# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fb63e2d4-0acc-41d2-8937-b2da7da466aa/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 Na3AlP2 / Ibam (72) / materials id 5122](https://mdr.nims.go.jp/datasets/1a7c9249-dab2-44cf-879d-1b160b66abc7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Al P   1.0     6.7238794300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1837394799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0001680200000003 Na Al P  12   4   8Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.1900251700000000  0.8092873600000000  0.0000000000000000   0.8099748300000000  0.8092873600000000  0.5000000000000000   0.6900251700000000  0.6907126400000000  0.0000000000000000   0.3099748300000000  0.6907126400000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.6900251700000000  0.3092873600000000  0.5000000000000000   0.3099748300000000  0.3092873600000000  0.0000000000000000   0.1900251700000000  0.1907126400000000  0.5000000000000000   0.8099748300000000  0.1907126400000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.1979937400000000  0.8981395700000000  0.5000000000000000   0.3020062600000000  0.6018604300000000  0.0000000000000000   0.8020062600000000  0.8981395700000000  0.0000000000000000   0.6979937400000000  0.6018604300000000  0.5000000000000000   0.6979937400000000  0.3981395700000000  0.0000000000000000   0.8020062600000000  0.1018604300000000  0.5000000000000000   0.3020062600000000  0.3981395700000000  0.5000000000000000   0.1979937400000000  0.1018604300000000  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