# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d70e9e35-74e0-495e-b934-b6b0463f0762/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 KAlSiO4 / P6_3 (173) / materials id 680374](https://mdr.nims.go.jp/datasets/81004dff-bb41-4abd-9180-16ad37ad811b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  96</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 K Al Si O   1.0    18.1683290900000003    0.0000000200000000    0.0000000000000000    -9.0841645599999996   15.7342345399999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5181429099999999 K Al Si O  24  24  24  96Direct   0.5221645800000000  0.9954193500000000  0.9930066400000001   0.0000000000000000  0.0000000000000000  0.4872339100000000   0.1376195700000000  0.8057180600000000  0.9973100499999999   0.8623804300000000  0.1942819400000000  0.4973100500000000   0.6666009300000000  0.8129627400000000  0.4953976700000000   0.8057180600000000  0.6680984900000000  0.4973100500000000   0.6666666700000000  0.3333333300000000  0.5048653700000000   0.4778354200000000  0.0045806500000000  0.4930066400000000   0.3333333300000000  0.6666666700000000  0.0048653700000000   0.6680984900000000  0.8623804300000000  0.9973100499999999   0.3333990700000000  0.1870372600000000  0.9953976700000000   0.3333333300000000  0.6666666700000000  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0.6695677600000001  0.4820820200000000   0.9072364700000000  0.8069461300000000  0.7995332200000000   0.4832448500000000  0.2931455000000000  0.4933378100000000   0.4055827000000000  0.0937052000000000  0.7255127400000000   0.9631120700000000  0.8161678500000000  0.5102091900000000   0.8997096800000000  0.0927635300000000  0.7995332200000000   0.8973814400000000  0.5960288300000001  0.7523454700000000   0.9957299800000000  0.3304322400000000  0.9820820200000000   0.2289786000000000  0.2586852700000000  0.7506197600000000   0.4739580000000000  0.2330506000000000  0.1850472700000000   0.4334793800000000  0.0736503100000000  0.2561443900000000   0.1930538700000000  0.1002903200000000  0.7995332200000000   0.1395483500000000  0.5632617000000000  0.1892591500000000   0.0297066600000000  0.7710214000000000  0.7506197600000000   0.5762866400000000  0.1395483500000000  0.6892591500000000   0.2409074300000000  0.4739580000000000  0.6850472700000000   0.2586852700000000  0.0297066600000000  0.2506197600000000   0.0736503100000000  0.6401709300000000  0.7561443900000000   0.1002903200000000  0.9072364700000000  0.2995332200000000   0.0937052000000000  0.6881225100000000  0.2255127400000000   0.7996071200000000  0.3952789400000000  0.2725088500000000   0.5225914300000001  0.1493131800000000  0.9946585600000000   0.7303523300000000  0.2638734000000000  0.7707148900000000   0.4664789300000000  0.7303523300000000  0.2707148900000000   0.9062948000000000  0.3118774900000000  0.7255127400000000   0.9301096200000000  0.5703359600000000  0.2327493500000000vasp-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     1     1     2 0.000 0.000 0.000