# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/647ea060-ad1b-47e5-9d6e-67297f021b01/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 Na2PSe3 / Cmce (64) / materials id 567228](https://mdr.nims.go.jp/datasets/e5f74853-d895-4320-9aea-f4aee1da02d6)

## 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>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 P Se   1.0    11.6822342399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1157673199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9492285899999997 Na P Se  16   8  24Direct   0.2500000000000000  0.0264035200000000  0.2500000000000000   0.2500000000000000  0.9735964800000000  0.7500000000000000   0.0000000000000000  0.3148684300000000  0.1573861900000000   0.0000000000000000  0.6851315700000000  0.8426138100000000   0.7500000000000000  0.0264035200000000  0.2500000000000000   0.0000000000000000  0.8148684300000000  0.3426138100000000   0.0000000000000000  0.1851315700000000  0.6573861900000000   0.7500000000000000  0.9735964800000000  0.7500000000000000   0.7500000000000000  0.5264035200000000  0.2500000000000000   0.7500000000000000  0.4735964800000000  0.7500000000000000   0.5000000000000000  0.8148684300000000  0.1573861900000000   0.5000000000000000  0.1851315700000000  0.8426138100000000   0.2500000000000000  0.5264035200000000  0.2500000000000000   0.5000000000000000  0.3148684300000000  0.3426138100000000   0.5000000000000000  0.6851315700000000  0.6573861900000000   0.2500000000000000  0.4735964800000000  0.7500000000000000   0.0000000000000000  0.5792889200000000  0.4456518200000000   0.0000000000000000  0.0792889200000000  0.0543481800000000   0.0000000000000000  0.4207110800000000  0.5543481800000001   0.0000000000000000  0.9207110800000000  0.9456518200000000   0.5000000000000000  0.0792889200000000  0.4456518200000000   0.5000000000000000  0.5792889200000000  0.0543481800000000   0.5000000000000000  0.9207110800000000  0.5543481800000001   0.5000000000000000  0.4207110800000000  0.9456518200000000   0.1558560200000000  0.6566182000000000  0.5338803300000000   0.8441439800000000  0.6566182000000000  0.5338803300000000   0.0000000000000000  0.5532137400000000  0.1715461500000000   0.8441439800000000  0.1566182000000000  0.9661196700000000   0.1558560200000000  0.1566182000000000  0.9661196700000000   0.1558560200000000  0.3433818000000000  0.4661196700000000   0.0000000000000000  0.9467862600000000  0.6715461500000000   0.0000000000000000  0.0532137400000000  0.3284538500000000   0.1558560200000000  0.8433818000000000  0.0338803300000000   0.8441439800000000  0.8433818000000000  0.0338803300000000   0.8441439800000000  0.3433818000000000  0.4661196700000000   0.0000000000000000  0.4467862600000000  0.8284538500000000   0.6558560200000000  0.1566182000000000  0.5338803300000000   0.3441439800000000  0.1566182000000000  0.5338803300000000   0.5000000000000000  0.0532137400000000  0.1715461500000000   0.3441439800000000  0.6566182000000000  0.9661196700000000   0.6558560200000000  0.6566182000000000  0.9661196700000000   0.6558560200000000  0.8433818000000000  0.4661196700000000   0.5000000000000000  0.4467862600000000  0.6715461500000000   0.5000000000000000  0.5532137400000000  0.3284538500000000   0.6558560200000000  0.3433818000000000  0.0338803300000000   0.3441439800000000  0.3433818000000000  0.0338803300000000   0.3441439800000000  0.8433818000000000  0.4661196700000000   0.5000000000000000  0.9467862600000000  0.8284538500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     1     2 0.000 0.000 0.000