100000000  0.6209773100000000  0.6697380800000000vasp-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     2     2     1 0.000 0.000 0.000