# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/65f7ead5-e845-4398-a66d-3a402e655d41/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 Na5AlP2(O4F)2 / P-3 (147) / materials id 555488](https://mdr.nims.go.jp/datasets/4bfe7a7b-ccba-4d09-9bbc-08e533da6e32)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  30</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Na Al P O F   1.0    10.4804402299999992    0.0000000100000000    0.0000000000000000    -5.2402201300000000    9.0763274799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6070751400000001 Na Al P O F  15   3   6  24   6Direct   0.6666666700000000  0.3333333300000000  0.0835111000000000   0.3333333300000000  0.6666666700000000  0.4744668700000000   0.1698979200000000  0.3151208100000000  0.7344194399999999   0.1452229100000000  0.8301020800000000  0.7344194399999999   0.8301020800000000  0.6848791900000000  0.2655805600000000   0.8547770900000000  0.1698979200000000  0.2655805600000000   0.6848791900000000  0.8547770900000000  0.7344194399999999   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.5255331300000000   0.3151208100000000  0.1452229100000000  0.2655805600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.9164889000000001   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.8136744000000000  0.6294316200000001  0.7494788299999999   0.3705683800000000  0.1842427800000000  0.7494788299999999   0.6294316200000001  0.8157572200000001  0.2505211700000000   0.1863256000000000  0.3705683800000000  0.2505211700000000   0.8157572200000001  0.1863256000000000  0.7494788299999999   0.1842427800000000  0.8136744000000000  0.2505211700000000   0.5682070299999999  0.8722767800000000  0.4226677400000000   0.4291280100000000  0.3503845100000000  0.7012898900000000   0.1277232200000000  0.6959302500000000  0.4226677400000000   0.6959302500000000  0.5682070299999999  0.5773322599999999   0.5708719900000000  0.6496154900000000  0.2987101100000000   0.9027225400000000  0.1035561900000000  0.7433917000000000   0.4317854800000000  0.1747515500000000  0.9560090999999999   0.0787435100000000  0.4291280100000000  0.2987101100000000   0.5682145199999999  0.8252484500000000  0.0439909000000000   0.8964438100000000  0.7991663300000000  0.7433917000000000   0.1035561900000000  0.2008336700000000  0.2566083000000000   0.6496154900000000  0.0787435100000000  0.7012898900000000   0.2008336700000000  0.0972774600000000  0.7433917000000000   0.8722767800000000  0.3040697500000000  0.5773322599999999   0.9212564900000000  0.5708719900000000  0.7012898900000000   0.3040697500000000  0.4317929700000000  0.4226677400000000   0.7429660700000000  0.5682145199999999  0.9560090999999999   0.4317929700000000  0.1277232200000000  0.5773322599999999   0.2570339300000000  0.4317854800000000  0.0439909000000000   0.0972774600000000  0.8964438100000000  0.2566083000000000   0.8252484500000000  0.2570339300000000  0.9560090999999999   0.7991663300000000  0.9027225400000000  0.2566083000000000   0.3503845100000000  0.9212564900000000  0.2987101100000000   0.1747515500000000  0.7429660700000000  0.0439909000000000   0.8627947000000000  0.4800193600000000  0.3099879000000000   0.6172246699999999  0.1372053000000000  0.3099879000000000   0.3827753300000000  0.8627947000000000  0.6900121000000000   0.4800193600000000  0.6172246699999999  0.6900121000000000   0.5199806400000000  0.3827753300000000  0.3099879000000000   0.1372053000000000  0.5199806400000000  0.6900121000000000vasp-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     2     2     3 0.000 0.000 0.000