# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bcedba01-b14c-43e2-82fb-da9d258d3ec9/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 Na2Al2As3 / P2_1/c (14) / materials id 17473](https://mdr.nims.go.jp/datasets/ec5fd6cf-4797-48e4-a11b-ab71e044654f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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   1.0    13.0509260099999995    0.0000000000000000    0.0243760300000000     0.0000000000000000    6.6561381700000002    0.0000000000000000    -0.0562544100000000    0.0000000000000000   14.3760421899999997 Na Al As  16  16  24Direct   0.1376065000000000  0.9483785500000000  0.0106372700000000   0.8623935000000000  0.4483785500000000  0.4893627300000000   0.8623935000000000  0.0516214500000000  0.9893627300000000   0.1376065000000000  0.5516214500000001  0.5106372699999999   0.6512457899999999  0.5832494800000000  0.9791035700000000   0.3487542100000000  0.0832494800000000  0.5208964300000001   0.3487542100000000  0.4167505200000000  0.0208964300000000   0.6512457899999999  0.9167505200000000  0.4791035700000000   0.9158597700000000  0.5499674700000000  0.8931399700000000   0.0841402300000000  0.0499674700000000  0.6068600300000000   0.0841402300000000  0.4500325300000000  0.1068600300000000   0.9158597700000000  0.9500325300000000  0.3931399700000000   0.4346201600000000  0.9035335400000000  0.0854555400000000   0.5653798400000001  0.4035335400000000  0.4145444600000000   0.5653798400000001  0.0964664600000000  0.9145444600000000   0.4346201600000000  0.5964664600000000  0.5854555400000000   0.6840713400000000  0.2833764700000000  0.1645193000000000   0.3159286600000000  0.7833764700000000  0.3354807000000000   0.3159286600000000  0.7166235300000000  0.8354807000000000   0.6840713400000000  0.2166235300000000  0.6645193000000000   0.0945618900000000  0.7906988900000000  0.2703712400000000   0.9054381100000000  0.2906988900000000  0.2296287600000000   0.9054381100000000  0.2093011100000000  0.7296287600000000   0.0945618900000000  0.7093011100000000  0.7703712400000000   0.8122814000000000  0.7584486100000000  0.1717626800000000   0.1877186000000000  0.2584486100000000  0.3282373200000000   0.1877186000000000  0.2415513900000000  0.8282373199999999   0.8122814000000000  0.7415513899999999  0.6717626800000001   0.5897890700000000  0.7601238900000000  0.2405733200000000   0.4102109300000000  0.2601238900000000  0.2594266800000000   0.4102109300000000  0.2398761100000000  0.7594266800000000   0.5897890700000000  0.7398761100000000  0.7405733200000000   0.9689290800000000  0.9656808400000000  0.1716818300000000   0.0310709200000000  0.4656808400000000  0.3283181700000000   0.0310709200000000  0.0343191600000000  0.8283181700000000   0.9689290800000000  0.5343191600000000  0.6716818300000000   0.8390379400000000  0.4473652000000000  0.0846553200000000   0.1609620600000000  0.9473652000000000  0.4153446800000000   0.1609620600000000  0.5526348000000000  0.9153446800000000   0.8390379400000000  0.0526348000000000  0.5846553200000000   0.6613191400000000  0.9442292500000000  0.1029603700000000   0.3386808600000000  0.4442292500000000  0.3970396300000000   0.3386808600000000  0.0557707500000000  0.8970396300000000   0.6613191400000000  0.5557707500000000  0.6029603700000000   0.7480308900000000  0.8437357000000000  0.8297357900000000   0.2519691100000000  0.3437357000000000  0.6702642100000000   0.2519691100000000  0.1562643000000000  0.1702642100000000   0.7480308900000000  0.6562643000000000  0.3297357900000000   0.5197897600000000  0.4666688100000000  0.1563378100000000   0.4802102400000000  0.9666688100000000  0.3436621900000000   0.4802102400000000  0.5333311900000000  0.8436621900000000   0.5197897600000000  0.0333311900000000  0.6563378100000000   0.7484172200000000  0.2209937000000000  0.8255779700000000   0.2515827800000000  0.7209937000000000  0.6744220300000000   0.2515827800000000  0.7790063000000000  0.1744220300000000   0.7484172200000000  0.2790063000000000  0.3255779700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     3     1 0.000 0.000 0.000