# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b0e0559-60a5-42ba-9ec7-b378c4021e07/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 Na3Al2(AsO4)3 / C2 (5) / materials id 556676](https://mdr.nims.go.jp/datasets/35556e66-bbbb-4c0c-a587-d2a72957b369)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>  24</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 Na Al As O   1.0    14.5737745699999994    0.0000000000000000    0.0263068700000000     0.0000000000000000   13.3604283000000006    0.0000000000000000    -1.1616761200000001    0.0000000000000000    9.7229597000000005 Na Al As O  24  16  24  96Direct   0.3141333100000000  0.8574202600000000  0.0178684800000000   0.7011625100000001  0.9973780900000000  0.3234630600000000   0.2507298200000000  0.7504325400000000  0.7348392000000000   0.6858666900000000  0.8574202600000000  0.9821315200000000   0.7492701800000000  0.7504325400000000  0.2651608000000000   0.2988374900000000  0.9973780900000000  0.6765369400000000   0.6834971900000000  0.0442998600000000  0.7654776500000000   0.6000272600000001  0.6261292300000000  0.0921814100000000   0.4003297800000000  0.3580473900000000  0.4263598400000000   0.5996702199999999  0.3580473900000000  0.5736401600000001   0.3999727400000000  0.6261292300000000  0.9078185900000000   0.3165028100000000  0.0442998600000000 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0.9221864600000000   0.0395206200000000  0.4382521400000000  0.8741417800000000vasp-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