# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/280c2112-31af-4a90-ab6d-08f3dd39a14c/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 NaNd(GaSe2)4 / Fddd (70) / materials id 570876](https://mdr.nims.go.jp/datasets/4fbc58ba-74f1-4831-a1f1-ffe1b61cf8b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  64</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c> 128</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 = 367.498300     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 Nd Ga Se   1.0    12.6280815200000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   20.9286601999999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.9471018800000017 Na Nd Ga Se  16  16  64 128Direct   0.2500000000000000  0.2500000000000000  0.4968554300000000   0.7500000000000000  0.2500000000000000  0.5031445700000000   0.0000000000000000  0.5000000000000000  0.7468554300000000   0.5000000000000000  0.5000000000000000  0.7531445700000000   0.2500000000000000  0.7500000000000000  0.9968554300000000   0.7500000000000000  0.7500000000000000  0.0031445700000000   0.0000000000000000  0.0000000000000000  0.2468554300000000   0.5000000000000000  0.0000000000000000  0.2531445700000000   0.7500000000000000  0.2500000000000000  0.9968554300000000   0.2500000000000000  0.2500000000000000  0.0031445700000000   0.5000000000000000  0.5000000000000000  0.2468554300000000   0.0000000000000000  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0.7136558200000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     1 0.000 0.000 0.000