# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/337931de-dbd6-41d2-b8c8-a52b0d1a7c68/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 Na3AlSe3 / P2_1/c (14) / materials id 9682](https://mdr.nims.go.jp/datasets/7c82da9f-4f18-4640-843f-95f74274b864)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>  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 Al Se   1.0     7.4351087099999997    0.0000000000000000    0.0225779000000000     0.0000000000000000    7.1709871300000003    0.0000000000000000    -7.3590323000000000    0.0000000000000000   13.1184986800000001 Na Al Se  12   4  12Direct   0.4404428400000000  0.4749152900000000  0.2152814100000000   0.5595571600000000  0.9749152900000000  0.2847185900000000   0.5595571600000000  0.5250847100000000  0.7847185900000000   0.4404428400000000  0.0250847100000000  0.7152814100000000   0.2282606000000000  0.5054063700000000  0.3895818600000000   0.7717394000000000  0.0054063700000000  0.1104181400000000   0.7717394000000000  0.4945936300000000  0.6104181399999999   0.2282606000000000  0.9945936300000000  0.8895818600000001   0.8117191800000000  0.5059143900000000  0.0997267300000000   0.1882808200000000  0.0059143900000000  0.4002732700000000   0.1882808200000000  0.4940856100000000  0.9002732700000000   0.8117191800000000  0.9940856100000000  0.5997267300000000   0.1629141700000000  0.8603305300000000  0.0805182700000000   0.8370858300000000  0.3603305300000000  0.4194817300000000   0.8370858300000000  0.1396694700000000  0.9194817300000000   0.1629141700000000  0.6396694700000001  0.5805182700000000   0.8454564700000000  0.7010322099999999  0.4276870700000000   0.1545435300000000  0.2010322100000000  0.0723129300000000   0.1545435300000000  0.2989677900000000  0.5723129300000001   0.8454564700000000  0.7989677900000001  0.9276870699999999   0.8448757700000000  0.2628431200000000  0.2718283300000000   0.1551242300000000  0.7628431200000000  0.2281716700000000   0.1551242300000000  0.7371568800000000  0.7281716700000000   0.8448757700000000  0.2371568800000000  0.7718283300000000   0.4505872700000000  0.7437612300000001  0.0726645300000000   0.5494127300000000  0.2437612300000000  0.4273354700000000   0.5494127300000000  0.2562387700000000  0.9273354700000001   0.4505872700000000  0.7562387699999999  0.5726645299999999vasp-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     3     3     2 0.000 0.000 0.000