# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e6bfe41-d03a-45c5-87f5-3c34e127a615/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 Na2ZrSe3 / C2/m (12) / materials id 7219](https://mdr.nims.go.jp/datasets/b95a66f9-ce39-442d-8bad-293b0df85463)

## 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>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 Se Zr   1.0     6.8836925899999999    0.0000000000000000    0.0042020400000000     0.0000000000000000   11.9544367699999992    0.0000000000000000    -2.3274360500000002    0.0000000000000000    6.8249599200000004 Na Se Zr   8  12   4Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.1570807900000000  0.5000000000000000   0.5000000000000000  0.3429192100000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.6570807900000000  0.5000000000000000   0.0000000000000000  0.8429192100000000  0.5000000000000000   0.2560402400000000  0.1798711700000000  0.2258146500000000   0.2843391100000000  0.0000000000000000  0.7769949300000000   0.2439597600000000  0.3201288300000000  0.7741853500000000   0.7439597600000001  0.1798711700000000  0.7741853500000000   0.7560402400000000  0.3201288300000000  0.2258146500000000   0.7156608900000000  0.0000000000000000  0.2230050700000000   0.7560402400000000  0.6798711700000000  0.2258146500000000   0.7843391100000000  0.5000000000000000  0.7769949300000000   0.7439597600000001  0.8201288300000000  0.7741853500000000   0.2439597600000000  0.6798711700000000  0.7741853500000000   0.2560402400000000  0.8201288300000000  0.2258146500000000   0.2156608900000000  0.5000000000000000  0.2230050700000000   0.5000000000000000  0.1688764600000000  0.0000000000000000   0.0000000000000000  0.3311235400000000  0.0000000000000000   0.0000000000000000  0.6688764600000000  0.0000000000000000   0.5000000000000000  0.8311235400000000  0.0000000000000000vasp-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     2     3 0.000 0.000 0.000